XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:13 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_14.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_14.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_14.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_14.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/9d/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 01:57:29 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/9d/analyzed_input/analyzed_14.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1696.95 COOR>REMARK E-NOE_restraints: 41.3924 COOR>REMARK E-CDIH_restraints: 5.93572 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.500525E-02 COOR>REMARK RMS-CDIH_restraints: 0.822551 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 6 19 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:41 created by user: COOR>ATOM 1 HA MET 1 1.966 -0.968 -1.711 1.00 0.00 COOR>ATOM 2 CB MET 1 1.509 1.072 -2.180 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.732000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.945000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.881000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.336000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.002000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -38.740000 X-PLOR>evaluate ($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= 1680(MAXA= 36000) NBOND= 1703(MAXB= 36000) NTHETA= 3065(MAXT= 36000) NGRP= 105(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1761(MAXA= 36000) NBOND= 1757(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 132(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1845(MAXA= 36000) NBOND= 1813(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 160(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1986(MAXA= 36000) NBOND= 1907(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2634(MAXA= 36000) NBOND= 2339(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2184(MAXA= 36000) NBOND= 2039(MAXB= 36000) NTHETA= 3233(MAXT= 36000) NGRP= 273(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2832(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3039(MAXA= 36000) NBOND= 2609(MAXB= 36000) NTHETA= 3518(MAXT= 36000) NGRP= 558(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2397(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3045(MAXA= 36000) NBOND= 2613(MAXB= 36000) NTHETA= 3520(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2415(MAXA= 36000) NBOND= 2193(MAXB= 36000) NTHETA= 3310(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3063(MAXA= 36000) NBOND= 2625(MAXB= 36000) NTHETA= 3526(MAXT= 36000) NGRP= 566(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2517(MAXA= 36000) NBOND= 2261(MAXB= 36000) NTHETA= 3344(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3165(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 3560(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3174(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3174(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3563(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2619(MAXA= 36000) NBOND= 2329(MAXB= 36000) NTHETA= 3378(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3267(MAXA= 36000) NBOND= 2761(MAXB= 36000) NTHETA= 3594(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2802(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 3439(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2922(MAXA= 36000) NBOND= 2531(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3570(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 3695(MAXT= 36000) NGRP= 735(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2922(MAXA= 36000) NBOND= 2531(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3570(MAXA= 36000) NBOND= 2963(MAXB= 36000) NTHETA= 3695(MAXT= 36000) NGRP= 735(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3789(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 3768(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3144(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3553(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3792(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3330(MAXA= 36000) NBOND= 2803(MAXB= 36000) NTHETA= 3615(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3978(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3333(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3981(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3408(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 681(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3609(MAXA= 36000) NBOND= 2989(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 748(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4257(MAXA= 36000) NBOND= 3421(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 964(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3675(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 770(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4323(MAXA= 36000) NBOND= 3465(MAXB= 36000) NTHETA= 3946(MAXT= 36000) NGRP= 986(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3675(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 770(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4323(MAXA= 36000) NBOND= 3465(MAXB= 36000) NTHETA= 3946(MAXT= 36000) NGRP= 986(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3753(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3984(MAXA= 36000) NBOND= 3239(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4632(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4194(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 943(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4842(MAXA= 36000) NBOND= 3811(MAXB= 36000) NTHETA= 4119(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4410(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5058(MAXA= 36000) NBOND= 3955(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4542(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5190(MAXA= 36000) NBOND= 4043(MAXB= 36000) NTHETA= 4235(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4542(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5190(MAXA= 36000) NBOND= 4043(MAXB= 36000) NTHETA= 4235(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5205(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4240(MAXT= 36000) NGRP= 1280(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4623(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 1086(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5271(MAXA= 36000) NBOND= 4097(MAXB= 36000) NTHETA= 4262(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4626(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5274(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 4263(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4626(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 1087(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5274(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 4263(MAXT= 36000) NGRP= 1303(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5349(MAXA= 36000) NBOND= 4149(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(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= 4701(MAXA= 36000) NBOND= 3717(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 1112(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 4701 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/9d/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 2.960 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 3 atoms have been selected out of 4701 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 1 atoms have been selected out of 4701 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4701 SELRPN: 2 atoms have been selected out of 4701 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/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4701 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 4701 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4701 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4701 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4701 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3024 atoms have been selected out of 4701 SELRPN: 3024 atoms have been selected out of 4701 SELRPN: 3024 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4701 SELRPN: 1677 atoms have been selected out of 4701 SELRPN: 1677 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9072 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12421 exclusions, 4287 interactions(1-4) and 8134 GB exclusions NBONDS: found 456168 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7707.405 grad(E)=18.896 E(BOND)=353.352 E(ANGL)=272.152 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1017.399 E(ELEC)=-10129.945 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7793.917 grad(E)=17.962 E(BOND)=358.903 E(ANGL)=279.973 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1008.802 E(ELEC)=-10221.231 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7893.457 grad(E)=17.796 E(BOND)=431.108 E(ANGL)=380.083 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=986.485 E(ELEC)=-10470.771 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8035.470 grad(E)=17.143 E(BOND)=538.162 E(ANGL)=315.429 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=969.649 E(ELEC)=-10638.348 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8093.410 grad(E)=17.359 E(BOND)=728.649 E(ANGL)=278.843 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=952.162 E(ELEC)=-10832.702 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8296.822 grad(E)=17.135 E(BOND)=763.367 E(ANGL)=281.416 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=956.278 E(ELEC)=-11077.521 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8433.546 grad(E)=18.298 E(BOND)=1041.941 E(ANGL)=302.829 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=977.520 E(ELEC)=-11535.474 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-8756.434 grad(E)=20.017 E(BOND)=933.246 E(ANGL)=359.172 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1031.504 E(ELEC)=-11859.995 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-8757.437 grad(E)=19.706 E(BOND)=932.264 E(ANGL)=346.595 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1027.235 E(ELEC)=-11843.169 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9101.544 grad(E)=18.670 E(BOND)=910.901 E(ANGL)=338.899 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1078.480 E(ELEC)=-12209.462 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9102.930 grad(E)=18.453 E(BOND)=905.066 E(ANGL)=326.989 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1073.938 E(ELEC)=-12188.562 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9256.282 grad(E)=17.561 E(BOND)=675.584 E(ANGL)=312.000 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1062.778 E(ELEC)=-12086.281 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9259.513 grad(E)=17.275 E(BOND)=695.757 E(ANGL)=300.426 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1063.897 E(ELEC)=-12099.232 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9332.437 grad(E)=16.905 E(BOND)=609.516 E(ANGL)=281.915 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1061.451 E(ELEC)=-12064.957 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9344.294 grad(E)=17.102 E(BOND)=573.772 E(ANGL)=286.457 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1060.332 E(ELEC)=-12044.493 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9397.271 grad(E)=17.237 E(BOND)=515.803 E(ANGL)=347.284 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1049.300 E(ELEC)=-12089.295 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9398.329 grad(E)=17.095 E(BOND)=521.563 E(ANGL)=333.759 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1050.507 E(ELEC)=-12083.796 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9481.449 grad(E)=16.984 E(BOND)=481.866 E(ANGL)=326.680 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1042.515 E(ELEC)=-12112.148 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-9547.991 grad(E)=17.516 E(BOND)=484.537 E(ANGL)=320.566 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1034.718 E(ELEC)=-12167.450 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9736.563 grad(E)=17.575 E(BOND)=582.611 E(ANGL)=301.706 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1006.157 E(ELEC)=-12406.674 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456449 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-9749.721 grad(E)=18.074 E(BOND)=640.996 E(ANGL)=318.528 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1001.010 E(ELEC)=-12489.893 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9783.548 grad(E)=18.500 E(BOND)=994.823 E(ANGL)=343.546 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=969.350 E(ELEC)=-12870.905 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-9860.721 grad(E)=16.966 E(BOND)=793.271 E(ANGL)=285.417 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=980.206 E(ELEC)=-12699.252 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9900.802 grad(E)=16.840 E(BOND)=738.117 E(ANGL)=282.360 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=978.005 E(ELEC)=-12678.922 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-9935.440 grad(E)=17.147 E(BOND)=659.573 E(ANGL)=287.919 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=974.422 E(ELEC)=-12636.991 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9980.782 grad(E)=17.556 E(BOND)=617.879 E(ANGL)=332.120 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=983.364 E(ELEC)=-12693.782 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9990.251 grad(E)=17.065 E(BOND)=624.679 E(ANGL)=302.838 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=980.141 E(ELEC)=-12677.546 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10036.407 grad(E)=17.190 E(BOND)=621.133 E(ANGL)=320.085 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=993.418 E(ELEC)=-12750.680 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10040.732 grad(E)=17.410 E(BOND)=628.448 E(ANGL)=332.984 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1000.713 E(ELEC)=-12782.515 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-10098.493 grad(E)=16.819 E(BOND)=598.840 E(ANGL)=293.188 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1010.289 E(ELEC)=-12780.447 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-10100.951 grad(E)=16.893 E(BOND)=594.255 E(ANGL)=292.152 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1012.967 E(ELEC)=-12779.962 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10137.583 grad(E)=16.813 E(BOND)=590.474 E(ANGL)=286.918 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1017.229 E(ELEC)=-12811.842 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10192.869 grad(E)=17.521 E(BOND)=610.608 E(ANGL)=314.351 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1037.748 E(ELEC)=-12935.214 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10280.586 grad(E)=17.372 E(BOND)=718.074 E(ANGL)=320.093 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1056.360 E(ELEC)=-13154.750 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-10281.753 grad(E)=17.244 E(BOND)=702.208 E(ANGL)=314.293 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1053.739 E(ELEC)=-13131.631 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10365.854 grad(E)=17.051 E(BOND)=648.889 E(ANGL)=294.785 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1064.125 E(ELEC)=-13153.290 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456796 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10374.311 grad(E)=17.412 E(BOND)=635.335 E(ANGL)=303.592 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1069.348 E(ELEC)=-13162.223 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10462.166 grad(E)=17.092 E(BOND)=643.402 E(ANGL)=304.921 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1104.512 E(ELEC)=-13294.639 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-10465.311 grad(E)=16.903 E(BOND)=634.363 E(ANGL)=296.682 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1098.476 E(ELEC)=-13274.469 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10503.022 grad(E)=16.819 E(BOND)=619.739 E(ANGL)=299.980 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1109.109 E(ELEC)=-13311.487 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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 | ------------------------------------------------------------------------------- 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 4701 X-PLOR> vector do (refx=x) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refy=y) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refz=z) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1857 atoms have been selected out of 4701 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4701 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4701 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4701 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4701 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4701 SELRPN: 0 atoms have been selected out of 4701 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14103 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12421 exclusions, 4287 interactions(1-4) and 8134 GB exclusions NBONDS: found 456859 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 =-10503.022 grad(E)=16.819 E(BOND)=619.739 E(ANGL)=299.980 | | E(DIHE)=725.773 E(IMPR)=6.536 E(VDW )=1109.109 E(ELEC)=-13311.487 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=41.392 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10503.660 grad(E)=16.452 E(BOND)=606.685 E(ANGL)=298.463 | | E(DIHE)=725.724 E(IMPR)=22.620 E(VDW )=1107.115 E(ELEC)=-13311.474 | | E(HARM)=0.001 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=41.322 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10637.686 grad(E)=13.504 E(BOND)=503.008 E(ANGL)=285.799 | | E(DIHE)=725.284 E(IMPR)=23.932 E(VDW )=1089.455 E(ELEC)=-13311.355 | | E(HARM)=0.055 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=40.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10877.836 grad(E)=7.752 E(BOND)=341.908 E(ANGL)=251.091 | | E(DIHE)=723.355 E(IMPR)=55.929 E(VDW )=1017.546 E(ELEC)=-13310.828 | | E(HARM)=1.352 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=38.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11016.956 grad(E)=5.458 E(BOND)=299.207 E(ANGL)=238.876 | | E(DIHE)=722.281 E(IMPR)=50.383 E(VDW )=960.112 E(ELEC)=-13327.218 | | E(HARM)=2.043 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=34.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11088.345 grad(E)=7.231 E(BOND)=330.682 E(ANGL)=234.749 | | E(DIHE)=720.821 E(IMPR)=48.343 E(VDW )=890.562 E(ELEC)=-13349.696 | | E(HARM)=4.009 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=30.323 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11300.108 grad(E)=5.912 E(BOND)=312.749 E(ANGL)=201.728 | | E(DIHE)=718.948 E(IMPR)=80.195 E(VDW )=776.722 E(ELEC)=-13424.719 | | E(HARM)=10.280 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=21.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-11305.719 grad(E)=7.067 E(BOND)=331.716 E(ANGL)=203.113 | | E(DIHE)=718.617 E(IMPR)=86.017 E(VDW )=758.800 E(ELEC)=-13438.976 | | E(HARM)=12.061 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=20.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11464.910 grad(E)=7.218 E(BOND)=340.411 E(ANGL)=237.580 | | E(DIHE)=714.274 E(IMPR)=99.186 E(VDW )=638.919 E(ELEC)=-13543.073 | | E(HARM)=30.435 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=12.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-11475.117 grad(E)=5.647 E(BOND)=309.850 E(ANGL)=223.921 | | E(DIHE)=715.055 E(IMPR)=96.481 E(VDW )=658.577 E(ELEC)=-13522.894 | | E(HARM)=25.989 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=14.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11568.670 grad(E)=5.849 E(BOND)=309.173 E(ANGL)=224.151 | | E(DIHE)=712.386 E(IMPR)=96.468 E(VDW )=615.182 E(ELEC)=-13577.651 | | E(HARM)=36.876 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=11.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11568.714 grad(E)=5.746 E(BOND)=307.684 E(ANGL)=223.796 | | E(DIHE)=712.440 E(IMPR)=96.439 E(VDW )=616.020 E(ELEC)=-13576.490 | | E(HARM)=36.608 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=11.742 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11665.146 grad(E)=4.935 E(BOND)=295.463 E(ANGL)=226.415 | | E(DIHE)=710.224 E(IMPR)=95.925 E(VDW )=583.854 E(ELEC)=-13639.086 | | E(HARM)=48.724 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=10.405 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11665.204 grad(E)=5.057 E(BOND)=297.079 E(ANGL)=226.738 | | E(DIHE)=710.171 E(IMPR)=95.951 E(VDW )=583.111 E(ELEC)=-13640.651 | | E(HARM)=49.065 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=10.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-11752.201 grad(E)=3.670 E(BOND)=295.039 E(ANGL)=233.982 | | E(DIHE)=708.321 E(IMPR)=94.081 E(VDW )=556.352 E(ELEC)=-13717.738 | | E(HARM)=64.677 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=9.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-11754.175 grad(E)=4.216 E(BOND)=304.527 E(ANGL)=237.234 | | E(DIHE)=708.011 E(IMPR)=94.104 E(VDW )=552.163 E(ELEC)=-13731.211 | | E(HARM)=67.777 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=9.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11827.873 grad(E)=3.510 E(BOND)=292.567 E(ANGL)=230.774 | | E(DIHE)=706.308 E(IMPR)=98.055 E(VDW )=535.018 E(ELEC)=-13783.834 | | E(HARM)=81.633 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=9.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-11831.260 grad(E)=4.280 E(BOND)=301.164 E(ANGL)=232.042 | | E(DIHE)=705.859 E(IMPR)=99.380 E(VDW )=530.954 E(ELEC)=-13797.723 | | E(HARM)=85.731 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=9.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11903.294 grad(E)=4.391 E(BOND)=305.299 E(ANGL)=228.208 | | E(DIHE)=703.017 E(IMPR)=99.474 E(VDW )=510.042 E(ELEC)=-13864.939 | | E(HARM)=104.737 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=9.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11903.583 grad(E)=4.123 E(BOND)=301.710 E(ANGL)=227.640 | | E(DIHE)=703.185 E(IMPR)=99.394 E(VDW )=511.155 E(ELEC)=-13860.954 | | E(HARM)=103.485 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=9.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11973.825 grad(E)=3.226 E(BOND)=287.351 E(ANGL)=215.441 | | E(DIHE)=701.637 E(IMPR)=99.099 E(VDW )=504.476 E(ELEC)=-13908.299 | | E(HARM)=115.022 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=9.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11974.049 grad(E)=3.414 E(BOND)=289.191 E(ANGL)=215.643 | | E(DIHE)=701.555 E(IMPR)=99.136 E(VDW )=504.183 E(ELEC)=-13911.116 | | E(HARM)=115.809 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=9.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12030.757 grad(E)=3.089 E(BOND)=278.006 E(ANGL)=209.239 | | E(DIHE)=699.568 E(IMPR)=97.697 E(VDW )=501.474 E(ELEC)=-13958.581 | | E(HARM)=129.065 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=10.797 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12031.981 grad(E)=3.577 E(BOND)=282.455 E(ANGL)=209.537 | | E(DIHE)=699.258 E(IMPR)=97.543 E(VDW )=501.224 E(ELEC)=-13966.643 | | E(HARM)=131.556 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=10.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12079.996 grad(E)=4.205 E(BOND)=293.823 E(ANGL)=199.844 | | E(DIHE)=698.107 E(IMPR)=96.630 E(VDW )=502.587 E(ELEC)=-14035.864 | | E(HARM)=150.333 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=12.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-12081.426 grad(E)=3.560 E(BOND)=285.922 E(ANGL)=199.753 | | E(DIHE)=698.243 E(IMPR)=96.683 E(VDW )=502.199 E(ELEC)=-14025.810 | | E(HARM)=147.374 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=11.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12140.828 grad(E)=2.996 E(BOND)=283.288 E(ANGL)=185.562 | | E(DIHE)=697.582 E(IMPR)=94.119 E(VDW )=504.463 E(ELEC)=-14082.365 | | E(HARM)=161.538 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=12.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12143.560 grad(E)=3.658 E(BOND)=291.495 E(ANGL)=184.616 | | E(DIHE)=697.449 E(IMPR)=93.624 E(VDW )=505.452 E(ELEC)=-14097.430 | | E(HARM)=165.749 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=12.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-12177.008 grad(E)=4.859 E(BOND)=321.261 E(ANGL)=186.462 | | E(DIHE)=696.286 E(IMPR)=87.990 E(VDW )=505.367 E(ELEC)=-14176.063 | | E(HARM)=187.198 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=12.982 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-12185.972 grad(E)=3.165 E(BOND)=297.238 E(ANGL)=182.534 | | E(DIHE)=696.622 E(IMPR)=89.559 E(VDW )=504.987 E(ELEC)=-14151.254 | | E(HARM)=179.944 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=12.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12227.069 grad(E)=2.408 E(BOND)=291.025 E(ANGL)=184.188 | | E(DIHE)=696.391 E(IMPR)=88.040 E(VDW )=504.856 E(ELEC)=-14197.516 | | E(HARM)=192.127 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=12.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-12230.794 grad(E)=3.132 E(BOND)=298.397 E(ANGL)=186.963 | | E(DIHE)=696.319 E(IMPR)=87.588 E(VDW )=505.057 E(ELEC)=-14216.297 | | E(HARM)=197.435 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=12.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12274.137 grad(E)=3.363 E(BOND)=296.195 E(ANGL)=190.168 | | E(DIHE)=696.012 E(IMPR)=84.746 E(VDW )=507.116 E(ELEC)=-14275.298 | | E(HARM)=213.807 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=12.304 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12274.137 grad(E)=3.358 E(BOND)=296.150 E(ANGL)=190.151 | | E(DIHE)=696.013 E(IMPR)=84.750 E(VDW )=507.111 E(ELEC)=-14275.207 | | E(HARM)=213.780 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=12.304 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12314.984 grad(E)=3.152 E(BOND)=293.059 E(ANGL)=196.653 | | E(DIHE)=695.185 E(IMPR)=83.347 E(VDW )=508.635 E(ELEC)=-14332.536 | | E(HARM)=227.770 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=11.988 | | E(COUP)=0.000 E(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 =-12315.138 grad(E)=2.977 E(BOND)=291.466 E(ANGL)=195.744 | | E(DIHE)=695.228 E(IMPR)=83.391 E(VDW )=508.489 E(ELEC)=-14329.226 | | E(HARM)=226.885 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=11.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12349.271 grad(E)=2.705 E(BOND)=285.705 E(ANGL)=198.572 | | E(DIHE)=694.710 E(IMPR)=82.311 E(VDW )=511.825 E(ELEC)=-14371.918 | | E(HARM)=236.199 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=11.764 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12349.323 grad(E)=2.809 E(BOND)=286.504 E(ANGL)=198.894 | | E(DIHE)=694.691 E(IMPR)=82.281 E(VDW )=511.985 E(ELEC)=-14373.657 | | E(HARM)=236.612 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=11.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12384.734 grad(E)=2.595 E(BOND)=285.247 E(ANGL)=196.270 | | E(DIHE)=694.038 E(IMPR)=80.669 E(VDW )=516.110 E(ELEC)=-14416.470 | | E(HARM)=246.196 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=11.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12385.348 grad(E)=2.954 E(BOND)=288.575 E(ANGL)=196.753 | | E(DIHE)=693.947 E(IMPR)=80.475 E(VDW )=516.819 E(ELEC)=-14422.924 | | E(HARM)=247.762 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=11.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14103 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12633.110 grad(E)=3.058 E(BOND)=288.575 E(ANGL)=196.753 | | E(DIHE)=693.947 E(IMPR)=80.475 E(VDW )=516.819 E(ELEC)=-14422.924 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=11.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12641.864 grad(E)=2.360 E(BOND)=283.270 E(ANGL)=195.827 | | E(DIHE)=693.832 E(IMPR)=80.714 E(VDW )=516.249 E(ELEC)=-14424.883 | | E(HARM)=0.005 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=11.335 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12653.177 grad(E)=2.193 E(BOND)=280.746 E(ANGL)=194.371 | | E(DIHE)=693.489 E(IMPR)=81.446 E(VDW )=514.589 E(ELEC)=-14430.791 | | E(HARM)=0.088 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=11.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12669.058 grad(E)=1.611 E(BOND)=278.891 E(ANGL)=190.613 | | E(DIHE)=693.230 E(IMPR)=81.572 E(VDW )=513.378 E(ELEC)=-14439.005 | | E(HARM)=0.211 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=10.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12675.558 grad(E)=2.372 E(BOND)=286.122 E(ANGL)=188.003 | | E(DIHE)=692.942 E(IMPR)=81.829 E(VDW )=512.104 E(ELEC)=-14448.602 | | E(HARM)=0.496 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=10.732 | | E(COUP)=0.000 E(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 =-12703.259 grad(E)=2.202 E(BOND)=290.104 E(ANGL)=182.443 | | E(DIHE)=692.199 E(IMPR)=84.444 E(VDW )=509.822 E(ELEC)=-14474.851 | | E(HARM)=1.487 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=10.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-12704.892 grad(E)=2.791 E(BOND)=296.039 E(ANGL)=182.430 | | E(DIHE)=691.985 E(IMPR)=85.373 E(VDW )=509.263 E(ELEC)=-14482.969 | | E(HARM)=1.944 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=10.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12737.532 grad(E)=2.313 E(BOND)=300.793 E(ANGL)=192.202 | | E(DIHE)=690.109 E(IMPR)=89.056 E(VDW )=502.807 E(ELEC)=-14528.096 | | E(HARM)=4.808 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=9.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12737.952 grad(E)=2.580 E(BOND)=303.799 E(ANGL)=194.389 | | E(DIHE)=689.880 E(IMPR)=89.611 E(VDW )=502.111 E(ELEC)=-14533.829 | | E(HARM)=5.289 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=9.516 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12765.053 grad(E)=2.366 E(BOND)=297.066 E(ANGL)=208.227 | | E(DIHE)=688.291 E(IMPR)=94.023 E(VDW )=499.831 E(ELEC)=-14572.865 | | E(HARM)=9.747 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=9.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12765.094 grad(E)=2.275 E(BOND)=296.557 E(ANGL)=207.501 | | E(DIHE)=688.350 E(IMPR)=93.840 E(VDW )=499.889 E(ELEC)=-14571.396 | | E(HARM)=9.547 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=9.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12785.489 grad(E)=2.463 E(BOND)=290.497 E(ANGL)=218.099 | | E(DIHE)=687.157 E(IMPR)=96.509 E(VDW )=500.380 E(ELEC)=-14602.632 | | E(HARM)=13.911 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=8.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12785.511 grad(E)=2.383 E(BOND)=290.162 E(ANGL)=217.663 | | E(DIHE)=687.195 E(IMPR)=96.418 E(VDW )=500.351 E(ELEC)=-14601.636 | | E(HARM)=13.755 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12809.878 grad(E)=2.017 E(BOND)=285.561 E(ANGL)=228.544 | | E(DIHE)=685.907 E(IMPR)=98.419 E(VDW )=500.288 E(ELEC)=-14637.789 | | E(HARM)=19.070 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=8.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12810.821 grad(E)=2.431 E(BOND)=288.068 E(ANGL)=231.996 | | E(DIHE)=685.604 E(IMPR)=98.930 E(VDW )=500.397 E(ELEC)=-14646.466 | | E(HARM)=20.528 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=8.616 | | E(COUP)=0.000 E(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 =-12839.031 grad(E)=2.670 E(BOND)=289.662 E(ANGL)=241.139 | | E(DIHE)=684.048 E(IMPR)=100.110 E(VDW )=503.395 E(ELEC)=-14696.270 | | E(HARM)=29.126 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=8.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12839.427 grad(E)=3.002 E(BOND)=292.315 E(ANGL)=242.978 | | E(DIHE)=683.847 E(IMPR)=100.295 E(VDW )=503.873 E(ELEC)=-14702.942 | | E(HARM)=30.432 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=8.240 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12876.425 grad(E)=2.456 E(BOND)=295.480 E(ANGL)=249.324 | | E(DIHE)=682.618 E(IMPR)=100.923 E(VDW )=509.809 E(ELEC)=-14767.018 | | E(HARM)=42.843 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=8.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-12879.696 grad(E)=3.187 E(BOND)=304.916 E(ANGL)=254.005 | | E(DIHE)=682.144 E(IMPR)=101.288 E(VDW )=512.518 E(ELEC)=-14792.887 | | E(HARM)=48.599 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=7.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12923.576 grad(E)=2.963 E(BOND)=314.299 E(ANGL)=262.406 | | E(DIHE)=680.079 E(IMPR)=102.488 E(VDW )=523.452 E(ELEC)=-14887.909 | | E(HARM)=72.117 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12923.882 grad(E)=3.196 E(BOND)=317.885 E(ANGL)=263.751 | | E(DIHE)=679.897 E(IMPR)=102.625 E(VDW )=524.567 E(ELEC)=-14896.673 | | E(HARM)=74.549 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=8.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12962.062 grad(E)=3.612 E(BOND)=332.112 E(ANGL)=263.734 | | E(DIHE)=677.348 E(IMPR)=102.506 E(VDW )=539.052 E(ELEC)=-14991.099 | | E(HARM)=104.494 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=8.304 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12962.553 grad(E)=3.264 E(BOND)=327.389 E(ANGL)=263.116 | | E(DIHE)=677.594 E(IMPR)=102.485 E(VDW )=537.471 E(ELEC)=-14981.440 | | E(HARM)=101.174 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=8.271 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13002.459 grad(E)=2.989 E(BOND)=330.044 E(ANGL)=257.381 | | E(DIHE)=675.736 E(IMPR)=102.898 E(VDW )=552.915 E(ELEC)=-15062.866 | | E(HARM)=131.009 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=8.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13002.505 grad(E)=3.081 E(BOND)=331.160 E(ANGL)=257.374 | | E(DIHE)=675.677 E(IMPR)=102.923 E(VDW )=553.496 E(ELEC)=-15065.751 | | E(HARM)=132.145 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=8.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13042.169 grad(E)=2.744 E(BOND)=320.469 E(ANGL)=254.083 | | E(DIHE)=674.099 E(IMPR)=102.628 E(VDW )=567.574 E(ELEC)=-15133.627 | | E(HARM)=162.080 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=8.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13042.942 grad(E)=3.104 E(BOND)=322.601 E(ANGL)=254.629 | | E(DIHE)=673.881 E(IMPR)=102.641 E(VDW )=570.017 E(ELEC)=-15144.661 | | E(HARM)=167.277 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=8.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13070.465 grad(E)=3.438 E(BOND)=315.179 E(ANGL)=256.317 | | E(DIHE)=671.933 E(IMPR)=102.947 E(VDW )=585.597 E(ELEC)=-15218.649 | | E(HARM)=205.497 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=8.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-13073.574 grad(E)=2.557 E(BOND)=310.102 E(ANGL)=253.932 | | E(DIHE)=672.360 E(IMPR)=102.781 E(VDW )=581.571 E(ELEC)=-15200.608 | | E(HARM)=195.746 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=8.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13094.947 grad(E)=2.115 E(BOND)=304.672 E(ANGL)=253.348 | | E(DIHE)=671.679 E(IMPR)=102.426 E(VDW )=589.539 E(ELEC)=-15241.688 | | E(HARM)=214.935 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=8.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13095.013 grad(E)=2.220 E(BOND)=305.276 E(ANGL)=253.495 | | E(DIHE)=671.641 E(IMPR)=102.415 E(VDW )=590.028 E(ELEC)=-15244.105 | | E(HARM)=216.103 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=8.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13113.988 grad(E)=2.123 E(BOND)=306.063 E(ANGL)=249.539 | | E(DIHE)=670.751 E(IMPR)=101.727 E(VDW )=596.521 E(ELEC)=-15279.416 | | E(HARM)=230.802 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=8.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13114.678 grad(E)=2.515 E(BOND)=308.909 E(ANGL)=249.281 | | E(DIHE)=670.548 E(IMPR)=101.613 E(VDW )=598.088 E(ELEC)=-15287.592 | | E(HARM)=234.322 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=8.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13137.175 grad(E)=1.979 E(BOND)=309.543 E(ANGL)=246.022 | | E(DIHE)=669.246 E(IMPR)=100.742 E(VDW )=606.903 E(ELEC)=-15332.651 | | E(HARM)=252.345 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=9.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13137.635 grad(E)=2.225 E(BOND)=311.819 E(ANGL)=246.254 | | E(DIHE)=669.034 E(IMPR)=100.651 E(VDW )=608.439 E(ELEC)=-15340.131 | | E(HARM)=255.455 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=9.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13153.885 grad(E)=2.224 E(BOND)=316.501 E(ANGL)=247.450 | | E(DIHE)=668.141 E(IMPR)=99.564 E(VDW )=616.838 E(ELEC)=-15384.053 | | E(HARM)=270.842 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=9.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13153.974 grad(E)=2.084 E(BOND)=315.263 E(ANGL)=247.164 | | E(DIHE)=668.201 E(IMPR)=99.623 E(VDW )=616.236 E(ELEC)=-15381.025 | | E(HARM)=269.749 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=9.144 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13170.342 grad(E)=1.822 E(BOND)=317.115 E(ANGL)=248.407 | | E(DIHE)=667.058 E(IMPR)=99.487 E(VDW )=620.403 E(ELEC)=-15414.608 | | E(HARM)=281.414 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=9.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13170.742 grad(E)=2.080 E(BOND)=319.416 E(ANGL)=249.019 | | E(DIHE)=666.853 E(IMPR)=99.492 E(VDW )=621.232 E(ELEC)=-15420.789 | | E(HARM)=283.633 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=9.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13188.259 grad(E)=2.083 E(BOND)=319.538 E(ANGL)=251.105 | | E(DIHE)=665.817 E(IMPR)=99.063 E(VDW )=624.561 E(ELEC)=-15455.248 | | E(HARM)=296.584 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=8.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4701 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4701 atoms have been selected out of 4701 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1857 atoms have been selected out of 4701 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58608 1.08261 -19.97893 velocity [A/ps] : 0.00904 -0.00990 -0.01572 ang. mom. [amu A/ps] : -18800.37048 56609.64483 82756.25287 kin. ener. [Kcal/mol] : 0.11994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58608 1.08261 -19.97893 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)=-12109.925 E(kin)=1374.918 temperature=98.120 | | Etotal =-13484.843 grad(E)=2.110 E(BOND)=319.538 E(ANGL)=251.105 | | E(DIHE)=665.817 E(IMPR)=99.063 E(VDW )=624.561 E(ELEC)=-15455.248 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=8.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10814.664 E(kin)=1257.700 temperature=89.754 | | Etotal =-12072.363 grad(E)=16.167 E(BOND)=730.853 E(ANGL)=557.422 | | E(DIHE)=661.660 E(IMPR)=122.467 E(VDW )=562.147 E(ELEC)=-15183.318 | | E(HARM)=460.921 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=12.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11298.684 E(kin)=1192.638 temperature=85.111 | | Etotal =-12491.322 grad(E)=13.319 E(BOND)=574.804 E(ANGL)=468.767 | | E(DIHE)=664.551 E(IMPR)=108.421 E(VDW )=633.859 E(ELEC)=-15301.841 | | E(HARM)=345.790 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=11.735 | | 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)=407.340 E(kin)=140.393 temperature=10.019 | | Etotal =328.402 grad(E)=2.269 E(BOND)=72.786 E(ANGL)=68.927 | | E(DIHE)=1.175 E(IMPR)=7.211 E(VDW )=33.068 E(ELEC)=90.746 | | E(HARM)=155.548 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=1.139 | | 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 459025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11019.659 E(kin)=1433.179 temperature=102.277 | | Etotal =-12452.838 grad(E)=15.265 E(BOND)=565.988 E(ANGL)=527.580 | | E(DIHE)=658.465 E(IMPR)=115.181 E(VDW )=680.580 E(ELEC)=-15436.140 | | E(HARM)=417.664 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=14.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10887.408 E(kin)=1441.269 temperature=102.855 | | Etotal =-12328.677 grad(E)=14.498 E(BOND)=605.710 E(ANGL)=507.115 | | E(DIHE)=660.473 E(IMPR)=119.825 E(VDW )=624.838 E(ELEC)=-15331.026 | | E(HARM)=469.267 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=12.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.097 E(kin)=94.498 temperature=6.744 | | Etotal =116.303 grad(E)=1.481 E(BOND)=65.096 E(ANGL)=48.358 | | E(DIHE)=1.689 E(IMPR)=2.595 E(VDW )=43.866 E(ELEC)=100.663 | | E(HARM)=30.630 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=1.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11093.046 E(kin)=1316.954 temperature=93.983 | | Etotal =-12409.999 grad(E)=13.908 E(BOND)=590.257 E(ANGL)=487.941 | | E(DIHE)=662.512 E(IMPR)=114.123 E(VDW )=629.348 E(ELEC)=-15316.433 | | E(HARM)=407.529 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=12.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=356.620 E(kin)=172.552 temperature=12.314 | | Etotal =259.423 grad(E)=2.004 E(BOND)=70.756 E(ANGL)=62.549 | | E(DIHE)=2.504 E(IMPR)=7.866 E(VDW )=39.105 E(ELEC)=96.938 | | E(HARM)=127.978 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=1.414 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11076.035 E(kin)=1460.366 temperature=104.218 | | Etotal =-12536.401 grad(E)=13.166 E(BOND)=561.678 E(ANGL)=447.932 | | E(DIHE)=657.205 E(IMPR)=113.249 E(VDW )=596.509 E(ELEC)=-15367.154 | | E(HARM)=438.460 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=11.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11063.256 E(kin)=1411.101 temperature=100.702 | | Etotal =-12474.357 grad(E)=13.998 E(BOND)=588.527 E(ANGL)=491.333 | | E(DIHE)=655.009 E(IMPR)=114.147 E(VDW )=647.247 E(ELEC)=-15410.566 | | E(HARM)=423.661 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=13.017 | | 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)=18.254 E(kin)=72.296 temperature=5.159 | | Etotal =70.026 grad(E)=1.208 E(BOND)=50.639 E(ANGL)=32.757 | | E(DIHE)=2.110 E(IMPR)=2.084 E(VDW )=33.316 E(ELEC)=29.363 | | E(HARM)=8.792 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=1.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11083.116 E(kin)=1348.336 temperature=96.223 | | Etotal =-12431.452 grad(E)=13.938 E(BOND)=589.680 E(ANGL)=489.072 | | E(DIHE)=660.011 E(IMPR)=114.131 E(VDW )=635.315 E(ELEC)=-15347.811 | | E(HARM)=412.906 E(CDIH)=2.852 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=291.708 E(kin)=153.497 temperature=10.954 | | Etotal =217.766 grad(E)=1.780 E(BOND)=64.754 E(ANGL)=54.484 | | E(DIHE)=4.263 E(IMPR)=6.534 E(VDW )=38.218 E(ELEC)=92.310 | | E(HARM)=104.893 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=1.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11140.603 E(kin)=1347.918 temperature=96.193 | | Etotal =-12488.521 grad(E)=14.334 E(BOND)=627.534 E(ANGL)=493.876 | | E(DIHE)=669.045 E(IMPR)=112.278 E(VDW )=649.574 E(ELEC)=-15460.968 | | E(HARM)=405.690 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=11.724 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11118.550 E(kin)=1410.859 temperature=100.684 | | Etotal =-12529.409 grad(E)=13.877 E(BOND)=580.756 E(ANGL)=482.501 | | E(DIHE)=663.589 E(IMPR)=117.907 E(VDW )=632.774 E(ELEC)=-15449.148 | | E(HARM)=426.988 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=11.772 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.353 E(kin)=51.962 temperature=3.708 | | Etotal =49.376 grad(E)=0.735 E(BOND)=40.241 E(ANGL)=21.855 | | E(DIHE)=2.956 E(IMPR)=3.284 E(VDW )=25.911 E(ELEC)=35.743 | | E(HARM)=14.435 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=1.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11091.974 E(kin)=1363.967 temperature=97.338 | | Etotal =-12455.941 grad(E)=13.923 E(BOND)=587.449 E(ANGL)=487.429 | | E(DIHE)=660.905 E(IMPR)=115.075 E(VDW )=634.679 E(ELEC)=-15373.145 | | E(HARM)=416.427 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=12.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=253.241 E(kin)=138.127 temperature=9.857 | | Etotal =194.872 grad(E)=1.585 E(BOND)=59.704 E(ANGL)=48.517 | | E(DIHE)=4.268 E(IMPR)=6.115 E(VDW )=35.560 E(ELEC)=92.929 | | E(HARM)=91.330 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=1.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58673 1.07990 -19.97723 velocity [A/ps] : -0.03511 0.00266 -0.00258 ang. mom. [amu A/ps] :-167757.56379-145401.39554 21359.46474 kin. ener. [Kcal/mol] : 0.35012 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: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1857 atoms have been selected out of 4701 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58673 1.07990 -19.97723 velocity [A/ps] : 0.04013 0.00258 0.01866 ang. mom. [amu A/ps] : 76356.91484 114150.16493-155860.92710 kin. ener. [Kcal/mol] : 0.55217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58673 1.07990 -19.97723 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)=-10062.790 E(kin)=2831.422 temperature=202.061 | | Etotal =-12894.212 grad(E)=14.040 E(BOND)=627.534 E(ANGL)=493.876 | | E(DIHE)=669.045 E(IMPR)=112.278 E(VDW )=649.574 E(ELEC)=-15460.968 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=11.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8278.071 E(kin)=2630.161 temperature=187.699 | | Etotal =-10908.232 grad(E)=23.558 E(BOND)=1248.687 E(ANGL)=855.609 | | E(DIHE)=656.572 E(IMPR)=132.306 E(VDW )=588.118 E(ELEC)=-15240.883 | | E(HARM)=829.632 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=14.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8946.831 E(kin)=2511.426 temperature=179.225 | | Etotal =-11458.257 grad(E)=21.335 E(BOND)=1003.599 E(ANGL)=770.654 | | E(DIHE)=661.444 E(IMPR)=123.828 E(VDW )=660.404 E(ELEC)=-15345.952 | | E(HARM)=646.962 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=15.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=576.412 E(kin)=189.290 temperature=13.509 | | Etotal =468.053 grad(E)=1.911 E(BOND)=103.883 E(ANGL)=87.301 | | E(DIHE)=3.415 E(IMPR)=6.443 E(VDW )=47.157 E(ELEC)=90.891 | | E(HARM)=275.737 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=1.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8318.492 E(kin)=2823.582 temperature=201.502 | | Etotal =-11142.075 grad(E)=23.662 E(BOND)=1061.634 E(ANGL)=899.092 | | E(DIHE)=652.114 E(IMPR)=126.572 E(VDW )=709.956 E(ELEC)=-15339.918 | | E(HARM)=723.798 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=22.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8265.521 E(kin)=2815.611 temperature=200.933 | | Etotal =-11081.132 grad(E)=22.795 E(BOND)=1091.790 E(ANGL)=850.629 | | E(DIHE)=650.772 E(IMPR)=131.234 E(VDW )=644.576 E(ELEC)=-15256.673 | | E(HARM)=783.886 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=17.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.444 E(kin)=103.994 temperature=7.421 | | Etotal =104.183 grad(E)=1.060 E(BOND)=75.052 E(ANGL)=55.365 | | E(DIHE)=3.652 E(IMPR)=3.709 E(VDW )=34.699 E(ELEC)=40.890 | | E(HARM)=26.746 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8606.176 E(kin)=2663.518 temperature=190.079 | | Etotal =-11269.695 grad(E)=22.065 E(BOND)=1047.694 E(ANGL)=810.642 | | E(DIHE)=656.108 E(IMPR)=127.531 E(VDW )=652.490 E(ELEC)=-15301.312 | | E(HARM)=715.424 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=16.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=531.414 E(kin)=215.534 temperature=15.381 | | Etotal =387.969 grad(E)=1.709 E(BOND)=100.780 E(ANGL)=83.321 | | E(DIHE)=6.401 E(IMPR)=6.430 E(VDW )=42.149 E(ELEC)=83.422 | | E(HARM)=207.509 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8313.377 E(kin)=2828.819 temperature=201.876 | | Etotal =-11142.197 grad(E)=22.503 E(BOND)=1063.567 E(ANGL)=800.475 | | E(DIHE)=662.459 E(IMPR)=123.823 E(VDW )=620.383 E(ELEC)=-15195.380 | | E(HARM)=757.588 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=21.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8333.499 E(kin)=2801.234 temperature=199.907 | | Etotal =-11134.733 grad(E)=22.620 E(BOND)=1078.592 E(ANGL)=828.522 | | E(DIHE)=655.119 E(IMPR)=123.071 E(VDW )=671.499 E(ELEC)=-15246.607 | | E(HARM)=733.678 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=16.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.800 E(kin)=85.672 temperature=6.114 | | Etotal =84.293 grad(E)=0.989 E(BOND)=59.016 E(ANGL)=44.486 | | E(DIHE)=7.004 E(IMPR)=2.961 E(VDW )=36.327 E(ELEC)=40.857 | | E(HARM)=15.117 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=3.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8515.284 E(kin)=2709.424 temperature=193.355 | | Etotal =-11224.707 grad(E)=22.250 E(BOND)=1057.994 E(ANGL)=816.602 | | E(DIHE)=655.778 E(IMPR)=126.044 E(VDW )=658.826 E(ELEC)=-15283.077 | | E(HARM)=721.509 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=16.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=452.618 E(kin)=193.987 temperature=13.844 | | Etotal =326.745 grad(E)=1.530 E(BOND)=90.245 E(ANGL)=73.205 | | E(DIHE)=6.624 E(IMPR)=5.908 E(VDW )=41.286 E(ELEC)=76.557 | | E(HARM)=169.873 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=3.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8379.498 E(kin)=2843.978 temperature=202.957 | | Etotal =-11223.476 grad(E)=21.731 E(BOND)=1050.509 E(ANGL)=783.754 | | E(DIHE)=673.820 E(IMPR)=127.760 E(VDW )=664.398 E(ELEC)=-15272.493 | | E(HARM)=732.601 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=12.185 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8338.566 E(kin)=2813.782 temperature=200.803 | | Etotal =-11152.348 grad(E)=22.634 E(BOND)=1076.407 E(ANGL)=818.013 | | E(DIHE)=670.996 E(IMPR)=130.957 E(VDW )=641.277 E(ELEC)=-15262.916 | | E(HARM)=751.274 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=17.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.079 E(kin)=59.226 temperature=4.227 | | Etotal =61.388 grad(E)=0.608 E(BOND)=49.379 E(ANGL)=31.816 | | E(DIHE)=5.740 E(IMPR)=4.143 E(VDW )=19.062 E(ELEC)=33.808 | | E(HARM)=18.962 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8471.104 E(kin)=2735.513 temperature=195.217 | | Etotal =-11206.618 grad(E)=22.346 E(BOND)=1062.597 E(ANGL)=816.955 | | E(DIHE)=659.583 E(IMPR)=127.273 E(VDW )=654.439 E(ELEC)=-15278.037 | | E(HARM)=728.950 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=16.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=399.517 E(kin)=176.472 temperature=12.594 | | Etotal =286.349 grad(E)=1.370 E(BOND)=82.348 E(ANGL)=65.366 | | E(DIHE)=9.196 E(IMPR)=5.916 E(VDW )=37.776 E(ELEC)=68.976 | | E(HARM)=147.982 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58935 1.07915 -19.98208 velocity [A/ps] : 0.02821 -0.01152 -0.01363 ang. mom. [amu A/ps] :-140735.96467 -80640.71560 -37143.45087 kin. ener. [Kcal/mol] : 0.31301 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: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1857 atoms have been selected out of 4701 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58935 1.07915 -19.98208 velocity [A/ps] : -0.00796 -0.01127 -0.00356 ang. mom. [amu A/ps] : -3475.96573 135839.88403 50458.72638 kin. ener. [Kcal/mol] : 0.05701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58935 1.07915 -19.98208 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)=-7724.465 E(kin)=4231.612 temperature=301.985 | | Etotal =-11956.077 grad(E)=21.308 E(BOND)=1050.509 E(ANGL)=783.754 | | E(DIHE)=673.820 E(IMPR)=127.760 E(VDW )=664.398 E(ELEC)=-15272.493 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=12.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5384.885 E(kin)=4049.164 temperature=288.964 | | Etotal =-9434.049 grad(E)=29.130 E(BOND)=1655.560 E(ANGL)=1215.114 | | E(DIHE)=670.529 E(IMPR)=154.733 E(VDW )=555.893 E(ELEC)=-14897.173 | | E(HARM)=1176.101 E(CDIH)=8.050 E(NCS )=0.000 E(NOE )=27.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6337.542 E(kin)=3820.473 temperature=272.644 | | Etotal =-10158.015 grad(E)=27.014 E(BOND)=1419.243 E(ANGL)=1100.914 | | E(DIHE)=675.953 E(IMPR)=139.830 E(VDW )=658.314 E(ELEC)=-15109.077 | | E(HARM)=931.477 E(CDIH)=7.217 E(NCS )=0.000 E(NOE )=18.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=776.917 E(kin)=207.417 temperature=14.802 | | Etotal =667.637 grad(E)=1.785 E(BOND)=114.046 E(ANGL)=109.421 | | E(DIHE)=3.572 E(IMPR)=7.380 E(VDW )=64.215 E(ELEC)=148.158 | | E(HARM)=399.259 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5477.519 E(kin)=4206.078 temperature=300.162 | | Etotal =-9683.597 grad(E)=29.368 E(BOND)=1566.058 E(ANGL)=1260.512 | | E(DIHE)=661.163 E(IMPR)=140.070 E(VDW )=703.145 E(ELEC)=-15115.501 | | E(HARM)=1071.151 E(CDIH)=8.110 E(NCS )=0.000 E(NOE )=21.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5391.406 E(kin)=4224.459 temperature=301.474 | | Etotal =-9615.866 grad(E)=28.685 E(BOND)=1550.718 E(ANGL)=1207.561 | | E(DIHE)=668.346 E(IMPR)=145.743 E(VDW )=630.673 E(ELEC)=-14954.598 | | E(HARM)=1107.050 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=20.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.503 E(kin)=93.587 temperature=6.679 | | Etotal =105.355 grad(E)=0.988 E(BOND)=60.225 E(ANGL)=61.249 | | E(DIHE)=6.855 E(IMPR)=6.240 E(VDW )=47.370 E(ELEC)=92.996 | | E(HARM)=20.331 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=2.910 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5864.474 E(kin)=4022.466 temperature=287.059 | | Etotal =-9886.940 grad(E)=27.849 E(BOND)=1484.980 E(ANGL)=1154.238 | | E(DIHE)=672.150 E(IMPR)=142.787 E(VDW )=644.494 E(ELEC)=-15031.838 | | E(HARM)=1019.263 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=19.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=725.463 E(kin)=258.247 temperature=18.430 | | Etotal =549.455 grad(E)=1.667 E(BOND)=112.420 E(ANGL)=103.468 | | E(DIHE)=6.659 E(IMPR)=7.446 E(VDW )=58.093 E(ELEC)=145.827 | | E(HARM)=296.002 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5451.398 E(kin)=4175.111 temperature=297.952 | | Etotal =-9626.509 grad(E)=28.535 E(BOND)=1507.140 E(ANGL)=1190.693 | | E(DIHE)=663.456 E(IMPR)=150.225 E(VDW )=661.041 E(ELEC)=-14962.772 | | E(HARM)=1134.146 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=21.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5504.358 E(kin)=4197.186 temperature=299.528 | | Etotal =-9701.544 grad(E)=28.425 E(BOND)=1529.107 E(ANGL)=1179.409 | | E(DIHE)=661.376 E(IMPR)=141.005 E(VDW )=692.433 E(ELEC)=-15015.764 | | E(HARM)=1084.522 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=19.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.154 E(kin)=65.782 temperature=4.694 | | Etotal =71.986 grad(E)=0.596 E(BOND)=50.250 E(ANGL)=47.395 | | E(DIHE)=3.754 E(IMPR)=5.378 E(VDW )=20.086 E(ELEC)=32.754 | | E(HARM)=20.294 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=1.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5744.436 E(kin)=4080.706 temperature=291.215 | | Etotal =-9825.142 grad(E)=28.041 E(BOND)=1499.689 E(ANGL)=1162.628 | | E(DIHE)=668.559 E(IMPR)=142.193 E(VDW )=660.473 E(ELEC)=-15026.480 | | E(HARM)=1041.016 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=19.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=616.355 E(kin)=229.537 temperature=16.381 | | Etotal =458.947 grad(E)=1.430 E(BOND)=98.488 E(ANGL)=89.591 | | E(DIHE)=7.749 E(IMPR)=6.878 E(VDW )=53.805 E(ELEC)=120.797 | | E(HARM)=243.916 E(CDIH)=2.699 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 459086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5545.321 E(kin)=4320.016 temperature=308.293 | | Etotal =-9865.337 grad(E)=27.422 E(BOND)=1481.846 E(ANGL)=1121.652 | | E(DIHE)=678.745 E(IMPR)=136.909 E(VDW )=715.285 E(ELEC)=-15085.075 | | E(HARM)=1061.549 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=17.171 | | 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)=-5507.063 E(kin)=4222.423 temperature=301.329 | | Etotal =-9729.486 grad(E)=28.444 E(BOND)=1534.761 E(ANGL)=1182.097 | | E(DIHE)=670.648 E(IMPR)=144.595 E(VDW )=655.770 E(ELEC)=-15029.184 | | E(HARM)=1085.076 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=20.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.646 E(kin)=60.542 temperature=4.321 | | Etotal =73.198 grad(E)=0.621 E(BOND)=48.154 E(ANGL)=36.357 | | E(DIHE)=5.154 E(IMPR)=6.333 E(VDW )=37.175 E(ELEC)=46.969 | | E(HARM)=30.528 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=1.655 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5685.093 E(kin)=4116.135 temperature=293.744 | | Etotal =-9801.228 grad(E)=28.142 E(BOND)=1508.457 E(ANGL)=1167.495 | | E(DIHE)=669.081 E(IMPR)=142.793 E(VDW )=659.297 E(ELEC)=-15027.156 | | E(HARM)=1052.031 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=19.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=544.107 E(kin)=210.232 temperature=15.003 | | Etotal =401.285 grad(E)=1.289 E(BOND)=89.918 E(ANGL)=80.134 | | E(DIHE)=7.246 E(IMPR)=6.826 E(VDW )=50.209 E(ELEC)=107.223 | | E(HARM)=212.646 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58482 1.07897 -19.98256 velocity [A/ps] : -0.00657 0.04738 0.02183 ang. mom. [amu A/ps] : -80671.69697 22727.95692 105836.66052 kin. ener. [Kcal/mol] : 0.77662 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: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1857 atoms have been selected out of 4701 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58482 1.07897 -19.98256 velocity [A/ps] : 0.02410 0.01076 0.00950 ang. mom. [amu A/ps] : -24382.75361 18980.89240 38082.11014 kin. ener. [Kcal/mol] : 0.22104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58482 1.07897 -19.98256 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)=-5385.002 E(kin)=5541.885 temperature=395.491 | | Etotal =-10926.887 grad(E)=26.921 E(BOND)=1481.846 E(ANGL)=1121.652 | | E(DIHE)=678.745 E(IMPR)=136.909 E(VDW )=715.285 E(ELEC)=-15085.075 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=17.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2519.382 E(kin)=5472.350 temperature=390.529 | | Etotal =-7991.732 grad(E)=34.192 E(BOND)=2094.681 E(ANGL)=1508.255 | | E(DIHE)=658.571 E(IMPR)=169.069 E(VDW )=585.067 E(ELEC)=-14633.292 | | E(HARM)=1590.722 E(CDIH)=12.615 E(NCS )=0.000 E(NOE )=22.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3722.992 E(kin)=5136.058 temperature=366.529 | | Etotal =-8859.050 grad(E)=32.101 E(BOND)=1882.846 E(ANGL)=1428.367 | | E(DIHE)=673.824 E(IMPR)=155.231 E(VDW )=652.811 E(ELEC)=-14857.259 | | E(HARM)=1169.860 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=25.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=938.445 E(kin)=217.331 temperature=15.510 | | Etotal =816.839 grad(E)=1.632 E(BOND)=140.727 E(ANGL)=103.987 | | E(DIHE)=6.942 E(IMPR)=13.869 E(VDW )=77.123 E(ELEC)=154.445 | | E(HARM)=520.206 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=2.572 | | 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 460002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2628.737 E(kin)=5465.411 temperature=390.033 | | Etotal =-8094.148 grad(E)=34.923 E(BOND)=2118.423 E(ANGL)=1625.866 | | E(DIHE)=658.511 E(IMPR)=163.986 E(VDW )=767.262 E(ELEC)=-14866.704 | | E(HARM)=1405.410 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=26.428 | | 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)=-2547.639 E(kin)=5624.085 temperature=401.357 | | Etotal =-8171.724 grad(E)=33.971 E(BOND)=2056.313 E(ANGL)=1562.332 | | E(DIHE)=656.792 E(IMPR)=168.271 E(VDW )=635.275 E(ELEC)=-14687.677 | | E(HARM)=1405.265 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=21.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.324 E(kin)=79.649 temperature=5.684 | | Etotal =106.983 grad(E)=0.542 E(BOND)=50.197 E(ANGL)=51.925 | | E(DIHE)=6.659 E(IMPR)=3.653 E(VDW )=69.531 E(ELEC)=102.324 | | E(HARM)=74.642 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3135.316 E(kin)=5380.071 temperature=383.943 | | Etotal =-8515.387 grad(E)=33.036 E(BOND)=1969.579 E(ANGL)=1495.349 | | E(DIHE)=665.308 E(IMPR)=161.751 E(VDW )=644.043 E(ELEC)=-14772.468 | | E(HARM)=1287.563 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=23.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=887.956 E(kin)=293.821 temperature=20.968 | | Etotal =676.343 grad(E)=1.534 E(BOND)=136.692 E(ANGL)=106.026 | | E(DIHE)=10.899 E(IMPR)=12.057 E(VDW )=73.947 E(ELEC)=156.049 | | E(HARM)=389.803 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=4.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2617.367 E(kin)=5619.965 temperature=401.063 | | Etotal =-8237.332 grad(E)=33.841 E(BOND)=2007.121 E(ANGL)=1512.043 | | E(DIHE)=671.730 E(IMPR)=171.911 E(VDW )=646.553 E(ELEC)=-14646.830 | | E(HARM)=1371.329 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=22.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2658.036 E(kin)=5606.042 temperature=400.069 | | Etotal =-8264.078 grad(E)=33.835 E(BOND)=2037.650 E(ANGL)=1512.689 | | E(DIHE)=664.403 E(IMPR)=158.565 E(VDW )=688.258 E(ELEC)=-14726.295 | | E(HARM)=1368.959 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=22.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.431 E(kin)=72.003 temperature=5.138 | | Etotal =76.509 grad(E)=0.616 E(BOND)=39.126 E(ANGL)=46.355 | | E(DIHE)=6.887 E(IMPR)=8.603 E(VDW )=31.047 E(ELEC)=61.376 | | E(HARM)=17.512 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2976.223 E(kin)=5455.395 temperature=389.319 | | Etotal =-8431.617 grad(E)=33.302 E(BOND)=1992.270 E(ANGL)=1501.129 | | E(DIHE)=665.006 E(IMPR)=160.689 E(VDW )=658.781 E(ELEC)=-14757.077 | | E(HARM)=1314.695 E(CDIH)=9.667 E(NCS )=0.000 E(NOE )=23.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=759.352 E(kin)=265.762 temperature=18.966 | | Etotal =566.520 grad(E)=1.356 E(BOND)=118.306 E(ANGL)=90.980 | | E(DIHE)=9.756 E(IMPR)=11.128 E(VDW )=66.341 E(ELEC)=134.028 | | E(HARM)=320.737 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2773.908 E(kin)=5783.051 temperature=412.701 | | Etotal =-8556.960 grad(E)=32.745 E(BOND)=1975.940 E(ANGL)=1432.012 | | E(DIHE)=687.224 E(IMPR)=149.311 E(VDW )=690.831 E(ELEC)=-14771.079 | | E(HARM)=1244.636 E(CDIH)=13.839 E(NCS )=0.000 E(NOE )=20.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2677.334 E(kin)=5634.343 temperature=402.089 | | Etotal =-8311.676 grad(E)=33.803 E(BOND)=2036.534 E(ANGL)=1527.474 | | E(DIHE)=681.390 E(IMPR)=164.556 E(VDW )=622.623 E(ELEC)=-14722.198 | | E(HARM)=1343.774 E(CDIH)=10.295 E(NCS )=0.000 E(NOE )=23.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.771 E(kin)=54.193 temperature=3.867 | | Etotal =81.375 grad(E)=0.471 E(BOND)=29.952 E(ANGL)=42.074 | | E(DIHE)=6.173 E(IMPR)=5.033 E(VDW )=37.130 E(ELEC)=34.865 | | E(HARM)=45.694 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=3.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2901.500 E(kin)=5500.132 temperature=392.511 | | Etotal =-8401.632 grad(E)=33.427 E(BOND)=2003.336 E(ANGL)=1507.715 | | E(DIHE)=669.102 E(IMPR)=161.655 E(VDW )=649.742 E(ELEC)=-14748.357 | | E(HARM)=1321.964 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=23.386 | | 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 200 steps ----------------------- | E(kin)+E(total)=670.676 E(kin)=244.357 temperature=17.438 | | Etotal =495.037 grad(E)=1.217 E(BOND)=105.304 E(ANGL)=82.345 | | E(DIHE)=11.456 E(IMPR)=10.100 E(VDW )=62.375 E(ELEC)=118.341 | | E(HARM)=278.989 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=4.203 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58429 1.07111 -19.97710 velocity [A/ps] : 0.02222 0.02558 -0.04142 ang. mom. [amu A/ps] :-121047.54072 69139.36671 -5651.46764 kin. ener. [Kcal/mol] : 0.80453 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: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1857 atoms have been selected out of 4701 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58429 1.07111 -19.97710 velocity [A/ps] : 0.01289 -0.00587 -0.01492 ang. mom. [amu A/ps] : -25515.26476-289754.44739-157616.51307 kin. ener. [Kcal/mol] : 0.11889 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58429 1.07111 -19.97710 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)=-2797.446 E(kin)=7004.149 temperature=499.844 | | Etotal =-9801.595 grad(E)=32.200 E(BOND)=1975.940 E(ANGL)=1432.012 | | E(DIHE)=687.224 E(IMPR)=149.311 E(VDW )=690.831 E(ELEC)=-14771.079 | | E(HARM)=0.000 E(CDIH)=13.839 E(NCS )=0.000 E(NOE )=20.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=427.562 E(kin)=6758.321 temperature=482.300 | | Etotal =-6330.759 grad(E)=39.412 E(BOND)=2675.842 E(ANGL)=1918.864 | | E(DIHE)=674.782 E(IMPR)=181.193 E(VDW )=468.921 E(ELEC)=-14175.506 | | E(HARM)=1887.776 E(CDIH)=11.618 E(NCS )=0.000 E(NOE )=25.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-984.709 E(kin)=6474.370 temperature=462.037 | | Etotal =-7459.079 grad(E)=36.988 E(BOND)=2364.349 E(ANGL)=1775.807 | | E(DIHE)=682.483 E(IMPR)=166.878 E(VDW )=627.743 E(ELEC)=-14496.413 | | E(HARM)=1385.849 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=25.958 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1058.700 E(kin)=231.216 temperature=16.500 | | Etotal =952.459 grad(E)=1.657 E(BOND)=164.000 E(ANGL)=127.419 | | E(DIHE)=5.356 E(IMPR)=13.106 E(VDW )=117.988 E(ELEC)=197.971 | | E(HARM)=623.604 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=2.435 | | 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 460199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=384.859 E(kin)=6985.226 temperature=498.493 | | Etotal =-6600.367 grad(E)=39.451 E(BOND)=2691.434 E(ANGL)=1916.189 | | E(DIHE)=668.588 E(IMPR)=170.361 E(VDW )=708.994 E(ELEC)=-14469.961 | | E(HARM)=1677.542 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=27.772 | | 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 50 steps ----------------------------- | E(kin)+E(total)=453.530 E(kin)=7020.225 temperature=500.991 | | Etotal =-6566.695 grad(E)=39.037 E(BOND)=2588.950 E(ANGL)=1934.861 | | E(DIHE)=673.726 E(IMPR)=171.838 E(VDW )=546.249 E(ELEC)=-14202.539 | | E(HARM)=1682.045 E(CDIH)=11.976 E(NCS )=0.000 E(NOE )=26.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.295 E(kin)=84.071 temperature=6.000 | | Etotal =107.192 grad(E)=0.541 E(BOND)=52.756 E(ANGL)=59.997 | | E(DIHE)=3.642 E(IMPR)=7.267 E(VDW )=85.336 E(ELEC)=119.987 | | E(HARM)=71.207 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-265.589 E(kin)=6747.298 temperature=481.514 | | Etotal =-7012.887 grad(E)=38.013 E(BOND)=2476.650 E(ANGL)=1855.334 | | E(DIHE)=678.104 E(IMPR)=169.358 E(VDW )=586.996 E(ELEC)=-14349.476 | | E(HARM)=1533.947 E(CDIH)=10.121 E(NCS )=0.000 E(NOE )=26.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1039.144 E(kin)=323.657 temperature=23.097 | | Etotal =811.432 grad(E)=1.603 E(BOND)=165.683 E(ANGL)=127.445 | | E(DIHE)=6.336 E(IMPR)=10.883 E(VDW )=110.734 E(ELEC)=219.966 | | E(HARM)=467.877 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=3.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=270.681 E(kin)=6977.621 temperature=497.951 | | Etotal =-6706.940 grad(E)=38.782 E(BOND)=2494.025 E(ANGL)=1886.439 | | E(DIHE)=671.190 E(IMPR)=171.760 E(VDW )=557.157 E(ELEC)=-14191.434 | | E(HARM)=1666.665 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=24.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=281.633 E(kin)=7024.059 temperature=501.265 | | Etotal =-6742.426 grad(E)=38.749 E(BOND)=2549.068 E(ANGL)=1905.169 | | E(DIHE)=665.712 E(IMPR)=164.802 E(VDW )=651.067 E(ELEC)=-14367.933 | | E(HARM)=1649.513 E(CDIH)=9.923 E(NCS )=0.000 E(NOE )=30.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.594 E(kin)=50.525 temperature=3.606 | | Etotal =42.772 grad(E)=0.368 E(BOND)=46.971 E(ANGL)=49.512 | | E(DIHE)=3.490 E(IMPR)=6.315 E(VDW )=68.257 E(ELEC)=77.435 | | E(HARM)=21.111 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=4.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-83.182 E(kin)=6839.551 temperature=488.097 | | Etotal =-6922.733 grad(E)=38.258 E(BOND)=2500.789 E(ANGL)=1871.946 | | E(DIHE)=673.974 E(IMPR)=167.839 E(VDW )=608.353 E(ELEC)=-14355.628 | | E(HARM)=1572.469 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=27.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=887.031 E(kin)=296.156 temperature=21.135 | | Etotal =675.139 grad(E)=1.370 E(BOND)=142.132 E(ANGL)=110.441 | | E(DIHE)=8.059 E(IMPR)=9.842 E(VDW )=103.150 E(ELEC)=185.287 | | E(HARM)=386.078 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=4.237 | | 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 459831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=280.434 E(kin)=7177.700 temperature=512.229 | | Etotal =-6897.266 grad(E)=38.007 E(BOND)=2478.011 E(ANGL)=1848.145 | | E(DIHE)=688.997 E(IMPR)=173.971 E(VDW )=654.560 E(ELEC)=-14377.487 | | E(HARM)=1594.641 E(CDIH)=15.021 E(NCS )=0.000 E(NOE )=26.875 | | 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 50 steps ----------------------------- | E(kin)+E(total)=262.023 E(kin)=7009.447 temperature=500.222 | | Etotal =-6747.424 grad(E)=38.687 E(BOND)=2552.718 E(ANGL)=1899.430 | | E(DIHE)=680.830 E(IMPR)=180.646 E(VDW )=594.631 E(ELEC)=-14327.812 | | E(HARM)=1634.684 E(CDIH)=13.106 E(NCS )=0.000 E(NOE )=24.343 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.057 E(kin)=65.675 temperature=4.687 | | Etotal =67.407 grad(E)=0.544 E(BOND)=52.130 E(ANGL)=41.760 | | E(DIHE)=5.294 E(IMPR)=6.107 E(VDW )=19.802 E(ELEC)=39.492 | | E(HARM)=15.776 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=3.119 E(kin)=6882.025 temperature=491.128 | | Etotal =-6878.906 grad(E)=38.365 E(BOND)=2513.771 E(ANGL)=1878.817 | | E(DIHE)=675.688 E(IMPR)=171.041 E(VDW )=604.923 E(ELEC)=-14348.674 | | E(HARM)=1588.023 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=26.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=782.657 E(kin)=268.834 temperature=19.185 | | Etotal =590.557 grad(E)=1.232 E(BOND)=127.813 E(ANGL)=98.618 | | E(DIHE)=8.033 E(IMPR)=10.617 E(VDW )=90.074 E(ELEC)=162.121 | | E(HARM)=335.529 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=4.463 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.03865 0.02565 -0.03138 ang. mom. [amu A/ps] : -4908.96547-112330.90843 -72856.62054 kin. ener. [Kcal/mol] : 0.88088 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: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4701 SELRPN: 0 atoms have been selected out of 4701 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : -0.05148 0.00018 -0.04304 ang. mom. [amu A/ps] : 133253.10181-147464.87505 60006.95402 kin. ener. [Kcal/mol] : 1.26466 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 12421 exclusions, 4287 interactions(1-4) and 8134 GB exclusions NBONDS: found 460116 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)=-86.900 E(kin)=7027.012 temperature=501.475 | | Etotal =-7113.912 grad(E)=37.571 E(BOND)=2478.011 E(ANGL)=1848.145 | | E(DIHE)=2066.992 E(IMPR)=173.971 E(VDW )=654.560 E(ELEC)=-14377.487 | | E(HARM)=0.000 E(CDIH)=15.021 E(NCS )=0.000 E(NOE )=26.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-93.803 E(kin)=7040.675 temperature=502.450 | | Etotal =-7134.478 grad(E)=37.303 E(BOND)=2396.346 E(ANGL)=2020.623 | | E(DIHE)=1689.376 E(IMPR)=214.340 E(VDW )=502.418 E(ELEC)=-14005.573 | | E(HARM)=0.000 E(CDIH)=12.490 E(NCS )=0.000 E(NOE )=35.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31.538 E(kin)=7006.960 temperature=500.044 | | Etotal =-7038.499 grad(E)=37.216 E(BOND)=2413.581 E(ANGL)=1972.001 | | E(DIHE)=1849.827 E(IMPR)=200.253 E(VDW )=589.781 E(ELEC)=-14108.636 | | E(HARM)=0.000 E(CDIH)=12.515 E(NCS )=0.000 E(NOE )=32.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.135 E(kin)=70.848 temperature=5.056 | | Etotal =88.786 grad(E)=0.187 E(BOND)=48.596 E(ANGL)=44.437 | | E(DIHE)=104.168 E(IMPR)=11.482 E(VDW )=74.017 E(ELEC)=139.955 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=3.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-441.953 E(kin)=7075.177 temperature=504.913 | | Etotal =-7517.129 grad(E)=37.114 E(BOND)=2342.297 E(ANGL)=2018.610 | | E(DIHE)=1631.170 E(IMPR)=200.495 E(VDW )=361.620 E(ELEC)=-14124.118 | | E(HARM)=0.000 E(CDIH)=15.590 E(NCS )=0.000 E(NOE )=37.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-247.604 E(kin)=7052.262 temperature=503.277 | | Etotal =-7299.866 grad(E)=36.856 E(BOND)=2353.438 E(ANGL)=2046.758 | | E(DIHE)=1652.877 E(IMPR)=209.893 E(VDW )=404.436 E(ELEC)=-14019.802 | | E(HARM)=0.000 E(CDIH)=14.153 E(NCS )=0.000 E(NOE )=38.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.558 E(kin)=63.969 temperature=4.565 | | Etotal =123.623 grad(E)=0.392 E(BOND)=47.516 E(ANGL)=47.899 | | E(DIHE)=19.814 E(IMPR)=6.372 E(VDW )=31.426 E(ELEC)=85.290 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=4.562 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-139.571 E(kin)=7029.611 temperature=501.661 | | Etotal =-7169.182 grad(E)=37.036 E(BOND)=2383.509 E(ANGL)=2009.380 | | E(DIHE)=1751.352 E(IMPR)=205.073 E(VDW )=497.109 E(ELEC)=-14064.219 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=35.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.552 E(kin)=71.196 temperature=5.081 | | Etotal =169.296 grad(E)=0.356 E(BOND)=56.692 E(ANGL)=59.428 | | E(DIHE)=123.771 E(IMPR)=10.462 E(VDW )=108.726 E(ELEC)=124.112 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=5.148 | | 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 463564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-663.071 E(kin)=7100.020 temperature=506.685 | | Etotal =-7763.091 grad(E)=36.440 E(BOND)=2233.992 E(ANGL)=2061.514 | | E(DIHE)=1561.991 E(IMPR)=215.834 E(VDW )=345.455 E(ELEC)=-14234.607 | | E(HARM)=0.000 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=39.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-569.263 E(kin)=7032.335 temperature=501.855 | | Etotal =-7601.598 grad(E)=36.499 E(BOND)=2312.040 E(ANGL)=2044.575 | | E(DIHE)=1591.955 E(IMPR)=203.668 E(VDW )=325.269 E(ELEC)=-14132.556 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=41.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.132 E(kin)=58.080 temperature=4.145 | | Etotal =81.323 grad(E)=0.408 E(BOND)=47.954 E(ANGL)=34.091 | | E(DIHE)=14.134 E(IMPR)=8.223 E(VDW )=15.994 E(ELEC)=60.201 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-282.802 E(kin)=7030.519 temperature=501.726 | | Etotal =-7313.321 grad(E)=36.857 E(BOND)=2359.686 E(ANGL)=2021.111 | | E(DIHE)=1698.220 E(IMPR)=204.604 E(VDW )=439.829 E(ELEC)=-14086.998 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=37.343 | | 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 150 steps ----------------------- | E(kin)+E(total)=232.701 E(kin)=67.122 temperature=4.790 | | Etotal =250.726 grad(E)=0.452 E(BOND)=63.594 E(ANGL)=54.928 | | E(DIHE)=126.196 E(IMPR)=9.795 E(VDW )=120.532 E(ELEC)=111.871 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=5.375 | | 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 468809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-841.627 E(kin)=7003.142 temperature=499.772 | | Etotal =-7844.768 grad(E)=36.553 E(BOND)=2328.290 E(ANGL)=2034.858 | | E(DIHE)=1534.151 E(IMPR)=230.404 E(VDW )=489.435 E(ELEC)=-14509.545 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=41.520 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-748.367 E(kin)=7026.835 temperature=501.463 | | Etotal =-7775.202 grad(E)=36.343 E(BOND)=2300.044 E(ANGL)=2020.376 | | E(DIHE)=1543.650 E(IMPR)=229.520 E(VDW )=417.903 E(ELEC)=-14344.253 | | E(HARM)=0.000 E(CDIH)=14.365 E(NCS )=0.000 E(NOE )=43.193 | | 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)=45.663 E(kin)=50.523 temperature=3.606 | | Etotal =70.860 grad(E)=0.297 E(BOND)=51.070 E(ANGL)=30.961 | | E(DIHE)=8.642 E(IMPR)=8.048 E(VDW )=34.564 E(ELEC)=84.821 | | E(HARM)=0.000 E(CDIH)=3.794 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 200 steps ----------------------------- | E(kin)+E(total)=-399.193 E(kin)=7029.598 temperature=501.660 | | Etotal =-7428.791 grad(E)=36.728 E(BOND)=2344.776 E(ANGL)=2020.928 | | E(DIHE)=1659.577 E(IMPR)=210.833 E(VDW )=434.348 E(ELEC)=-14151.312 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=38.806 | | 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 200 steps ----------------------- | E(kin)+E(total)=285.962 E(kin)=63.401 temperature=4.525 | | Etotal =297.327 grad(E)=0.474 E(BOND)=65.971 E(ANGL)=50.026 | | E(DIHE)=128.228 E(IMPR)=14.302 E(VDW )=106.230 E(ELEC)=153.602 | | E(HARM)=0.000 E(CDIH)=4.243 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 475910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-975.986 E(kin)=6980.119 temperature=498.129 | | Etotal =-7956.105 grad(E)=35.843 E(BOND)=2235.379 E(ANGL)=2086.446 | | E(DIHE)=1507.069 E(IMPR)=241.667 E(VDW )=434.830 E(ELEC)=-14518.356 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=46.388 | | 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)=-892.062 E(kin)=7020.864 temperature=501.037 | | Etotal =-7912.925 grad(E)=36.176 E(BOND)=2281.516 E(ANGL)=2055.234 | | E(DIHE)=1522.845 E(IMPR)=242.511 E(VDW )=466.818 E(ELEC)=-14538.295 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=41.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.428 E(kin)=46.969 temperature=3.352 | | Etotal =80.256 grad(E)=0.310 E(BOND)=44.849 E(ANGL)=35.215 | | E(DIHE)=11.867 E(IMPR)=8.532 E(VDW )=45.295 E(ELEC)=32.092 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=6.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-497.767 E(kin)=7027.851 temperature=501.535 | | Etotal =-7525.618 grad(E)=36.618 E(BOND)=2332.124 E(ANGL)=2027.789 | | E(DIHE)=1632.231 E(IMPR)=217.169 E(VDW )=440.842 E(ELEC)=-14228.708 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=39.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=324.217 E(kin)=60.574 temperature=4.323 | | Etotal =330.927 grad(E)=0.498 E(BOND)=67.263 E(ANGL)=49.380 | | E(DIHE)=127.175 E(IMPR)=18.405 E(VDW )=98.015 E(ELEC)=207.465 | | E(HARM)=0.000 E(CDIH)=4.019 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 482596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1123.014 E(kin)=6985.376 temperature=498.504 | | Etotal =-8108.389 grad(E)=35.790 E(BOND)=2260.700 E(ANGL)=2032.330 | | E(DIHE)=1536.093 E(IMPR)=248.830 E(VDW )=472.579 E(ELEC)=-14715.161 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=39.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1006.138 E(kin)=7025.011 temperature=501.333 | | Etotal =-8031.148 grad(E)=35.988 E(BOND)=2265.406 E(ANGL)=2083.787 | | E(DIHE)=1515.875 E(IMPR)=251.492 E(VDW )=465.630 E(ELEC)=-14666.985 | | E(HARM)=0.000 E(CDIH)=16.457 E(NCS )=0.000 E(NOE )=37.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.957 E(kin)=43.779 temperature=3.124 | | Etotal =85.674 grad(E)=0.226 E(BOND)=35.658 E(ANGL)=37.259 | | E(DIHE)=12.647 E(IMPR)=7.199 E(VDW )=30.729 E(ELEC)=90.658 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=4.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-582.495 E(kin)=7027.378 temperature=501.501 | | Etotal =-7609.873 grad(E)=36.513 E(BOND)=2321.004 E(ANGL)=2037.122 | | E(DIHE)=1612.838 E(IMPR)=222.889 E(VDW )=444.973 E(ELEC)=-14301.754 | | E(HARM)=0.000 E(CDIH)=14.012 E(NCS )=0.000 E(NOE )=39.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=352.476 E(kin)=58.122 temperature=4.148 | | Etotal =357.741 grad(E)=0.520 E(BOND)=67.827 E(ANGL)=51.951 | | E(DIHE)=124.036 E(IMPR)=21.320 E(VDW )=90.821 E(ELEC)=252.818 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=6.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1318.481 E(kin)=6970.837 temperature=497.466 | | Etotal =-8289.318 grad(E)=35.704 E(BOND)=2239.311 E(ANGL)=2063.039 | | E(DIHE)=1543.781 E(IMPR)=246.445 E(VDW )=512.832 E(ELEC)=-14941.234 | | E(HARM)=0.000 E(CDIH)=23.067 E(NCS )=0.000 E(NOE )=23.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1184.327 E(kin)=7029.628 temperature=501.662 | | Etotal =-8213.955 grad(E)=35.795 E(BOND)=2246.600 E(ANGL)=2047.085 | | E(DIHE)=1547.089 E(IMPR)=250.471 E(VDW )=460.862 E(ELEC)=-14815.070 | | E(HARM)=0.000 E(CDIH)=16.858 E(NCS )=0.000 E(NOE )=32.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.739 E(kin)=57.684 temperature=4.117 | | Etotal =107.954 grad(E)=0.235 E(BOND)=42.982 E(ANGL)=40.237 | | E(DIHE)=9.473 E(IMPR)=9.388 E(VDW )=15.224 E(ELEC)=67.719 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-668.471 E(kin)=7027.699 temperature=501.524 | | Etotal =-7696.171 grad(E)=36.410 E(BOND)=2310.375 E(ANGL)=2038.545 | | E(DIHE)=1603.445 E(IMPR)=226.830 E(VDW )=447.243 E(ELEC)=-14375.085 | | E(HARM)=0.000 E(CDIH)=14.418 E(NCS )=0.000 E(NOE )=38.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=389.829 E(kin)=58.065 temperature=4.144 | | Etotal =395.024 grad(E)=0.550 E(BOND)=69.893 E(ANGL)=50.565 | | E(DIHE)=117.172 E(IMPR)=22.257 E(VDW )=84.464 E(ELEC)=296.151 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1463.386 E(kin)=7043.766 temperature=502.671 | | Etotal =-8507.152 grad(E)=35.621 E(BOND)=2268.013 E(ANGL)=2085.490 | | E(DIHE)=1518.029 E(IMPR)=233.394 E(VDW )=448.970 E(ELEC)=-15109.457 | | E(HARM)=0.000 E(CDIH)=17.765 E(NCS )=0.000 E(NOE )=30.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1365.195 E(kin)=7026.629 temperature=501.448 | | Etotal =-8391.823 grad(E)=35.591 E(BOND)=2233.228 E(ANGL)=2063.867 | | E(DIHE)=1542.697 E(IMPR)=243.214 E(VDW )=475.500 E(ELEC)=-14997.893 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=30.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.815 E(kin)=54.865 temperature=3.915 | | Etotal =86.352 grad(E)=0.288 E(BOND)=36.062 E(ANGL)=42.885 | | E(DIHE)=10.915 E(IMPR)=5.131 E(VDW )=50.299 E(ELEC)=36.297 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-755.562 E(kin)=7027.565 temperature=501.515 | | Etotal =-7783.127 grad(E)=36.308 E(BOND)=2300.732 E(ANGL)=2041.710 | | E(DIHE)=1595.852 E(IMPR)=228.878 E(VDW )=450.775 E(ELEC)=-14452.936 | | E(HARM)=0.000 E(CDIH)=14.726 E(NCS )=0.000 E(NOE )=37.137 | | 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 400 steps ----------------------- | E(kin)+E(total)=431.941 E(kin)=57.676 temperature=4.116 | | Etotal =436.349 grad(E)=0.590 E(BOND)=71.330 E(ANGL)=50.371 | | E(DIHE)=111.497 E(IMPR)=21.589 E(VDW )=81.523 E(ELEC)=345.445 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=6.708 | | 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 508853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1390.765 E(kin)=6964.157 temperature=496.990 | | Etotal =-8354.922 grad(E)=35.905 E(BOND)=2269.187 E(ANGL)=2062.399 | | E(DIHE)=1529.237 E(IMPR)=242.402 E(VDW )=421.971 E(ELEC)=-14945.885 | | E(HARM)=0.000 E(CDIH)=23.162 E(NCS )=0.000 E(NOE )=42.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1478.510 E(kin)=6995.706 temperature=499.241 | | Etotal =-8474.216 grad(E)=35.480 E(BOND)=2219.917 E(ANGL)=2072.631 | | E(DIHE)=1520.296 E(IMPR)=238.114 E(VDW )=467.095 E(ELEC)=-15044.144 | | E(HARM)=0.000 E(CDIH)=17.344 E(NCS )=0.000 E(NOE )=34.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.147 E(kin)=43.533 temperature=3.107 | | Etotal =62.136 grad(E)=0.305 E(BOND)=34.995 E(ANGL)=30.609 | | E(DIHE)=12.037 E(IMPR)=4.878 E(VDW )=29.233 E(ELEC)=63.225 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-835.889 E(kin)=7024.025 temperature=501.262 | | Etotal =-7859.915 grad(E)=36.216 E(BOND)=2291.752 E(ANGL)=2045.146 | | E(DIHE)=1587.457 E(IMPR)=229.904 E(VDW )=452.588 E(ELEC)=-14518.626 | | E(HARM)=0.000 E(CDIH)=15.017 E(NCS )=0.000 E(NOE )=36.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=466.460 E(kin)=57.164 temperature=4.079 | | Etotal =465.666 grad(E)=0.623 E(BOND)=72.826 E(ANGL)=49.536 | | E(DIHE)=107.844 E(IMPR)=20.625 E(VDW )=77.645 E(ELEC)=375.551 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=6.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1585.873 E(kin)=7054.944 temperature=503.469 | | Etotal =-8640.817 grad(E)=35.111 E(BOND)=2198.431 E(ANGL)=1973.553 | | E(DIHE)=1542.490 E(IMPR)=245.838 E(VDW )=446.614 E(ELEC)=-15107.699 | | E(HARM)=0.000 E(CDIH)=18.718 E(NCS )=0.000 E(NOE )=41.237 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1510.110 E(kin)=7031.666 temperature=501.807 | | Etotal =-8541.775 grad(E)=35.471 E(BOND)=2210.783 E(ANGL)=2034.499 | | E(DIHE)=1525.184 E(IMPR)=227.267 E(VDW )=447.992 E(ELEC)=-15045.693 | | E(HARM)=0.000 E(CDIH)=15.079 E(NCS )=0.000 E(NOE )=43.115 | | 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)=66.984 E(kin)=29.377 temperature=2.096 | | Etotal =62.267 grad(E)=0.157 E(BOND)=25.144 E(ANGL)=32.916 | | E(DIHE)=14.748 E(IMPR)=12.895 E(VDW )=18.940 E(ELEC)=54.441 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-903.311 E(kin)=7024.789 temperature=501.317 | | Etotal =-7928.101 grad(E)=36.142 E(BOND)=2283.655 E(ANGL)=2044.081 | | E(DIHE)=1581.229 E(IMPR)=229.640 E(VDW )=452.129 E(ELEC)=-14571.333 | | E(HARM)=0.000 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=37.474 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=487.018 E(kin)=55.068 temperature=3.930 | | Etotal =487.229 grad(E)=0.634 E(BOND)=73.665 E(ANGL)=48.239 | | E(DIHE)=104.106 E(IMPR)=20.002 E(VDW )=73.917 E(ELEC)=390.170 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1566.464 E(kin)=6986.598 temperature=498.591 | | Etotal =-8553.062 grad(E)=35.647 E(BOND)=2246.842 E(ANGL)=2016.680 | | E(DIHE)=1543.346 E(IMPR)=239.061 E(VDW )=444.099 E(ELEC)=-15076.977 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=23.767 | | 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)=-1562.171 E(kin)=7003.530 temperature=499.800 | | Etotal =-8565.701 grad(E)=35.428 E(BOND)=2210.734 E(ANGL)=2041.488 | | E(DIHE)=1538.906 E(IMPR)=244.791 E(VDW )=450.820 E(ELEC)=-15097.252 | | E(HARM)=0.000 E(CDIH)=17.326 E(NCS )=0.000 E(NOE )=27.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.221 E(kin)=35.392 temperature=2.526 | | Etotal =35.658 grad(E)=0.251 E(BOND)=28.250 E(ANGL)=24.205 | | E(DIHE)=7.588 E(IMPR)=4.469 E(VDW )=20.057 E(ELEC)=24.691 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-963.208 E(kin)=7022.857 temperature=501.179 | | Etotal =-7986.064 grad(E)=36.077 E(BOND)=2277.026 E(ANGL)=2043.846 | | E(DIHE)=1577.382 E(IMPR)=231.018 E(VDW )=452.010 E(ELEC)=-14619.143 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=36.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=501.516 E(kin)=53.926 temperature=3.848 | | Etotal =499.524 grad(E)=0.642 E(BOND)=73.792 E(ANGL)=46.575 | | E(DIHE)=100.030 E(IMPR)=19.609 E(VDW )=70.737 E(ELEC)=401.631 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=7.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1592.439 E(kin)=7033.996 temperature=501.974 | | Etotal =-8626.435 grad(E)=34.851 E(BOND)=2141.834 E(ANGL)=2033.828 | | E(DIHE)=1545.077 E(IMPR)=239.369 E(VDW )=477.104 E(ELEC)=-15107.152 | | E(HARM)=0.000 E(CDIH)=16.854 E(NCS )=0.000 E(NOE )=26.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1527.370 E(kin)=7008.661 temperature=500.166 | | Etotal =-8536.030 grad(E)=35.479 E(BOND)=2216.603 E(ANGL)=2032.619 | | E(DIHE)=1545.573 E(IMPR)=239.375 E(VDW )=463.079 E(ELEC)=-15078.201 | | E(HARM)=0.000 E(CDIH)=18.601 E(NCS )=0.000 E(NOE )=26.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.873 E(kin)=50.639 temperature=3.614 | | Etotal =61.009 grad(E)=0.367 E(BOND)=28.242 E(ANGL)=32.827 | | E(DIHE)=7.725 E(IMPR)=4.125 E(VDW )=28.748 E(ELEC)=31.428 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=6.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1010.221 E(kin)=7021.674 temperature=501.094 | | Etotal =-8031.895 grad(E)=36.027 E(BOND)=2271.991 E(ANGL)=2042.910 | | E(DIHE)=1574.731 E(IMPR)=231.714 E(VDW )=452.932 E(ELEC)=-14657.398 | | E(HARM)=0.000 E(CDIH)=15.513 E(NCS )=0.000 E(NOE )=35.712 | | 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 600 steps ----------------------- | E(kin)+E(total)=504.948 E(kin)=53.803 temperature=3.840 | | Etotal =502.141 grad(E)=0.646 E(BOND)=73.054 E(ANGL)=45.694 | | E(DIHE)=96.200 E(IMPR)=18.953 E(VDW )=68.300 E(ELEC)=405.025 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=7.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1629.118 E(kin)=6967.098 temperature=497.200 | | Etotal =-8596.216 grad(E)=35.459 E(BOND)=2187.916 E(ANGL)=2059.448 | | E(DIHE)=1485.331 E(IMPR)=226.715 E(VDW )=385.446 E(ELEC)=-14993.071 | | E(HARM)=0.000 E(CDIH)=18.455 E(NCS )=0.000 E(NOE )=33.545 | | 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)=-1553.406 E(kin)=7011.022 temperature=500.334 | | Etotal =-8564.428 grad(E)=35.349 E(BOND)=2197.963 E(ANGL)=2016.087 | | E(DIHE)=1521.204 E(IMPR)=231.994 E(VDW )=398.022 E(ELEC)=-14980.633 | | E(HARM)=0.000 E(CDIH)=15.174 E(NCS )=0.000 E(NOE )=35.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.488 E(kin)=44.788 temperature=3.196 | | Etotal =60.000 grad(E)=0.288 E(BOND)=27.361 E(ANGL)=38.599 | | E(DIHE)=18.354 E(IMPR)=9.669 E(VDW )=43.276 E(ELEC)=54.052 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=3.116 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1052.005 E(kin)=7020.854 temperature=501.036 | | Etotal =-8072.859 grad(E)=35.975 E(BOND)=2266.296 E(ANGL)=2040.847 | | E(DIHE)=1570.614 E(IMPR)=231.736 E(VDW )=448.708 E(ELEC)=-14682.262 | | E(HARM)=0.000 E(CDIH)=15.487 E(NCS )=0.000 E(NOE )=35.716 | | 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 650 steps ----------------------- | E(kin)+E(total)=506.377 E(kin)=53.240 temperature=3.799 | | Etotal =503.154 grad(E)=0.651 E(BOND)=73.301 E(ANGL)=45.749 | | E(DIHE)=93.658 E(IMPR)=18.406 E(VDW )=68.295 E(ELEC)=398.836 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=7.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1567.879 E(kin)=7000.502 temperature=499.583 | | Etotal =-8568.381 grad(E)=35.736 E(BOND)=2196.341 E(ANGL)=2061.699 | | E(DIHE)=1476.560 E(IMPR)=240.794 E(VDW )=331.543 E(ELEC)=-14923.137 | | E(HARM)=0.000 E(CDIH)=18.759 E(NCS )=0.000 E(NOE )=29.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1610.747 E(kin)=7001.113 temperature=499.627 | | Etotal =-8611.860 grad(E)=35.240 E(BOND)=2187.542 E(ANGL)=2031.973 | | E(DIHE)=1489.976 E(IMPR)=239.126 E(VDW )=390.372 E(ELEC)=-14999.240 | | E(HARM)=0.000 E(CDIH)=17.179 E(NCS )=0.000 E(NOE )=31.211 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.199 E(kin)=52.734 temperature=3.763 | | Etotal =60.086 grad(E)=0.382 E(BOND)=31.297 E(ANGL)=40.290 | | E(DIHE)=7.551 E(IMPR)=11.298 E(VDW )=33.234 E(ELEC)=49.665 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=4.224 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1091.915 E(kin)=7019.444 temperature=500.935 | | Etotal =-8111.359 grad(E)=35.922 E(BOND)=2260.671 E(ANGL)=2040.213 | | E(DIHE)=1564.854 E(IMPR)=232.263 E(VDW )=444.541 E(ELEC)=-14704.904 | | E(HARM)=0.000 E(CDIH)=15.608 E(NCS )=0.000 E(NOE )=35.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=508.801 E(kin)=53.446 temperature=3.814 | | Etotal =504.587 grad(E)=0.663 E(BOND)=73.963 E(ANGL)=45.439 | | E(DIHE)=92.632 E(IMPR)=18.092 E(VDW )=68.086 E(ELEC)=393.126 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=7.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1661.554 E(kin)=6929.971 temperature=494.550 | | Etotal =-8591.525 grad(E)=35.788 E(BOND)=2195.060 E(ANGL)=2037.084 | | E(DIHE)=1485.312 E(IMPR)=235.536 E(VDW )=318.632 E(ELEC)=-14911.794 | | E(HARM)=0.000 E(CDIH)=13.921 E(NCS )=0.000 E(NOE )=34.724 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1689.904 E(kin)=7016.482 temperature=500.724 | | Etotal =-8706.386 grad(E)=35.124 E(BOND)=2170.523 E(ANGL)=2018.886 | | E(DIHE)=1477.032 E(IMPR)=232.272 E(VDW )=318.834 E(ELEC)=-14967.487 | | E(HARM)=0.000 E(CDIH)=14.976 E(NCS )=0.000 E(NOE )=28.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.164 E(kin)=54.662 temperature=3.901 | | Etotal =60.663 grad(E)=0.410 E(BOND)=29.207 E(ANGL)=31.569 | | E(DIHE)=4.062 E(IMPR)=8.446 E(VDW )=20.718 E(ELEC)=47.947 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=4.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1131.781 E(kin)=7019.247 temperature=500.921 | | Etotal =-8151.028 grad(E)=35.869 E(BOND)=2254.661 E(ANGL)=2038.791 | | E(DIHE)=1558.999 E(IMPR)=232.264 E(VDW )=436.161 E(ELEC)=-14722.409 | | E(HARM)=0.000 E(CDIH)=15.566 E(NCS )=0.000 E(NOE )=34.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=513.840 E(kin)=53.533 temperature=3.820 | | Etotal =509.813 grad(E)=0.679 E(BOND)=75.289 E(ANGL)=44.964 | | E(DIHE)=92.139 E(IMPR)=17.614 E(VDW )=73.065 E(ELEC)=385.602 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=7.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1809.636 E(kin)=7016.045 temperature=500.693 | | Etotal =-8825.680 grad(E)=35.308 E(BOND)=2177.967 E(ANGL)=1989.129 | | E(DIHE)=1477.973 E(IMPR)=226.087 E(VDW )=276.828 E(ELEC)=-15031.344 | | E(HARM)=0.000 E(CDIH)=22.174 E(NCS )=0.000 E(NOE )=35.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1714.062 E(kin)=7026.231 temperature=501.420 | | Etotal =-8740.294 grad(E)=35.126 E(BOND)=2173.941 E(ANGL)=2028.537 | | E(DIHE)=1483.757 E(IMPR)=240.073 E(VDW )=348.073 E(ELEC)=-15068.090 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=35.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.260 E(kin)=41.907 temperature=2.991 | | Etotal =79.965 grad(E)=0.311 E(BOND)=32.454 E(ANGL)=41.512 | | E(DIHE)=9.388 E(IMPR)=6.898 E(VDW )=31.621 E(ELEC)=65.061 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=2.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1168.173 E(kin)=7019.683 temperature=500.952 | | Etotal =-8187.857 grad(E)=35.823 E(BOND)=2249.616 E(ANGL)=2038.150 | | E(DIHE)=1554.296 E(IMPR)=232.752 E(VDW )=430.656 E(ELEC)=-14744.014 | | E(HARM)=0.000 E(CDIH)=15.743 E(NCS )=0.000 E(NOE )=34.945 | | 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 800 steps ----------------------- | E(kin)+E(total)=517.337 E(kin)=52.908 temperature=3.776 | | Etotal =514.208 grad(E)=0.686 E(BOND)=75.906 E(ANGL)=44.825 | | E(DIHE)=91.084 E(IMPR)=17.246 E(VDW )=74.310 E(ELEC)=382.964 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=7.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1673.309 E(kin)=7050.350 temperature=503.141 | | Etotal =-8723.659 grad(E)=35.075 E(BOND)=2179.116 E(ANGL)=1985.578 | | E(DIHE)=1499.588 E(IMPR)=225.927 E(VDW )=314.028 E(ELEC)=-14975.503 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=36.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.328 E(kin)=6989.058 temperature=498.767 | | Etotal =-8701.386 grad(E)=35.196 E(BOND)=2177.079 E(ANGL)=2001.531 | | E(DIHE)=1488.956 E(IMPR)=228.914 E(VDW )=308.605 E(ELEC)=-14956.054 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=33.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.148 E(kin)=50.769 temperature=3.623 | | Etotal =73.349 grad(E)=0.343 E(BOND)=33.450 E(ANGL)=47.154 | | E(DIHE)=9.531 E(IMPR)=4.138 E(VDW )=19.260 E(ELEC)=37.511 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1200.182 E(kin)=7017.882 temperature=500.824 | | Etotal =-8218.064 grad(E)=35.786 E(BOND)=2245.349 E(ANGL)=2035.996 | | E(DIHE)=1550.453 E(IMPR)=232.526 E(VDW )=423.476 E(ELEC)=-14756.487 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=34.883 | | 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 850 steps ----------------------- | E(kin)+E(total)=518.221 E(kin)=53.275 temperature=3.802 | | Etotal =513.589 grad(E)=0.687 E(BOND)=76.026 E(ANGL)=45.783 | | E(DIHE)=89.722 E(IMPR)=16.785 E(VDW )=77.741 E(ELEC)=374.975 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=7.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1777.147 E(kin)=7087.987 temperature=505.827 | | Etotal =-8865.134 grad(E)=34.351 E(BOND)=2132.911 E(ANGL)=1933.504 | | E(DIHE)=1479.928 E(IMPR)=232.334 E(VDW )=407.529 E(ELEC)=-15105.176 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=39.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.264 E(kin)=7018.443 temperature=500.864 | | Etotal =-8772.706 grad(E)=35.176 E(BOND)=2186.168 E(ANGL)=2005.251 | | E(DIHE)=1488.538 E(IMPR)=227.234 E(VDW )=340.303 E(ELEC)=-15070.373 | | E(HARM)=0.000 E(CDIH)=14.684 E(NCS )=0.000 E(NOE )=35.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.793 E(kin)=52.217 temperature=3.726 | | Etotal =61.601 grad(E)=0.297 E(BOND)=42.534 E(ANGL)=39.476 | | E(DIHE)=5.827 E(IMPR)=6.097 E(VDW )=44.293 E(ELEC)=40.612 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=4.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1230.965 E(kin)=7017.913 temperature=500.826 | | Etotal =-8248.878 grad(E)=35.752 E(BOND)=2242.061 E(ANGL)=2034.288 | | E(DIHE)=1547.013 E(IMPR)=232.232 E(VDW )=418.855 E(ELEC)=-14773.925 | | E(HARM)=0.000 E(CDIH)=15.680 E(NCS )=0.000 E(NOE )=34.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=519.484 E(kin)=53.217 temperature=3.798 | | Etotal =515.239 grad(E)=0.686 E(BOND)=75.783 E(ANGL)=45.998 | | E(DIHE)=88.350 E(IMPR)=16.420 E(VDW )=78.612 E(ELEC)=371.559 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1792.512 E(kin)=6978.485 temperature=498.012 | | Etotal =-8770.997 grad(E)=34.881 E(BOND)=2165.457 E(ANGL)=1998.309 | | E(DIHE)=1501.326 E(IMPR)=227.506 E(VDW )=255.463 E(ELEC)=-14978.623 | | E(HARM)=0.000 E(CDIH)=24.931 E(NCS )=0.000 E(NOE )=34.633 | | 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)=-1773.899 E(kin)=7007.010 temperature=500.048 | | Etotal =-8780.908 grad(E)=35.106 E(BOND)=2179.053 E(ANGL)=1968.455 | | E(DIHE)=1488.270 E(IMPR)=226.796 E(VDW )=336.116 E(ELEC)=-15031.228 | | E(HARM)=0.000 E(CDIH)=17.101 E(NCS )=0.000 E(NOE )=34.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.462 E(kin)=44.896 temperature=3.204 | | Etotal =48.265 grad(E)=0.380 E(BOND)=45.694 E(ANGL)=35.580 | | E(DIHE)=15.729 E(IMPR)=7.100 E(VDW )=43.651 E(ELEC)=36.905 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1259.540 E(kin)=7017.339 temperature=500.785 | | Etotal =-8276.879 grad(E)=35.718 E(BOND)=2238.745 E(ANGL)=2030.823 | | E(DIHE)=1543.921 E(IMPR)=231.946 E(VDW )=414.501 E(ELEC)=-14787.468 | | E(HARM)=0.000 E(CDIH)=15.755 E(NCS )=0.000 E(NOE )=34.896 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=519.975 E(kin)=52.867 temperature=3.773 | | Etotal =515.495 grad(E)=0.688 E(BOND)=75.820 E(ANGL)=47.825 | | E(DIHE)=87.063 E(IMPR)=16.111 E(VDW )=79.349 E(ELEC)=366.282 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=6.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1925.748 E(kin)=6967.979 temperature=497.263 | | Etotal =-8893.728 grad(E)=35.382 E(BOND)=2145.150 E(ANGL)=1987.146 | | E(DIHE)=1476.323 E(IMPR)=220.949 E(VDW )=335.828 E(ELEC)=-15112.473 | | E(HARM)=0.000 E(CDIH)=22.004 E(NCS )=0.000 E(NOE )=31.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1859.848 E(kin)=7024.174 temperature=501.273 | | Etotal =-8884.022 grad(E)=35.029 E(BOND)=2168.410 E(ANGL)=1976.506 | | E(DIHE)=1485.044 E(IMPR)=218.145 E(VDW )=257.633 E(ELEC)=-15037.013 | | E(HARM)=0.000 E(CDIH)=15.344 E(NCS )=0.000 E(NOE )=31.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.712 E(kin)=39.239 temperature=2.800 | | Etotal =58.881 grad(E)=0.296 E(BOND)=34.446 E(ANGL)=28.747 | | E(DIHE)=4.797 E(IMPR)=6.882 E(VDW )=29.194 E(ELEC)=57.003 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=3.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1289.556 E(kin)=7017.681 temperature=500.809 | | Etotal =-8307.236 grad(E)=35.683 E(BOND)=2235.228 E(ANGL)=2028.107 | | E(DIHE)=1540.977 E(IMPR)=231.256 E(VDW )=406.657 E(ELEC)=-14799.945 | | E(HARM)=0.000 E(CDIH)=15.735 E(NCS )=0.000 E(NOE )=34.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=523.538 E(kin)=52.292 temperature=3.732 | | Etotal =519.741 grad(E)=0.691 E(BOND)=75.865 E(ANGL)=48.521 | | E(DIHE)=85.830 E(IMPR)=16.062 E(VDW )=84.811 E(ELEC)=361.352 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2005.193 E(kin)=6964.856 temperature=497.040 | | Etotal =-8970.049 grad(E)=35.246 E(BOND)=2142.140 E(ANGL)=1969.938 | | E(DIHE)=1477.291 E(IMPR)=219.225 E(VDW )=373.863 E(ELEC)=-15193.355 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1987.231 E(kin)=7016.174 temperature=500.702 | | Etotal =-9003.405 grad(E)=34.913 E(BOND)=2158.749 E(ANGL)=1964.917 | | E(DIHE)=1464.966 E(IMPR)=218.002 E(VDW )=350.338 E(ELEC)=-15214.581 | | E(HARM)=0.000 E(CDIH)=17.129 E(NCS )=0.000 E(NOE )=37.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.754 E(kin)=44.047 temperature=3.143 | | Etotal =64.752 grad(E)=0.287 E(BOND)=33.797 E(ANGL)=35.961 | | E(DIHE)=8.428 E(IMPR)=1.574 E(VDW )=13.277 E(ELEC)=37.094 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=3.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1322.778 E(kin)=7017.609 temperature=500.804 | | Etotal =-8340.387 grad(E)=35.647 E(BOND)=2231.587 E(ANGL)=2025.098 | | E(DIHE)=1537.358 E(IMPR)=230.625 E(VDW )=403.975 E(ELEC)=-14819.689 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=34.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=532.219 E(kin)=51.930 temperature=3.706 | | Etotal =528.628 grad(E)=0.696 E(BOND)=76.165 E(ANGL)=49.849 | | E(DIHE)=85.331 E(IMPR)=15.931 E(VDW )=83.682 E(ELEC)=363.620 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1979.394 E(kin)=7033.548 temperature=501.942 | | Etotal =-9012.942 grad(E)=34.789 E(BOND)=2110.083 E(ANGL)=1936.332 | | E(DIHE)=1467.360 E(IMPR)=215.703 E(VDW )=270.407 E(ELEC)=-15063.177 | | E(HARM)=0.000 E(CDIH)=15.766 E(NCS )=0.000 E(NOE )=34.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.729 E(kin)=7004.334 temperature=499.857 | | Etotal =-8997.063 grad(E)=34.904 E(BOND)=2156.441 E(ANGL)=1949.659 | | E(DIHE)=1457.014 E(IMPR)=208.098 E(VDW )=293.144 E(ELEC)=-15111.001 | | E(HARM)=0.000 E(CDIH)=16.323 E(NCS )=0.000 E(NOE )=33.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.128 E(kin)=46.712 temperature=3.334 | | Etotal =52.391 grad(E)=0.392 E(BOND)=36.382 E(ANGL)=34.361 | | E(DIHE)=7.834 E(IMPR)=4.978 E(VDW )=41.296 E(ELEC)=56.500 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=2.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1353.231 E(kin)=7017.006 temperature=500.761 | | Etotal =-8370.236 grad(E)=35.613 E(BOND)=2228.171 E(ANGL)=2021.669 | | E(DIHE)=1533.706 E(IMPR)=229.601 E(VDW )=398.938 E(ELEC)=-14832.931 | | E(HARM)=0.000 E(CDIH)=15.825 E(NCS )=0.000 E(NOE )=34.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=538.410 E(kin)=51.778 temperature=3.695 | | Etotal =534.397 grad(E)=0.703 E(BOND)=76.437 E(ANGL)=51.696 | | E(DIHE)=85.049 E(IMPR)=16.291 E(VDW )=85.410 E(ELEC)=360.606 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=6.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1771.078 E(kin)=6999.108 temperature=499.484 | | Etotal =-8770.186 grad(E)=34.979 E(BOND)=2181.255 E(ANGL)=2044.434 | | E(DIHE)=1462.664 E(IMPR)=202.671 E(VDW )=275.076 E(ELEC)=-15002.220 | | E(HARM)=0.000 E(CDIH)=24.556 E(NCS )=0.000 E(NOE )=41.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1826.679 E(kin)=6979.090 temperature=498.055 | | Etotal =-8805.769 grad(E)=35.045 E(BOND)=2167.835 E(ANGL)=2020.797 | | E(DIHE)=1466.152 E(IMPR)=213.850 E(VDW )=269.790 E(ELEC)=-14996.305 | | E(HARM)=0.000 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=35.769 | | 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 50 steps ----------------------- | E(kin)+E(total)=83.310 E(kin)=44.900 temperature=3.204 | | Etotal =76.313 grad(E)=0.326 E(BOND)=31.247 E(ANGL)=42.419 | | E(DIHE)=7.921 E(IMPR)=6.978 E(VDW )=38.743 E(ELEC)=39.271 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=2.941 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1373.815 E(kin)=7015.357 temperature=500.644 | | Etotal =-8389.172 grad(E)=35.588 E(BOND)=2225.548 E(ANGL)=2021.631 | | E(DIHE)=1530.769 E(IMPR)=228.916 E(VDW )=393.322 E(ELEC)=-14840.034 | | E(HARM)=0.000 E(CDIH)=15.847 E(NCS )=0.000 E(NOE )=34.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=535.635 E(kin)=52.075 temperature=3.716 | | Etotal =530.382 grad(E)=0.700 E(BOND)=76.042 E(ANGL)=51.328 | | E(DIHE)=84.329 E(IMPR)=16.319 E(VDW )=87.958 E(ELEC)=354.345 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=6.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1864.942 E(kin)=7021.110 temperature=501.054 | | Etotal =-8886.053 grad(E)=34.912 E(BOND)=2170.741 E(ANGL)=2025.914 | | E(DIHE)=1466.284 E(IMPR)=210.183 E(VDW )=274.733 E(ELEC)=-15081.484 | | E(HARM)=0.000 E(CDIH)=12.425 E(NCS )=0.000 E(NOE )=35.151 | | 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)=-1842.793 E(kin)=7018.274 temperature=500.852 | | Etotal =-8861.067 grad(E)=35.028 E(BOND)=2171.157 E(ANGL)=2019.466 | | E(DIHE)=1465.155 E(IMPR)=214.736 E(VDW )=269.393 E(ELEC)=-15051.859 | | E(HARM)=0.000 E(CDIH)=16.260 E(NCS )=0.000 E(NOE )=34.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.041 E(kin)=46.683 temperature=3.331 | | Etotal =52.488 grad(E)=0.418 E(BOND)=40.971 E(ANGL)=43.289 | | E(DIHE)=8.300 E(IMPR)=6.814 E(VDW )=21.128 E(ELEC)=32.138 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=4.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1393.356 E(kin)=7015.479 temperature=500.652 | | Etotal =-8408.835 grad(E)=35.565 E(BOND)=2223.281 E(ANGL)=2021.541 | | E(DIHE)=1528.035 E(IMPR)=228.325 E(VDW )=388.159 E(ELEC)=-14848.860 | | E(HARM)=0.000 E(CDIH)=15.864 E(NCS )=0.000 E(NOE )=34.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=532.717 E(kin)=51.865 temperature=3.701 | | Etotal =527.817 grad(E)=0.700 E(BOND)=75.694 E(ANGL)=51.020 | | E(DIHE)=83.605 E(IMPR)=16.284 E(VDW )=89.700 E(ELEC)=349.519 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1938.110 E(kin)=6959.239 temperature=496.639 | | Etotal =-8897.349 grad(E)=35.579 E(BOND)=2218.901 E(ANGL)=1981.997 | | E(DIHE)=1455.261 E(IMPR)=205.893 E(VDW )=151.454 E(ELEC)=-14951.261 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=27.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1893.392 E(kin)=7016.948 temperature=500.757 | | Etotal =-8910.340 grad(E)=35.071 E(BOND)=2168.025 E(ANGL)=1968.209 | | E(DIHE)=1457.558 E(IMPR)=204.939 E(VDW )=218.180 E(ELEC)=-14970.562 | | E(HARM)=0.000 E(CDIH)=14.188 E(NCS )=0.000 E(NOE )=29.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.196 E(kin)=58.255 temperature=4.157 | | Etotal =66.646 grad(E)=0.393 E(BOND)=38.349 E(ANGL)=31.448 | | E(DIHE)=14.838 E(IMPR)=3.362 E(VDW )=43.815 E(ELEC)=80.069 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=4.378 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1413.357 E(kin)=7015.537 temperature=500.656 | | Etotal =-8428.895 grad(E)=35.545 E(BOND)=2221.071 E(ANGL)=2019.408 | | E(DIHE)=1525.216 E(IMPR)=227.390 E(VDW )=381.360 E(ELEC)=-14853.728 | | E(HARM)=0.000 E(CDIH)=15.797 E(NCS )=0.000 E(NOE )=34.592 | | 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 1250 steps ----------------------- | E(kin)+E(total)=531.121 E(kin)=52.136 temperature=3.721 | | Etotal =526.576 grad(E)=0.697 E(BOND)=75.342 E(ANGL)=51.456 | | E(DIHE)=83.125 E(IMPR)=16.614 E(VDW )=94.396 E(ELEC)=343.660 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=6.475 | | 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 571291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1783.745 E(kin)=7050.224 temperature=503.132 | | Etotal =-8833.969 grad(E)=35.519 E(BOND)=2132.005 E(ANGL)=2026.730 | | E(DIHE)=1477.807 E(IMPR)=208.404 E(VDW )=221.059 E(ELEC)=-14936.210 | | E(HARM)=0.000 E(CDIH)=11.403 E(NCS )=0.000 E(NOE )=24.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.298 E(kin)=6989.146 temperature=498.773 | | Etotal =-8822.444 grad(E)=35.231 E(BOND)=2180.118 E(ANGL)=1988.907 | | E(DIHE)=1474.685 E(IMPR)=220.957 E(VDW )=201.504 E(ELEC)=-14935.630 | | E(HARM)=0.000 E(CDIH)=16.585 E(NCS )=0.000 E(NOE )=30.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.383 E(kin)=48.900 temperature=3.490 | | Etotal =67.668 grad(E)=0.356 E(BOND)=37.069 E(ANGL)=37.402 | | E(DIHE)=8.572 E(IMPR)=8.428 E(VDW )=35.650 E(ELEC)=23.389 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1429.509 E(kin)=7014.522 temperature=500.584 | | Etotal =-8444.031 grad(E)=35.533 E(BOND)=2219.496 E(ANGL)=2018.235 | | E(DIHE)=1523.272 E(IMPR)=227.142 E(VDW )=374.442 E(ELEC)=-14856.878 | | E(HARM)=0.000 E(CDIH)=15.828 E(NCS )=0.000 E(NOE )=34.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=527.173 E(kin)=52.263 temperature=3.730 | | Etotal =522.036 grad(E)=0.690 E(BOND)=74.653 E(ANGL)=51.324 | | E(DIHE)=82.105 E(IMPR)=16.421 E(VDW )=99.061 E(ELEC)=337.385 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=6.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1849.334 E(kin)=7011.852 temperature=500.393 | | Etotal =-8861.185 grad(E)=34.974 E(BOND)=2155.565 E(ANGL)=2044.515 | | E(DIHE)=1474.754 E(IMPR)=225.586 E(VDW )=276.193 E(ELEC)=-15082.207 | | E(HARM)=0.000 E(CDIH)=19.769 E(NCS )=0.000 E(NOE )=24.640 | | 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)=-1826.001 E(kin)=7012.186 temperature=500.417 | | Etotal =-8838.188 grad(E)=35.313 E(BOND)=2185.640 E(ANGL)=1976.213 | | E(DIHE)=1473.345 E(IMPR)=201.546 E(VDW )=243.931 E(ELEC)=-14962.039 | | E(HARM)=0.000 E(CDIH)=14.384 E(NCS )=0.000 E(NOE )=28.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.965 E(kin)=37.569 temperature=2.681 | | Etotal =39.404 grad(E)=0.313 E(BOND)=38.014 E(ANGL)=37.318 | | E(DIHE)=8.930 E(IMPR)=14.799 E(VDW )=14.217 E(ELEC)=44.763 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=2.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1444.194 E(kin)=7014.436 temperature=500.578 | | Etotal =-8458.630 grad(E)=35.525 E(BOND)=2218.242 E(ANGL)=2016.678 | | E(DIHE)=1521.423 E(IMPR)=226.194 E(VDW )=369.608 E(ELEC)=-14860.773 | | E(HARM)=0.000 E(CDIH)=15.774 E(NCS )=0.000 E(NOE )=34.223 | | 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 1350 steps ----------------------- | E(kin)+E(total)=522.714 E(kin)=51.795 temperature=3.696 | | Etotal =517.713 grad(E)=0.681 E(BOND)=73.899 E(ANGL)=51.489 | | E(DIHE)=81.138 E(IMPR)=17.063 E(VDW )=100.322 E(ELEC)=331.785 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=6.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1972.829 E(kin)=7024.115 temperature=501.269 | | Etotal =-8996.944 grad(E)=35.067 E(BOND)=2144.867 E(ANGL)=1996.151 | | E(DIHE)=1485.860 E(IMPR)=211.913 E(VDW )=306.523 E(ELEC)=-15181.063 | | E(HARM)=0.000 E(CDIH)=7.940 E(NCS )=0.000 E(NOE )=30.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1877.651 E(kin)=7022.193 temperature=501.131 | | Etotal =-8899.844 grad(E)=35.199 E(BOND)=2177.896 E(ANGL)=2006.225 | | E(DIHE)=1465.533 E(IMPR)=219.314 E(VDW )=261.257 E(ELEC)=-15073.366 | | E(HARM)=0.000 E(CDIH)=13.179 E(NCS )=0.000 E(NOE )=30.117 | | 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)=74.286 E(kin)=49.442 temperature=3.528 | | Etotal =91.161 grad(E)=0.163 E(BOND)=26.762 E(ANGL)=30.699 | | E(DIHE)=6.679 E(IMPR)=8.186 E(VDW )=47.023 E(ELEC)=65.772 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=7.665 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1459.674 E(kin)=7014.713 temperature=500.598 | | Etotal =-8474.387 grad(E)=35.513 E(BOND)=2216.801 E(ANGL)=2016.305 | | E(DIHE)=1519.427 E(IMPR)=225.949 E(VDW )=365.739 E(ELEC)=-14868.366 | | E(HARM)=0.000 E(CDIH)=15.682 E(NCS )=0.000 E(NOE )=34.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=519.750 E(kin)=51.733 temperature=3.692 | | Etotal =515.224 grad(E)=0.672 E(BOND)=73.127 E(ANGL)=50.930 | | E(DIHE)=80.359 E(IMPR)=16.875 E(VDW )=100.938 E(ELEC)=328.422 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=6.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1808.272 E(kin)=6981.385 temperature=498.219 | | Etotal =-8789.657 grad(E)=35.498 E(BOND)=2172.687 E(ANGL)=2017.793 | | E(DIHE)=1502.384 E(IMPR)=220.147 E(VDW )=331.333 E(ELEC)=-15073.300 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=29.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.508 E(kin)=6985.730 temperature=498.529 | | Etotal =-8824.238 grad(E)=35.268 E(BOND)=2186.615 E(ANGL)=2007.330 | | E(DIHE)=1490.648 E(IMPR)=221.641 E(VDW )=346.294 E(ELEC)=-15121.185 | | E(HARM)=0.000 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=31.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.765 E(kin)=56.408 temperature=4.025 | | Etotal =86.349 grad(E)=0.300 E(BOND)=38.048 E(ANGL)=38.380 | | E(DIHE)=11.005 E(IMPR)=6.046 E(VDW )=36.277 E(ELEC)=38.812 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=4.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1472.738 E(kin)=7013.714 temperature=500.526 | | Etotal =-8486.451 grad(E)=35.505 E(BOND)=2215.760 E(ANGL)=2015.996 | | E(DIHE)=1518.435 E(IMPR)=225.800 E(VDW )=365.068 E(ELEC)=-14877.084 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=33.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=515.613 E(kin)=52.170 temperature=3.723 | | Etotal =510.523 grad(E)=0.664 E(BOND)=72.412 E(ANGL)=50.575 | | E(DIHE)=79.162 E(IMPR)=16.638 E(VDW )=99.474 E(ELEC)=326.070 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=6.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1705.804 E(kin)=7026.061 temperature=501.407 | | Etotal =-8731.865 grad(E)=35.632 E(BOND)=2227.054 E(ANGL)=1972.781 | | E(DIHE)=1477.123 E(IMPR)=205.598 E(VDW )=279.456 E(ELEC)=-14950.976 | | E(HARM)=0.000 E(CDIH)=14.237 E(NCS )=0.000 E(NOE )=42.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.121 E(kin)=6995.706 temperature=499.241 | | Etotal =-8707.827 grad(E)=35.389 E(BOND)=2191.772 E(ANGL)=2022.104 | | E(DIHE)=1482.196 E(IMPR)=212.744 E(VDW )=259.242 E(ELEC)=-14926.195 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=34.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.153 E(kin)=45.368 temperature=3.238 | | Etotal =60.992 grad(E)=0.278 E(BOND)=30.782 E(ANGL)=39.081 | | E(DIHE)=8.396 E(IMPR)=8.148 E(VDW )=37.944 E(ELEC)=87.488 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=5.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1480.717 E(kin)=7013.113 temperature=500.483 | | Etotal =-8493.830 grad(E)=35.501 E(BOND)=2214.961 E(ANGL)=2016.199 | | E(DIHE)=1517.227 E(IMPR)=225.365 E(VDW )=361.541 E(ELEC)=-14878.721 | | E(HARM)=0.000 E(CDIH)=15.608 E(NCS )=0.000 E(NOE )=33.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=508.868 E(kin)=52.058 temperature=3.715 | | Etotal =503.636 grad(E)=0.655 E(BOND)=71.546 E(ANGL)=50.247 | | E(DIHE)=78.118 E(IMPR)=16.593 E(VDW )=99.870 E(ELEC)=321.108 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=6.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1828.425 E(kin)=7029.895 temperature=501.681 | | Etotal =-8858.320 grad(E)=35.314 E(BOND)=2230.575 E(ANGL)=1963.651 | | E(DIHE)=1465.990 E(IMPR)=220.715 E(VDW )=165.582 E(ELEC)=-14953.972 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=35.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1796.626 E(kin)=7020.094 temperature=500.982 | | Etotal =-8816.720 grad(E)=35.352 E(BOND)=2188.284 E(ANGL)=2027.745 | | E(DIHE)=1475.282 E(IMPR)=213.248 E(VDW )=210.867 E(ELEC)=-14978.928 | | E(HARM)=0.000 E(CDIH)=14.615 E(NCS )=0.000 E(NOE )=32.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.317 E(kin)=39.273 temperature=2.803 | | Etotal =50.666 grad(E)=0.258 E(BOND)=31.335 E(ANGL)=37.518 | | E(DIHE)=10.172 E(IMPR)=4.514 E(VDW )=24.868 E(ELEC)=33.609 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=5.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1490.908 E(kin)=7013.338 temperature=500.500 | | Etotal =-8504.246 grad(E)=35.496 E(BOND)=2214.100 E(ANGL)=2016.572 | | E(DIHE)=1515.874 E(IMPR)=224.974 E(VDW )=356.680 E(ELEC)=-14881.953 | | E(HARM)=0.000 E(CDIH)=15.576 E(NCS )=0.000 E(NOE )=33.931 | | 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 1550 steps ----------------------- | E(kin)+E(total)=503.752 E(kin)=51.709 temperature=3.690 | | Etotal =498.803 grad(E)=0.647 E(BOND)=70.764 E(ANGL)=49.929 | | E(DIHE)=77.225 E(IMPR)=16.483 E(VDW )=101.887 E(ELEC)=316.440 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=6.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1765.653 E(kin)=6980.874 temperature=498.183 | | Etotal =-8746.527 grad(E)=35.384 E(BOND)=2241.870 E(ANGL)=1986.962 | | E(DIHE)=1470.959 E(IMPR)=188.119 E(VDW )=258.103 E(ELEC)=-14945.559 | | E(HARM)=0.000 E(CDIH)=13.396 E(NCS )=0.000 E(NOE )=39.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.155 E(kin)=6996.285 temperature=499.283 | | Etotal =-8848.440 grad(E)=35.327 E(BOND)=2183.211 E(ANGL)=1977.248 | | E(DIHE)=1465.413 E(IMPR)=203.366 E(VDW )=174.651 E(ELEC)=-14904.522 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=38.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.010 E(kin)=42.138 temperature=3.007 | | Etotal =62.182 grad(E)=0.181 E(BOND)=36.876 E(ANGL)=38.385 | | E(DIHE)=6.251 E(IMPR)=8.578 E(VDW )=45.085 E(ELEC)=37.707 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=3.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1502.197 E(kin)=7012.806 temperature=500.462 | | Etotal =-8515.002 grad(E)=35.491 E(BOND)=2213.135 E(ANGL)=2015.343 | | E(DIHE)=1514.297 E(IMPR)=224.299 E(VDW )=350.992 E(ELEC)=-14882.658 | | E(HARM)=0.000 E(CDIH)=15.530 E(NCS )=0.000 E(NOE )=34.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=499.827 E(kin)=51.523 temperature=3.677 | | Etotal =494.709 grad(E)=0.638 E(BOND)=70.160 E(ANGL)=50.078 | | E(DIHE)=76.523 E(IMPR)=16.722 E(VDW )=105.467 E(ELEC)=311.552 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=6.527 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1866.015 E(kin)=7063.129 temperature=504.053 | | Etotal =-8929.143 grad(E)=35.351 E(BOND)=2196.979 E(ANGL)=1970.853 | | E(DIHE)=1467.101 E(IMPR)=207.489 E(VDW )=267.111 E(ELEC)=-15099.484 | | E(HARM)=0.000 E(CDIH)=16.089 E(NCS )=0.000 E(NOE )=44.717 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1773.341 E(kin)=7022.260 temperature=501.136 | | Etotal =-8795.601 grad(E)=35.430 E(BOND)=2187.873 E(ANGL)=2012.126 | | E(DIHE)=1469.837 E(IMPR)=206.797 E(VDW )=193.930 E(ELEC)=-14920.483 | | E(HARM)=0.000 E(CDIH)=15.909 E(NCS )=0.000 E(NOE )=38.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.064 E(kin)=31.089 temperature=2.219 | | Etotal =54.623 grad(E)=0.185 E(BOND)=27.577 E(ANGL)=19.917 | | E(DIHE)=4.549 E(IMPR)=7.629 E(VDW )=39.653 E(ELEC)=70.853 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=2.946 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1510.413 E(kin)=7013.092 temperature=500.482 | | Etotal =-8523.505 grad(E)=35.489 E(BOND)=2212.369 E(ANGL)=2015.245 | | E(DIHE)=1512.949 E(IMPR)=223.768 E(VDW )=346.232 E(ELEC)=-14883.805 | | E(HARM)=0.000 E(CDIH)=15.541 E(NCS )=0.000 E(NOE )=34.193 | | 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 1650 steps ----------------------- | E(kin)+E(total)=494.413 E(kin)=51.050 temperature=3.643 | | Etotal =489.617 grad(E)=0.629 E(BOND)=69.391 E(ANGL)=49.438 | | E(DIHE)=75.743 E(IMPR)=16.790 E(VDW )=107.511 E(ELEC)=307.112 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=6.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1745.767 E(kin)=6918.925 temperature=493.762 | | Etotal =-8664.692 grad(E)=35.602 E(BOND)=2184.775 E(ANGL)=2063.123 | | E(DIHE)=1471.690 E(IMPR)=222.446 E(VDW )=245.742 E(ELEC)=-14921.789 | | E(HARM)=0.000 E(CDIH)=29.418 E(NCS )=0.000 E(NOE )=39.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.131 E(kin)=6987.814 temperature=498.678 | | Etotal =-8817.945 grad(E)=35.347 E(BOND)=2178.258 E(ANGL)=1999.334 | | E(DIHE)=1472.203 E(IMPR)=213.310 E(VDW )=246.621 E(ELEC)=-14981.627 | | E(HARM)=0.000 E(CDIH)=15.460 E(NCS )=0.000 E(NOE )=38.495 | | 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)=39.064 E(kin)=33.899 temperature=2.419 | | Etotal =57.103 grad(E)=0.140 E(BOND)=26.857 E(ANGL)=32.867 | | E(DIHE)=10.290 E(IMPR)=3.779 E(VDW )=20.271 E(ELEC)=51.579 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=14.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1519.817 E(kin)=7012.349 temperature=500.429 | | Etotal =-8532.165 grad(E)=35.485 E(BOND)=2211.366 E(ANGL)=2014.777 | | E(DIHE)=1511.751 E(IMPR)=223.461 E(VDW )=343.302 E(ELEC)=-14886.682 | | E(HARM)=0.000 E(CDIH)=15.539 E(NCS )=0.000 E(NOE )=34.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=490.120 E(kin)=50.808 temperature=3.626 | | Etotal =485.020 grad(E)=0.621 E(BOND)=68.760 E(ANGL)=49.105 | | E(DIHE)=74.958 E(IMPR)=16.648 E(VDW )=107.303 E(ELEC)=303.142 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=6.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1832.234 E(kin)=7084.950 temperature=505.610 | | Etotal =-8917.184 grad(E)=34.872 E(BOND)=2122.364 E(ANGL)=1985.285 | | E(DIHE)=1478.841 E(IMPR)=222.183 E(VDW )=225.117 E(ELEC)=-14991.776 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=32.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1756.875 E(kin)=7020.083 temperature=500.981 | | Etotal =-8776.958 grad(E)=35.478 E(BOND)=2190.342 E(ANGL)=2001.209 | | E(DIHE)=1482.030 E(IMPR)=220.944 E(VDW )=229.351 E(ELEC)=-14945.406 | | E(HARM)=0.000 E(CDIH)=14.631 E(NCS )=0.000 E(NOE )=29.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.529 E(kin)=36.324 temperature=2.592 | | Etotal =51.427 grad(E)=0.223 E(BOND)=26.753 E(ANGL)=33.075 | | E(DIHE)=7.435 E(IMPR)=4.476 E(VDW )=13.921 E(ELEC)=30.698 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=5.544 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1526.590 E(kin)=7012.570 temperature=500.445 | | Etotal =-8539.159 grad(E)=35.485 E(BOND)=2210.765 E(ANGL)=2014.390 | | E(DIHE)=1510.902 E(IMPR)=223.389 E(VDW )=340.047 E(ELEC)=-14888.360 | | E(HARM)=0.000 E(CDIH)=15.513 E(NCS )=0.000 E(NOE )=34.195 | | 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 1750 steps ----------------------- | E(kin)+E(total)=484.703 E(kin)=50.468 temperature=3.602 | | Etotal =479.856 grad(E)=0.613 E(BOND)=68.011 E(ANGL)=48.772 | | E(DIHE)=74.056 E(IMPR)=16.431 E(VDW )=107.476 E(ELEC)=298.985 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=6.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1780.012 E(kin)=7044.299 temperature=502.709 | | Etotal =-8824.312 grad(E)=34.963 E(BOND)=2131.487 E(ANGL)=2017.058 | | E(DIHE)=1481.847 E(IMPR)=207.546 E(VDW )=138.859 E(ELEC)=-14850.160 | | E(HARM)=0.000 E(CDIH)=23.059 E(NCS )=0.000 E(NOE )=25.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.175 E(kin)=6998.493 temperature=499.440 | | Etotal =-8809.667 grad(E)=35.397 E(BOND)=2182.966 E(ANGL)=1987.568 | | E(DIHE)=1474.629 E(IMPR)=215.297 E(VDW )=152.337 E(ELEC)=-14868.706 | | E(HARM)=0.000 E(CDIH)=16.611 E(NCS )=0.000 E(NOE )=29.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.716 E(kin)=45.343 temperature=3.236 | | Etotal =59.340 grad(E)=0.226 E(BOND)=33.232 E(ANGL)=31.831 | | E(DIHE)=6.523 E(IMPR)=6.890 E(VDW )=25.737 E(ELEC)=79.050 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1534.495 E(kin)=7012.179 temperature=500.417 | | Etotal =-8546.673 grad(E)=35.482 E(BOND)=2209.993 E(ANGL)=2013.645 | | E(DIHE)=1509.894 E(IMPR)=223.164 E(VDW )=334.833 E(ELEC)=-14887.814 | | E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=34.068 | | 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 1800 steps ----------------------- | E(kin)+E(total)=480.260 E(kin)=50.386 temperature=3.596 | | Etotal =475.331 grad(E)=0.606 E(BOND)=67.443 E(ANGL)=48.582 | | E(DIHE)=73.271 E(IMPR)=16.297 E(VDW )=110.454 E(ELEC)=295.115 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=6.865 | | 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 569514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1822.391 E(kin)=7060.621 temperature=503.874 | | Etotal =-8883.012 grad(E)=35.441 E(BOND)=2222.456 E(ANGL)=1936.487 | | E(DIHE)=1470.630 E(IMPR)=217.870 E(VDW )=186.689 E(ELEC)=-14973.726 | | E(HARM)=0.000 E(CDIH)=17.983 E(NCS )=0.000 E(NOE )=38.599 | | 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)=-1775.136 E(kin)=7013.898 temperature=500.539 | | Etotal =-8789.033 grad(E)=35.513 E(BOND)=2199.780 E(ANGL)=1988.247 | | E(DIHE)=1470.121 E(IMPR)=217.789 E(VDW )=193.027 E(ELEC)=-14911.615 | | E(HARM)=0.000 E(CDIH)=17.555 E(NCS )=0.000 E(NOE )=36.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.813 E(kin)=36.076 temperature=2.575 | | Etotal =48.891 grad(E)=0.245 E(BOND)=34.806 E(ANGL)=28.807 | | E(DIHE)=4.779 E(IMPR)=4.465 E(VDW )=36.346 E(ELEC)=54.509 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=8.453 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1540.999 E(kin)=7012.225 temperature=500.420 | | Etotal =-8553.224 grad(E)=35.483 E(BOND)=2209.717 E(ANGL)=2012.958 | | E(DIHE)=1508.819 E(IMPR)=223.019 E(VDW )=331.000 E(ELEC)=-14888.457 | | E(HARM)=0.000 E(CDIH)=15.598 E(NCS )=0.000 E(NOE )=34.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=475.352 E(kin)=50.054 temperature=3.572 | | Etotal =470.577 grad(E)=0.599 E(BOND)=66.792 E(ANGL)=48.330 | | E(DIHE)=72.566 E(IMPR)=16.115 E(VDW )=111.512 E(ELEC)=291.263 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1825.010 E(kin)=7019.532 temperature=500.942 | | Etotal =-8844.542 grad(E)=35.431 E(BOND)=2192.373 E(ANGL)=2017.260 | | E(DIHE)=1483.401 E(IMPR)=207.004 E(VDW )=237.928 E(ELEC)=-15030.232 | | E(HARM)=0.000 E(CDIH)=16.213 E(NCS )=0.000 E(NOE )=31.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.347 E(kin)=7004.602 temperature=499.876 | | Etotal =-8865.949 grad(E)=35.479 E(BOND)=2198.723 E(ANGL)=2009.991 | | E(DIHE)=1475.585 E(IMPR)=217.146 E(VDW )=196.624 E(ELEC)=-15020.290 | | E(HARM)=0.000 E(CDIH)=19.350 E(NCS )=0.000 E(NOE )=36.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.503 E(kin)=38.193 temperature=2.726 | | Etotal =45.472 grad(E)=0.240 E(BOND)=24.400 E(ANGL)=29.984 | | E(DIHE)=5.819 E(IMPR)=4.797 E(VDW )=32.130 E(ELEC)=39.925 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=7.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1549.429 E(kin)=7012.024 temperature=500.406 | | Etotal =-8561.453 grad(E)=35.483 E(BOND)=2209.428 E(ANGL)=2012.880 | | E(DIHE)=1507.945 E(IMPR)=222.864 E(VDW )=327.464 E(ELEC)=-14891.926 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=34.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=471.870 E(kin)=49.793 temperature=3.553 | | Etotal =467.093 grad(E)=0.592 E(BOND)=66.049 E(ANGL)=47.940 | | E(DIHE)=71.808 E(IMPR)=15.949 E(VDW )=112.238 E(ELEC)=288.252 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=6.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1759.955 E(kin)=6932.320 temperature=494.718 | | Etotal =-8692.275 grad(E)=35.952 E(BOND)=2263.148 E(ANGL)=2066.242 | | E(DIHE)=1488.661 E(IMPR)=232.605 E(VDW )=284.422 E(ELEC)=-15081.514 | | E(HARM)=0.000 E(CDIH)=26.220 E(NCS )=0.000 E(NOE )=27.942 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1825.066 E(kin)=6997.165 temperature=499.345 | | Etotal =-8822.231 grad(E)=35.580 E(BOND)=2201.168 E(ANGL)=2038.387 | | E(DIHE)=1483.650 E(IMPR)=212.431 E(VDW )=296.750 E(ELEC)=-15108.398 | | E(HARM)=0.000 E(CDIH)=21.971 E(NCS )=0.000 E(NOE )=31.810 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.358 E(kin)=36.375 temperature=2.596 | | Etotal =48.344 grad(E)=0.284 E(BOND)=30.587 E(ANGL)=30.917 | | E(DIHE)=6.885 E(IMPR)=12.450 E(VDW )=35.061 E(ELEC)=42.444 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=3.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1556.497 E(kin)=7011.643 temperature=500.379 | | Etotal =-8568.140 grad(E)=35.485 E(BOND)=2209.216 E(ANGL)=2013.534 | | E(DIHE)=1507.322 E(IMPR)=222.597 E(VDW )=326.676 E(ELEC)=-14897.477 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=34.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=467.823 E(kin)=49.550 temperature=3.536 | | Etotal =462.969 grad(E)=0.587 E(BOND)=65.394 E(ANGL)=47.750 | | E(DIHE)=70.994 E(IMPR)=15.954 E(VDW )=111.038 E(ELEC)=286.663 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=6.907 | | 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 567501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1744.856 E(kin)=7036.744 temperature=502.170 | | Etotal =-8781.601 grad(E)=35.625 E(BOND)=2195.347 E(ANGL)=2006.784 | | E(DIHE)=1463.240 E(IMPR)=214.694 E(VDW )=177.257 E(ELEC)=-14895.081 | | E(HARM)=0.000 E(CDIH)=18.072 E(NCS )=0.000 E(NOE )=38.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.557 E(kin)=7007.162 temperature=500.059 | | Etotal =-8767.720 grad(E)=35.701 E(BOND)=2213.354 E(ANGL)=2020.567 | | E(DIHE)=1478.616 E(IMPR)=219.715 E(VDW )=170.448 E(ELEC)=-14928.958 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=41.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.652 E(kin)=36.054 temperature=2.573 | | Etotal =38.509 grad(E)=0.200 E(BOND)=29.175 E(ANGL)=32.165 | | E(DIHE)=12.652 E(IMPR)=9.433 E(VDW )=43.291 E(ELEC)=75.415 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=7.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1561.598 E(kin)=7011.531 temperature=500.371 | | Etotal =-8573.129 grad(E)=35.491 E(BOND)=2209.319 E(ANGL)=2013.710 | | E(DIHE)=1506.604 E(IMPR)=222.525 E(VDW )=322.771 E(ELEC)=-14898.264 | | E(HARM)=0.000 E(CDIH)=15.899 E(NCS )=0.000 E(NOE )=34.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=463.047 E(kin)=49.263 temperature=3.516 | | Etotal =458.246 grad(E)=0.581 E(BOND)=64.739 E(ANGL)=47.436 | | E(DIHE)=70.273 E(IMPR)=15.830 E(VDW )=112.530 E(ELEC)=283.350 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=7.013 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4701 SELRPN: 0 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.01474 -0.03236 0.03650 ang. mom. [amu A/ps] : 69492.91520 80336.91064-272799.16500 kin. ener. [Kcal/mol] : 0.72926 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 12421 exclusions, 4287 interactions(1-4) and 8134 GB exclusions NBONDS: found 567246 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)=-605.651 E(kin)=7103.192 temperature=506.912 | | Etotal =-7708.843 grad(E)=35.124 E(BOND)=2151.857 E(ANGL)=2061.661 | | E(DIHE)=2438.733 E(IMPR)=300.571 E(VDW )=177.257 E(ELEC)=-14895.081 | | E(HARM)=0.000 E(CDIH)=18.072 E(NCS )=0.000 E(NOE )=38.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-743.511 E(kin)=6987.819 temperature=498.678 | | Etotal =-7731.330 grad(E)=35.772 E(BOND)=2281.748 E(ANGL)=2059.634 | | E(DIHE)=2308.374 E(IMPR)=269.252 E(VDW )=217.763 E(ELEC)=-14908.001 | | E(HARM)=0.000 E(CDIH)=14.278 E(NCS )=0.000 E(NOE )=25.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-674.733 E(kin)=7023.102 temperature=501.196 | | Etotal =-7697.836 grad(E)=35.883 E(BOND)=2250.926 E(ANGL)=2072.519 | | E(DIHE)=2355.927 E(IMPR)=272.027 E(VDW )=194.374 E(ELEC)=-14898.792 | | E(HARM)=0.000 E(CDIH)=18.407 E(NCS )=0.000 E(NOE )=36.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.518 E(kin)=47.986 temperature=3.424 | | Etotal =75.498 grad(E)=0.284 E(BOND)=47.147 E(ANGL)=35.370 | | E(DIHE)=32.121 E(IMPR)=7.321 E(VDW )=37.825 E(ELEC)=42.724 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=5.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-701.654 E(kin)=7075.667 temperature=504.948 | | Etotal =-7777.321 grad(E)=35.478 E(BOND)=2205.424 E(ANGL)=2013.638 | | E(DIHE)=2319.660 E(IMPR)=242.178 E(VDW )=105.930 E(ELEC)=-14710.240 | | E(HARM)=0.000 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=26.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-747.093 E(kin)=7002.103 temperature=499.698 | | Etotal =-7749.196 grad(E)=35.743 E(BOND)=2249.144 E(ANGL)=2044.608 | | E(DIHE)=2318.303 E(IMPR)=262.095 E(VDW )=225.340 E(ELEC)=-14893.682 | | E(HARM)=0.000 E(CDIH)=18.639 E(NCS )=0.000 E(NOE )=26.358 | | 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)=23.103 E(kin)=42.331 temperature=3.021 | | Etotal =49.026 grad(E)=0.259 E(BOND)=44.160 E(ANGL)=25.868 | | E(DIHE)=11.077 E(IMPR)=10.503 E(VDW )=44.796 E(ELEC)=71.033 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=2.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-710.913 E(kin)=7012.603 temperature=500.447 | | Etotal =-7723.516 grad(E)=35.813 E(BOND)=2250.035 E(ANGL)=2058.564 | | E(DIHE)=2337.115 E(IMPR)=267.061 E(VDW )=209.857 E(ELEC)=-14896.237 | | E(HARM)=0.000 E(CDIH)=18.523 E(NCS )=0.000 E(NOE )=31.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=58.891 E(kin)=46.449 temperature=3.315 | | Etotal =68.639 grad(E)=0.281 E(BOND)=45.687 E(ANGL)=33.983 | | E(DIHE)=30.514 E(IMPR)=10.325 E(VDW )=44.254 E(ELEC)=58.669 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-824.230 E(kin)=6959.329 temperature=496.645 | | Etotal =-7783.559 grad(E)=35.893 E(BOND)=2248.891 E(ANGL)=1992.520 | | E(DIHE)=2318.600 E(IMPR)=234.923 E(VDW )=234.084 E(ELEC)=-14853.290 | | E(HARM)=0.000 E(CDIH)=12.669 E(NCS )=0.000 E(NOE )=28.044 | | 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)=-769.131 E(kin)=7020.212 temperature=500.990 | | Etotal =-7789.343 grad(E)=35.713 E(BOND)=2244.298 E(ANGL)=1998.925 | | E(DIHE)=2314.915 E(IMPR)=243.683 E(VDW )=187.112 E(ELEC)=-14829.364 | | E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=34.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.254 E(kin)=41.989 temperature=2.997 | | Etotal =57.395 grad(E)=0.282 E(BOND)=42.383 E(ANGL)=26.866 | | E(DIHE)=10.242 E(IMPR)=5.586 E(VDW )=46.105 E(ELEC)=73.413 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=6.224 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-730.319 E(kin)=7015.139 temperature=500.628 | | Etotal =-7745.458 grad(E)=35.780 E(BOND)=2248.123 E(ANGL)=2038.684 | | E(DIHE)=2329.715 E(IMPR)=259.268 E(VDW )=202.275 E(ELEC)=-14873.946 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=32.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=60.976 E(kin)=45.154 temperature=3.222 | | Etotal =72.124 grad(E)=0.285 E(BOND)=44.695 E(ANGL)=42.437 | | E(DIHE)=27.663 E(IMPR)=14.245 E(VDW )=46.143 E(ELEC)=71.309 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=6.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-791.142 E(kin)=7009.881 temperature=500.253 | | Etotal =-7801.023 grad(E)=35.927 E(BOND)=2238.838 E(ANGL)=2082.560 | | E(DIHE)=2302.720 E(IMPR)=246.253 E(VDW )=227.171 E(ELEC)=-14948.117 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=30.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-763.252 E(kin)=7003.490 temperature=499.797 | | Etotal =-7766.742 grad(E)=35.745 E(BOND)=2246.553 E(ANGL)=2037.250 | | E(DIHE)=2301.230 E(IMPR)=242.669 E(VDW )=194.377 E(ELEC)=-14831.257 | | E(HARM)=0.000 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=28.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.280 E(kin)=34.540 temperature=2.465 | | Etotal =41.714 grad(E)=0.166 E(BOND)=32.233 E(ANGL)=31.188 | | E(DIHE)=11.184 E(IMPR)=7.143 E(VDW )=33.161 E(ELEC)=32.968 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-738.553 E(kin)=7012.227 temperature=500.420 | | Etotal =-7750.779 grad(E)=35.771 E(BOND)=2247.730 E(ANGL)=2038.326 | | E(DIHE)=2322.594 E(IMPR)=255.118 E(VDW )=200.301 E(ELEC)=-14863.274 | | E(HARM)=0.000 E(CDIH)=16.889 E(NCS )=0.000 E(NOE )=31.536 | | 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 200 steps ----------------------- | E(kin)+E(total)=57.030 E(kin)=43.045 temperature=3.072 | | Etotal =66.493 grad(E)=0.261 E(BOND)=41.933 E(ANGL)=39.928 | | E(DIHE)=27.520 E(IMPR)=14.718 E(VDW )=43.399 E(ELEC)=66.537 | | E(HARM)=0.000 E(CDIH)=4.464 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.00735 0.01982 0.00280 ang. mom. [amu A/ps] : 325073.69924 181624.03317 152613.68002 kin. ener. [Kcal/mol] : 0.12772 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-1005.825 E(kin)=6677.697 temperature=476.547 | | Etotal =-7683.522 grad(E)=35.417 E(BOND)=2194.299 E(ANGL)=2146.099 | | E(DIHE)=2302.720 E(IMPR)=344.754 E(VDW )=227.171 E(ELEC)=-14948.117 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=30.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1337.342 E(kin)=6658.292 temperature=475.162 | | Etotal =-7995.634 grad(E)=35.264 E(BOND)=2133.099 E(ANGL)=1981.248 | | E(DIHE)=2304.378 E(IMPR)=292.292 E(VDW )=157.823 E(ELEC)=-14908.984 | | E(HARM)=0.000 E(CDIH)=16.667 E(NCS )=0.000 E(NOE )=27.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1205.577 E(kin)=6696.717 temperature=477.904 | | Etotal =-7902.294 grad(E)=35.216 E(BOND)=2176.045 E(ANGL)=2003.960 | | E(DIHE)=2292.565 E(IMPR)=297.448 E(VDW )=178.461 E(ELEC)=-14896.237 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=29.810 | | 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 50 steps ----------------------- | E(kin)+E(total)=101.438 E(kin)=44.013 temperature=3.141 | | Etotal =93.441 grad(E)=0.312 E(BOND)=45.849 E(ANGL)=49.879 | | E(DIHE)=4.950 E(IMPR)=12.574 E(VDW )=40.233 E(ELEC)=33.044 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=5.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1367.944 E(kin)=6634.267 temperature=473.448 | | Etotal =-8002.212 grad(E)=35.338 E(BOND)=2136.901 E(ANGL)=1932.121 | | E(DIHE)=2340.306 E(IMPR)=269.474 E(VDW )=198.684 E(ELEC)=-14947.755 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=51.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1386.492 E(kin)=6660.577 temperature=475.325 | | Etotal =-8047.070 grad(E)=34.986 E(BOND)=2152.285 E(ANGL)=1933.720 | | E(DIHE)=2310.368 E(IMPR)=272.345 E(VDW )=166.486 E(ELEC)=-14931.407 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=33.116 | | 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)=15.473 E(kin)=38.699 temperature=2.762 | | Etotal =37.335 grad(E)=0.267 E(BOND)=44.909 E(ANGL)=35.229 | | E(DIHE)=11.008 E(IMPR)=7.861 E(VDW )=17.458 E(ELEC)=31.541 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=7.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1296.035 E(kin)=6678.647 temperature=476.615 | | Etotal =-7974.682 grad(E)=35.101 E(BOND)=2164.165 E(ANGL)=1968.840 | | E(DIHE)=2301.466 E(IMPR)=284.896 E(VDW )=172.474 E(ELEC)=-14913.822 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=31.463 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.961 E(kin)=45.210 temperature=3.226 | | Etotal =101.501 grad(E)=0.312 E(BOND)=46.911 E(ANGL)=55.659 | | E(DIHE)=12.332 E(IMPR)=16.356 E(VDW )=31.585 E(ELEC)=36.778 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1499.307 E(kin)=6616.151 temperature=472.155 | | Etotal =-8115.457 grad(E)=35.294 E(BOND)=2167.066 E(ANGL)=2009.912 | | E(DIHE)=2318.629 E(IMPR)=300.081 E(VDW )=205.876 E(ELEC)=-15161.065 | | E(HARM)=0.000 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=31.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1416.137 E(kin)=6671.392 temperature=476.097 | | Etotal =-8087.530 grad(E)=34.941 E(BOND)=2151.062 E(ANGL)=1979.201 | | E(DIHE)=2300.369 E(IMPR)=283.577 E(VDW )=215.920 E(ELEC)=-15069.170 | | E(HARM)=0.000 E(CDIH)=16.198 E(NCS )=0.000 E(NOE )=35.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.300 E(kin)=36.829 temperature=2.628 | | Etotal =59.021 grad(E)=0.211 E(BOND)=40.130 E(ANGL)=32.929 | | E(DIHE)=14.213 E(IMPR)=9.957 E(VDW )=25.978 E(ELEC)=77.249 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=5.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1336.069 E(kin)=6676.229 temperature=476.442 | | Etotal =-8012.298 grad(E)=35.048 E(BOND)=2159.797 E(ANGL)=1972.294 | | E(DIHE)=2301.101 E(IMPR)=284.456 E(VDW )=186.956 E(ELEC)=-14965.605 | | E(HARM)=0.000 E(CDIH)=15.956 E(NCS )=0.000 E(NOE )=32.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.989 E(kin)=42.737 temperature=3.050 | | Etotal =104.208 grad(E)=0.293 E(BOND)=45.189 E(ANGL)=49.503 | | E(DIHE)=13.000 E(IMPR)=14.552 E(VDW )=36.187 E(ELEC)=90.850 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=6.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1532.173 E(kin)=6751.858 temperature=481.839 | | Etotal =-8284.032 grad(E)=34.819 E(BOND)=2148.197 E(ANGL)=1932.340 | | E(DIHE)=2295.873 E(IMPR)=279.775 E(VDW )=290.861 E(ELEC)=-15294.559 | | E(HARM)=0.000 E(CDIH)=28.263 E(NCS )=0.000 E(NOE )=35.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1520.794 E(kin)=6662.682 temperature=475.475 | | Etotal =-8183.477 grad(E)=34.803 E(BOND)=2141.849 E(ANGL)=1981.081 | | E(DIHE)=2297.647 E(IMPR)=292.558 E(VDW )=302.282 E(ELEC)=-15245.553 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=30.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.834 E(kin)=43.893 temperature=3.132 | | Etotal =44.720 grad(E)=0.241 E(BOND)=40.624 E(ANGL)=27.591 | | E(DIHE)=7.716 E(IMPR)=5.036 E(VDW )=44.019 E(ELEC)=44.723 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1382.250 E(kin)=6672.842 temperature=476.200 | | Etotal =-8055.093 grad(E)=34.986 E(BOND)=2155.310 E(ANGL)=1974.491 | | E(DIHE)=2300.237 E(IMPR)=286.482 E(VDW )=215.787 E(ELEC)=-15035.592 | | E(HARM)=0.000 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=32.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.699 E(kin)=43.427 temperature=3.099 | | Etotal =118.906 grad(E)=0.300 E(BOND)=44.772 E(ANGL)=45.196 | | E(DIHE)=11.994 E(IMPR)=13.322 E(VDW )=62.931 E(ELEC)=146.236 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=5.952 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : -0.01414 -0.00172 0.01686 ang. mom. [amu A/ps] :-109183.25510 111001.93193 48897.92981 kin. ener. [Kcal/mol] : 0.13682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-1883.897 E(kin)=6273.864 temperature=447.728 | | Etotal =-8157.761 grad(E)=34.398 E(BOND)=2105.768 E(ANGL)=1989.129 | | E(DIHE)=2295.873 E(IMPR)=391.685 E(VDW )=290.861 E(ELEC)=-15294.559 | | E(HARM)=0.000 E(CDIH)=28.263 E(NCS )=0.000 E(NOE )=35.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2151.064 E(kin)=6323.917 temperature=451.300 | | Etotal =-8474.980 grad(E)=33.919 E(BOND)=2066.073 E(ANGL)=1847.415 | | E(DIHE)=2298.123 E(IMPR)=321.919 E(VDW )=260.959 E(ELEC)=-15335.617 | | E(HARM)=0.000 E(CDIH)=16.375 E(NCS )=0.000 E(NOE )=49.773 | | 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)=-2043.488 E(kin)=6339.765 temperature=452.431 | | Etotal =-8383.253 grad(E)=33.746 E(BOND)=2077.996 E(ANGL)=1884.423 | | E(DIHE)=2298.666 E(IMPR)=341.395 E(VDW )=304.749 E(ELEC)=-15340.884 | | E(HARM)=0.000 E(CDIH)=17.135 E(NCS )=0.000 E(NOE )=33.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.098 E(kin)=38.679 temperature=2.760 | | Etotal =68.670 grad(E)=0.255 E(BOND)=58.696 E(ANGL)=39.825 | | E(DIHE)=7.121 E(IMPR)=18.507 E(VDW )=29.968 E(ELEC)=39.818 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=8.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2190.712 E(kin)=6275.985 temperature=447.879 | | Etotal =-8466.697 grad(E)=33.880 E(BOND)=2096.700 E(ANGL)=1829.838 | | E(DIHE)=2297.755 E(IMPR)=319.507 E(VDW )=219.839 E(ELEC)=-15269.406 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=27.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2174.212 E(kin)=6308.468 temperature=450.197 | | Etotal =-8482.680 grad(E)=33.635 E(BOND)=2074.622 E(ANGL)=1870.895 | | E(DIHE)=2297.636 E(IMPR)=322.847 E(VDW )=236.547 E(ELEC)=-15334.017 | | E(HARM)=0.000 E(CDIH)=14.641 E(NCS )=0.000 E(NOE )=34.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.055 E(kin)=42.071 temperature=3.002 | | Etotal =54.563 grad(E)=0.272 E(BOND)=54.465 E(ANGL)=36.499 | | E(DIHE)=8.891 E(IMPR)=7.570 E(VDW )=25.571 E(ELEC)=51.364 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2108.850 E(kin)=6324.116 temperature=451.314 | | Etotal =-8432.966 grad(E)=33.690 E(BOND)=2076.309 E(ANGL)=1877.659 | | E(DIHE)=2298.151 E(IMPR)=332.121 E(VDW )=270.648 E(ELEC)=-15337.450 | | E(HARM)=0.000 E(CDIH)=15.888 E(NCS )=0.000 E(NOE )=33.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.332 E(kin)=43.335 temperature=3.093 | | Etotal =79.485 grad(E)=0.269 E(BOND)=56.645 E(ANGL)=38.792 | | E(DIHE)=8.071 E(IMPR)=16.909 E(VDW )=44.032 E(ELEC)=46.084 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=7.295 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2281.721 E(kin)=6277.597 temperature=447.994 | | Etotal =-8559.318 grad(E)=33.598 E(BOND)=2074.437 E(ANGL)=1807.114 | | E(DIHE)=2298.135 E(IMPR)=328.738 E(VDW )=267.428 E(ELEC)=-15387.906 | | E(HARM)=0.000 E(CDIH)=21.226 E(NCS )=0.000 E(NOE )=31.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.536 E(kin)=6317.945 temperature=450.873 | | Etotal =-8525.481 grad(E)=33.552 E(BOND)=2061.921 E(ANGL)=1837.549 | | E(DIHE)=2291.894 E(IMPR)=320.084 E(VDW )=246.171 E(ELEC)=-15326.212 | | E(HARM)=0.000 E(CDIH)=14.771 E(NCS )=0.000 E(NOE )=28.341 | | 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)=43.377 E(kin)=50.710 temperature=3.619 | | Etotal =69.781 grad(E)=0.365 E(BOND)=60.286 E(ANGL)=40.718 | | E(DIHE)=10.105 E(IMPR)=10.580 E(VDW )=27.097 E(ELEC)=61.184 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2141.745 E(kin)=6322.059 temperature=451.167 | | Etotal =-8463.804 grad(E)=33.644 E(BOND)=2071.513 E(ANGL)=1864.289 | | E(DIHE)=2296.065 E(IMPR)=328.109 E(VDW )=262.489 E(ELEC)=-15333.704 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=31.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.092 E(kin)=46.017 temperature=3.284 | | Etotal =87.960 grad(E)=0.312 E(BOND)=58.280 E(ANGL)=43.742 | | E(DIHE)=9.283 E(IMPR)=16.128 E(VDW )=40.871 E(ELEC)=51.882 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2207.679 E(kin)=6360.536 temperature=453.913 | | Etotal =-8568.215 grad(E)=33.369 E(BOND)=2128.680 E(ANGL)=1822.766 | | E(DIHE)=2288.153 E(IMPR)=320.693 E(VDW )=430.034 E(ELEC)=-15600.971 | | E(HARM)=0.000 E(CDIH)=14.633 E(NCS )=0.000 E(NOE )=27.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.266 E(kin)=6297.422 temperature=449.409 | | Etotal =-8558.688 grad(E)=33.513 E(BOND)=2060.995 E(ANGL)=1854.985 | | E(DIHE)=2277.974 E(IMPR)=318.048 E(VDW )=315.698 E(ELEC)=-15435.111 | | E(HARM)=0.000 E(CDIH)=16.496 E(NCS )=0.000 E(NOE )=32.226 | | 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)=27.451 E(kin)=50.514 temperature=3.605 | | Etotal =59.145 grad(E)=0.442 E(BOND)=55.859 E(ANGL)=52.963 | | E(DIHE)=9.475 E(IMPR)=11.826 E(VDW )=63.408 E(ELEC)=80.935 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2171.625 E(kin)=6315.900 temperature=450.728 | | Etotal =-8487.525 grad(E)=33.611 E(BOND)=2068.884 E(ANGL)=1861.963 | | E(DIHE)=2291.542 E(IMPR)=325.593 E(VDW )=275.791 E(ELEC)=-15359.056 | | E(HARM)=0.000 E(CDIH)=15.761 E(NCS )=0.000 E(NOE )=31.996 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.204 E(kin)=48.372 temperature=3.452 | | Etotal =91.462 grad(E)=0.353 E(BOND)=57.864 E(ANGL)=46.395 | | E(DIHE)=12.183 E(IMPR)=15.780 E(VDW )=52.809 E(ELEC)=74.730 | | E(HARM)=0.000 E(CDIH)=4.652 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.04563 0.07470 0.00086 ang. mom. [amu A/ps] :-114017.41902 270857.89791 -40227.26824 kin. ener. [Kcal/mol] : 2.15231 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-2470.559 E(kin)=5953.724 temperature=424.881 | | Etotal =-8424.283 grad(E)=32.998 E(BOND)=2086.816 E(ANGL)=1880.285 | | E(DIHE)=2288.153 E(IMPR)=448.970 E(VDW )=430.034 E(ELEC)=-15600.971 | | E(HARM)=0.000 E(CDIH)=14.633 E(NCS )=0.000 E(NOE )=27.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2919.813 E(kin)=5967.389 temperature=425.856 | | Etotal =-8887.202 grad(E)=32.705 E(BOND)=2006.336 E(ANGL)=1732.776 | | E(DIHE)=2275.840 E(IMPR)=326.486 E(VDW )=331.980 E(ELEC)=-15613.487 | | E(HARM)=0.000 E(CDIH)=16.648 E(NCS )=0.000 E(NOE )=36.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2747.281 E(kin)=6011.079 temperature=428.974 | | Etotal =-8758.361 grad(E)=32.791 E(BOND)=1993.970 E(ANGL)=1760.471 | | E(DIHE)=2286.242 E(IMPR)=360.146 E(VDW )=368.281 E(ELEC)=-15577.552 | | E(HARM)=0.000 E(CDIH)=15.674 E(NCS )=0.000 E(NOE )=34.407 | | 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)=131.342 E(kin)=53.839 temperature=3.842 | | Etotal =112.646 grad(E)=0.301 E(BOND)=49.570 E(ANGL)=53.424 | | E(DIHE)=7.741 E(IMPR)=25.729 E(VDW )=29.745 E(ELEC)=33.458 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2951.255 E(kin)=5946.046 temperature=424.333 | | Etotal =-8897.300 grad(E)=32.853 E(BOND)=2012.412 E(ANGL)=1765.262 | | E(DIHE)=2301.025 E(IMPR)=326.507 E(VDW )=360.837 E(ELEC)=-15710.762 | | E(HARM)=0.000 E(CDIH)=13.344 E(NCS )=0.000 E(NOE )=34.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2956.429 E(kin)=5959.226 temperature=425.274 | | Etotal =-8915.655 grad(E)=32.543 E(BOND)=1971.610 E(ANGL)=1712.014 | | E(DIHE)=2285.575 E(IMPR)=347.092 E(VDW )=332.846 E(ELEC)=-15606.149 | | E(HARM)=0.000 E(CDIH)=15.296 E(NCS )=0.000 E(NOE )=26.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.176 E(kin)=33.666 temperature=2.403 | | Etotal =32.718 grad(E)=0.207 E(BOND)=41.018 E(ANGL)=32.091 | | E(DIHE)=8.625 E(IMPR)=16.292 E(VDW )=13.027 E(ELEC)=42.608 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2851.855 E(kin)=5985.153 temperature=427.124 | | Etotal =-8837.008 grad(E)=32.667 E(BOND)=1982.790 E(ANGL)=1736.242 | | E(DIHE)=2285.909 E(IMPR)=353.619 E(VDW )=350.564 E(ELEC)=-15591.851 | | E(HARM)=0.000 E(CDIH)=15.485 E(NCS )=0.000 E(NOE )=30.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.328 E(kin)=51.848 temperature=3.700 | | Etotal =114.303 grad(E)=0.286 E(BOND)=46.849 E(ANGL)=50.289 | | E(DIHE)=8.202 E(IMPR)=22.501 E(VDW )=29.002 E(ELEC)=40.889 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=6.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3048.064 E(kin)=5979.598 temperature=426.728 | | Etotal =-9027.662 grad(E)=32.084 E(BOND)=1946.353 E(ANGL)=1692.643 | | E(DIHE)=2284.836 E(IMPR)=353.825 E(VDW )=269.998 E(ELEC)=-15635.895 | | E(HARM)=0.000 E(CDIH)=18.708 E(NCS )=0.000 E(NOE )=41.871 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3008.433 E(kin)=5967.390 temperature=425.856 | | Etotal =-8975.823 grad(E)=32.439 E(BOND)=1967.474 E(ANGL)=1701.954 | | E(DIHE)=2291.873 E(IMPR)=342.285 E(VDW )=321.266 E(ELEC)=-15652.731 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=37.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.104 E(kin)=41.549 temperature=2.965 | | Etotal =43.080 grad(E)=0.208 E(BOND)=45.032 E(ANGL)=42.676 | | E(DIHE)=5.449 E(IMPR)=11.076 E(VDW )=33.432 E(ELEC)=30.594 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=6.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2904.048 E(kin)=5979.232 temperature=426.702 | | Etotal =-8883.280 grad(E)=32.591 E(BOND)=1977.685 E(ANGL)=1724.813 | | E(DIHE)=2287.897 E(IMPR)=349.841 E(VDW )=340.798 E(ELEC)=-15612.144 | | E(HARM)=0.000 E(CDIH)=15.078 E(NCS )=0.000 E(NOE )=32.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.063 E(kin)=49.373 temperature=3.523 | | Etotal =116.666 grad(E)=0.284 E(BOND)=46.811 E(ANGL)=50.540 | | E(DIHE)=7.915 E(IMPR)=20.174 E(VDW )=33.527 E(ELEC)=47.437 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=7.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2988.711 E(kin)=5963.739 temperature=425.596 | | Etotal =-8952.450 grad(E)=32.257 E(BOND)=1931.026 E(ANGL)=1722.458 | | E(DIHE)=2301.429 E(IMPR)=311.578 E(VDW )=283.149 E(ELEC)=-15550.457 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=31.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3049.765 E(kin)=5947.603 temperature=424.444 | | Etotal =-8997.368 grad(E)=32.348 E(BOND)=1956.860 E(ANGL)=1710.724 | | E(DIHE)=2300.453 E(IMPR)=323.252 E(VDW )=276.729 E(ELEC)=-15608.453 | | E(HARM)=0.000 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=29.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.240 E(kin)=36.479 temperature=2.603 | | Etotal =51.044 grad(E)=0.161 E(BOND)=45.934 E(ANGL)=27.669 | | E(DIHE)=7.859 E(IMPR)=12.166 E(VDW )=16.156 E(ELEC)=52.149 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=4.456 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2940.477 E(kin)=5971.324 temperature=426.137 | | Etotal =-8911.802 grad(E)=32.530 E(BOND)=1972.479 E(ANGL)=1721.291 | | E(DIHE)=2291.036 E(IMPR)=343.194 E(VDW )=324.781 E(ELEC)=-15611.221 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=31.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.452 E(kin)=48.462 temperature=3.458 | | Etotal =115.326 grad(E)=0.279 E(BOND)=47.458 E(ANGL)=46.307 | | E(DIHE)=9.591 E(IMPR)=21.790 E(VDW )=40.963 E(ELEC)=48.684 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=7.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : -0.01171 -0.04776 0.00306 ang. mom. [amu A/ps] : 88363.53294-193334.68994 144559.29275 kin. ener. [Kcal/mol] : 0.68197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-3131.758 E(kin)=5677.973 temperature=405.203 | | Etotal =-8809.730 grad(E)=32.006 E(BOND)=1894.703 E(ANGL)=1776.869 | | E(DIHE)=2301.429 E(IMPR)=436.209 E(VDW )=283.149 E(ELEC)=-15550.457 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=31.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3683.680 E(kin)=5635.836 temperature=402.196 | | Etotal =-9319.517 grad(E)=31.087 E(BOND)=1799.062 E(ANGL)=1591.314 | | E(DIHE)=2293.711 E(IMPR)=361.994 E(VDW )=295.401 E(ELEC)=-15721.940 | | E(HARM)=0.000 E(CDIH)=14.511 E(NCS )=0.000 E(NOE )=46.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3461.136 E(kin)=5672.010 temperature=404.777 | | Etotal =-9133.146 grad(E)=31.288 E(BOND)=1892.797 E(ANGL)=1623.881 | | E(DIHE)=2290.248 E(IMPR)=361.737 E(VDW )=283.785 E(ELEC)=-15634.519 | | E(HARM)=0.000 E(CDIH)=13.822 E(NCS )=0.000 E(NOE )=35.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.386 E(kin)=41.754 temperature=2.980 | | Etotal =144.451 grad(E)=0.300 E(BOND)=44.675 E(ANGL)=48.606 | | E(DIHE)=8.830 E(IMPR)=23.315 E(VDW )=16.775 E(ELEC)=83.888 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3785.848 E(kin)=5612.862 temperature=400.556 | | Etotal =-9398.711 grad(E)=30.669 E(BOND)=1809.671 E(ANGL)=1565.751 | | E(DIHE)=2279.185 E(IMPR)=327.103 E(VDW )=361.619 E(ELEC)=-15800.195 | | E(HARM)=0.000 E(CDIH)=13.860 E(NCS )=0.000 E(NOE )=44.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3726.942 E(kin)=5616.396 temperature=400.808 | | Etotal =-9343.338 grad(E)=30.959 E(BOND)=1874.029 E(ANGL)=1580.361 | | E(DIHE)=2294.345 E(IMPR)=335.821 E(VDW )=317.316 E(ELEC)=-15797.718 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=41.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.284 E(kin)=44.808 temperature=3.198 | | Etotal =73.417 grad(E)=0.341 E(BOND)=45.643 E(ANGL)=22.682 | | E(DIHE)=6.947 E(IMPR)=15.207 E(VDW )=24.268 E(ELEC)=73.733 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=2.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3594.039 E(kin)=5644.203 temperature=402.793 | | Etotal =-9238.242 grad(E)=31.124 E(BOND)=1883.413 E(ANGL)=1602.121 | | E(DIHE)=2292.296 E(IMPR)=348.779 E(VDW )=300.551 E(ELEC)=-15716.119 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=38.180 | | 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)=180.406 E(kin)=51.466 temperature=3.673 | | Etotal =155.478 grad(E)=0.361 E(BOND)=46.127 E(ANGL)=43.727 | | E(DIHE)=8.204 E(IMPR)=23.566 E(VDW )=26.763 E(ELEC)=113.558 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3781.081 E(kin)=5604.013 temperature=399.925 | | Etotal =-9385.094 grad(E)=30.932 E(BOND)=1849.074 E(ANGL)=1562.512 | | E(DIHE)=2314.722 E(IMPR)=336.186 E(VDW )=410.694 E(ELEC)=-15908.954 | | E(HARM)=0.000 E(CDIH)=14.451 E(NCS )=0.000 E(NOE )=36.221 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3742.952 E(kin)=5604.875 temperature=399.986 | | Etotal =-9347.827 grad(E)=30.985 E(BOND)=1870.509 E(ANGL)=1571.814 | | E(DIHE)=2298.515 E(IMPR)=343.779 E(VDW )=385.926 E(ELEC)=-15867.949 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=35.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.245 E(kin)=42.183 temperature=3.010 | | Etotal =49.824 grad(E)=0.253 E(BOND)=45.773 E(ANGL)=27.593 | | E(DIHE)=8.884 E(IMPR)=13.424 E(VDW )=23.144 E(ELEC)=56.493 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=5.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3643.677 E(kin)=5631.094 temperature=401.857 | | Etotal =-9274.771 grad(E)=31.078 E(BOND)=1879.112 E(ANGL)=1592.019 | | E(DIHE)=2294.369 E(IMPR)=347.112 E(VDW )=329.009 E(ELEC)=-15766.729 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=37.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.231 E(kin)=51.987 temperature=3.710 | | Etotal =140.042 grad(E)=0.335 E(BOND)=46.409 E(ANGL)=41.624 | | E(DIHE)=8.932 E(IMPR)=20.877 E(VDW )=47.706 E(ELEC)=121.587 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=5.152 | | 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 566444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3933.885 E(kin)=5612.718 temperature=400.546 | | Etotal =-9546.604 grad(E)=30.303 E(BOND)=1812.103 E(ANGL)=1593.252 | | E(DIHE)=2295.925 E(IMPR)=332.073 E(VDW )=323.267 E(ELEC)=-15954.867 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=41.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3858.305 E(kin)=5623.492 temperature=401.315 | | Etotal =-9481.797 grad(E)=30.812 E(BOND)=1851.067 E(ANGL)=1593.327 | | E(DIHE)=2305.699 E(IMPR)=321.137 E(VDW )=412.929 E(ELEC)=-16012.798 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=33.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.873 E(kin)=35.937 temperature=2.565 | | Etotal =53.683 grad(E)=0.290 E(BOND)=47.627 E(ANGL)=35.832 | | E(DIHE)=8.148 E(IMPR)=9.100 E(VDW )=37.811 E(ELEC)=42.437 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=5.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3697.334 E(kin)=5629.193 temperature=401.721 | | Etotal =-9326.527 grad(E)=31.011 E(BOND)=1872.100 E(ANGL)=1592.346 | | E(DIHE)=2297.202 E(IMPR)=340.619 E(VDW )=349.989 E(ELEC)=-15828.246 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=36.520 | | 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 200 steps ----------------------- | E(kin)+E(total)=171.247 E(kin)=48.587 temperature=3.467 | | Etotal =153.185 grad(E)=0.344 E(BOND)=48.269 E(ANGL)=40.258 | | E(DIHE)=10.025 E(IMPR)=21.774 E(VDW )=58.179 E(ELEC)=151.298 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=5.402 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.00734 -0.05206 0.06313 ang. mom. [amu A/ps] : 23723.10807-161837.21174 -77032.42409 kin. ener. [Kcal/mol] : 1.89604 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-4159.563 E(kin)=5237.870 temperature=373.795 | | Etotal =-9397.433 grad(E)=30.177 E(BOND)=1778.557 E(ANGL)=1643.138 | | E(DIHE)=2295.925 E(IMPR)=464.903 E(VDW )=323.267 E(ELEC)=-15954.867 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=41.321 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4524.656 E(kin)=5290.437 temperature=377.546 | | Etotal =-9815.093 grad(E)=30.035 E(BOND)=1771.651 E(ANGL)=1494.299 | | E(DIHE)=2295.391 E(IMPR)=347.736 E(VDW )=404.968 E(ELEC)=-16173.926 | | E(HARM)=0.000 E(CDIH)=15.826 E(NCS )=0.000 E(NOE )=28.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4360.475 E(kin)=5301.367 temperature=378.326 | | Etotal =-9661.842 grad(E)=30.128 E(BOND)=1803.393 E(ANGL)=1540.108 | | E(DIHE)=2304.396 E(IMPR)=373.184 E(VDW )=394.698 E(ELEC)=-16124.417 | | E(HARM)=0.000 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=32.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.105 E(kin)=38.091 temperature=2.718 | | Etotal =116.984 grad(E)=0.325 E(BOND)=39.847 E(ANGL)=39.923 | | E(DIHE)=5.135 E(IMPR)=24.964 E(VDW )=30.335 E(ELEC)=78.045 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=4.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4612.801 E(kin)=5219.171 temperature=372.461 | | Etotal =-9831.972 grad(E)=29.894 E(BOND)=1729.132 E(ANGL)=1469.190 | | E(DIHE)=2325.199 E(IMPR)=353.016 E(VDW )=403.580 E(ELEC)=-16159.793 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=41.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4588.386 E(kin)=5263.845 temperature=375.649 | | Etotal =-9852.230 grad(E)=29.805 E(BOND)=1768.657 E(ANGL)=1484.240 | | E(DIHE)=2307.502 E(IMPR)=336.202 E(VDW )=403.652 E(ELEC)=-16201.180 | | E(HARM)=0.000 E(CDIH)=12.701 E(NCS )=0.000 E(NOE )=35.995 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.301 E(kin)=37.429 temperature=2.671 | | Etotal =35.950 grad(E)=0.275 E(BOND)=37.765 E(ANGL)=28.211 | | E(DIHE)=11.824 E(IMPR)=7.820 E(VDW )=18.084 E(ELEC)=26.204 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=5.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4474.430 E(kin)=5282.606 temperature=376.988 | | Etotal =-9757.036 grad(E)=29.966 E(BOND)=1786.025 E(ANGL)=1512.174 | | E(DIHE)=2305.949 E(IMPR)=354.693 E(VDW )=399.175 E(ELEC)=-16162.799 | | E(HARM)=0.000 E(CDIH)=13.299 E(NCS )=0.000 E(NOE )=34.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.266 E(kin)=42.165 temperature=3.009 | | Etotal =128.650 grad(E)=0.341 E(BOND)=42.528 E(ANGL)=44.443 | | E(DIHE)=9.247 E(IMPR)=26.155 E(VDW )=25.371 E(ELEC)=69.728 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4648.556 E(kin)=5285.561 temperature=377.199 | | Etotal =-9934.117 grad(E)=29.961 E(BOND)=1721.797 E(ANGL)=1503.564 | | E(DIHE)=2290.479 E(IMPR)=357.179 E(VDW )=370.795 E(ELEC)=-16223.953 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=36.499 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4613.464 E(kin)=5261.662 temperature=375.493 | | Etotal =-9875.126 grad(E)=29.740 E(BOND)=1771.943 E(ANGL)=1489.536 | | E(DIHE)=2302.748 E(IMPR)=336.519 E(VDW )=385.835 E(ELEC)=-16209.131 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=34.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.580 E(kin)=43.971 temperature=3.138 | | Etotal =57.827 grad(E)=0.424 E(BOND)=40.467 E(ANGL)=30.323 | | E(DIHE)=13.101 E(IMPR)=15.935 E(VDW )=16.961 E(ELEC)=31.968 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4520.775 E(kin)=5275.625 temperature=376.489 | | Etotal =-9796.399 grad(E)=29.891 E(BOND)=1781.331 E(ANGL)=1504.628 | | E(DIHE)=2304.882 E(IMPR)=348.635 E(VDW )=394.728 E(ELEC)=-16178.243 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=34.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.564 E(kin)=43.900 temperature=3.133 | | Etotal =123.481 grad(E)=0.386 E(BOND)=42.375 E(ANGL)=41.679 | | E(DIHE)=10.793 E(IMPR)=24.781 E(VDW )=23.760 E(ELEC)=63.710 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=4.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4650.766 E(kin)=5191.764 temperature=370.505 | | Etotal =-9842.531 grad(E)=30.566 E(BOND)=1774.608 E(ANGL)=1535.080 | | E(DIHE)=2283.264 E(IMPR)=307.751 E(VDW )=455.226 E(ELEC)=-16268.732 | | E(HARM)=0.000 E(CDIH)=27.476 E(NCS )=0.000 E(NOE )=42.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4652.176 E(kin)=5254.111 temperature=374.954 | | Etotal =-9906.287 grad(E)=29.687 E(BOND)=1766.625 E(ANGL)=1498.341 | | E(DIHE)=2290.124 E(IMPR)=325.773 E(VDW )=402.251 E(ELEC)=-16235.146 | | E(HARM)=0.000 E(CDIH)=11.838 E(NCS )=0.000 E(NOE )=33.907 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.983 E(kin)=39.430 temperature=2.814 | | Etotal =44.872 grad(E)=0.436 E(BOND)=35.616 E(ANGL)=31.706 | | E(DIHE)=6.021 E(IMPR)=15.832 E(VDW )=21.577 E(ELEC)=29.284 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4553.625 E(kin)=5270.246 temperature=376.106 | | Etotal =-9823.871 grad(E)=29.840 E(BOND)=1777.655 E(ANGL)=1503.057 | | E(DIHE)=2301.192 E(IMPR)=342.919 E(VDW )=396.609 E(ELEC)=-16192.468 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=34.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.808 E(kin)=43.828 temperature=3.128 | | Etotal =119.177 grad(E)=0.409 E(BOND)=41.285 E(ANGL)=39.517 | | E(DIHE)=11.716 E(IMPR)=24.925 E(VDW )=23.461 E(ELEC)=62.175 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=4.879 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.02111 0.02976 0.03689 ang. mom. [amu A/ps] : -4001.19799 -34566.70635 -7512.84619 kin. ener. [Kcal/mol] : 0.75619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-4706.173 E(kin)=4994.358 temperature=356.417 | | Etotal =-9700.531 grad(E)=30.591 E(BOND)=1743.454 E(ANGL)=1585.134 | | E(DIHE)=2283.264 E(IMPR)=430.852 E(VDW )=455.226 E(ELEC)=-16268.732 | | E(HARM)=0.000 E(CDIH)=27.476 E(NCS )=0.000 E(NOE )=42.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5214.074 E(kin)=4935.789 temperature=352.237 | | Etotal =-10149.863 grad(E)=29.779 E(BOND)=1675.759 E(ANGL)=1445.068 | | E(DIHE)=2299.559 E(IMPR)=330.416 E(VDW )=435.791 E(ELEC)=-16386.482 | | E(HARM)=0.000 E(CDIH)=16.277 E(NCS )=0.000 E(NOE )=33.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5052.066 E(kin)=4965.856 temperature=354.383 | | Etotal =-10017.923 grad(E)=29.769 E(BOND)=1727.857 E(ANGL)=1470.952 | | E(DIHE)=2292.461 E(IMPR)=347.087 E(VDW )=424.854 E(ELEC)=-16322.805 | | E(HARM)=0.000 E(CDIH)=13.794 E(NCS )=0.000 E(NOE )=27.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.812 E(kin)=50.799 temperature=3.625 | | Etotal =119.888 grad(E)=0.317 E(BOND)=35.412 E(ANGL)=36.538 | | E(DIHE)=8.491 E(IMPR)=21.233 E(VDW )=22.202 E(ELEC)=56.880 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5405.766 E(kin)=4934.124 temperature=352.119 | | Etotal =-10339.890 grad(E)=29.127 E(BOND)=1650.110 E(ANGL)=1378.275 | | E(DIHE)=2286.248 E(IMPR)=315.127 E(VDW )=473.072 E(ELEC)=-16489.941 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=39.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5349.943 E(kin)=4927.265 temperature=351.629 | | Etotal =-10277.208 grad(E)=29.361 E(BOND)=1703.337 E(ANGL)=1382.612 | | E(DIHE)=2286.518 E(IMPR)=327.881 E(VDW )=442.440 E(ELEC)=-16467.671 | | E(HARM)=0.000 E(CDIH)=11.457 E(NCS )=0.000 E(NOE )=36.219 | | 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)=63.177 E(kin)=31.952 temperature=2.280 | | Etotal =57.308 grad(E)=0.247 E(BOND)=36.814 E(ANGL)=21.392 | | E(DIHE)=6.177 E(IMPR)=12.014 E(VDW )=18.367 E(ELEC)=42.838 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5201.005 E(kin)=4946.561 temperature=353.006 | | Etotal =-10147.565 grad(E)=29.565 E(BOND)=1715.597 E(ANGL)=1426.782 | | E(DIHE)=2289.490 E(IMPR)=337.484 E(VDW )=433.647 E(ELEC)=-16395.238 | | E(HARM)=0.000 E(CDIH)=12.626 E(NCS )=0.000 E(NOE )=32.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.949 E(kin)=46.616 temperature=3.327 | | Etotal =160.112 grad(E)=0.350 E(BOND)=38.144 E(ANGL)=53.360 | | E(DIHE)=7.998 E(IMPR)=19.744 E(VDW )=22.191 E(ELEC)=88.214 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=7.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5447.012 E(kin)=4932.837 temperature=352.027 | | Etotal =-10379.849 grad(E)=28.993 E(BOND)=1663.051 E(ANGL)=1380.026 | | E(DIHE)=2300.573 E(IMPR)=306.861 E(VDW )=506.275 E(ELEC)=-16586.636 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=39.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5444.850 E(kin)=4909.046 temperature=350.329 | | Etotal =-10353.896 grad(E)=29.255 E(BOND)=1698.237 E(ANGL)=1377.107 | | E(DIHE)=2294.612 E(IMPR)=324.645 E(VDW )=460.385 E(ELEC)=-16554.990 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=35.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.278 E(kin)=27.051 temperature=1.930 | | Etotal =30.733 grad(E)=0.184 E(BOND)=33.641 E(ANGL)=21.494 | | E(DIHE)=4.945 E(IMPR)=10.064 E(VDW )=20.008 E(ELEC)=25.475 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=4.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5282.287 E(kin)=4934.056 temperature=352.114 | | Etotal =-10216.342 grad(E)=29.462 E(BOND)=1709.810 E(ANGL)=1410.224 | | E(DIHE)=2291.197 E(IMPR)=333.204 E(VDW )=442.560 E(ELEC)=-16448.488 | | E(HARM)=0.000 E(CDIH)=11.929 E(NCS )=0.000 E(NOE )=33.223 | | 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 150 steps ----------------------- | E(kin)+E(total)=192.784 E(kin)=44.782 temperature=3.196 | | Etotal =163.908 grad(E)=0.338 E(BOND)=37.606 E(ANGL)=50.996 | | E(DIHE)=7.525 E(IMPR)=18.173 E(VDW )=24.912 E(ELEC)=105.240 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5606.047 E(kin)=4942.995 temperature=352.752 | | Etotal =-10549.042 grad(E)=28.658 E(BOND)=1624.714 E(ANGL)=1425.986 | | E(DIHE)=2274.857 E(IMPR)=307.865 E(VDW )=521.091 E(ELEC)=-16755.610 | | E(HARM)=0.000 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=39.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5535.909 E(kin)=4924.087 temperature=351.402 | | Etotal =-10459.996 grad(E)=29.098 E(BOND)=1686.444 E(ANGL)=1397.685 | | E(DIHE)=2287.772 E(IMPR)=310.770 E(VDW )=477.574 E(ELEC)=-16669.005 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=36.629 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.877 E(kin)=36.478 temperature=2.603 | | Etotal =66.376 grad(E)=0.273 E(BOND)=37.321 E(ANGL)=20.939 | | E(DIHE)=7.355 E(IMPR)=6.306 E(VDW )=34.824 E(ELEC)=35.942 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=3.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5345.692 E(kin)=4931.563 temperature=351.936 | | Etotal =-10277.256 grad(E)=29.371 E(BOND)=1703.969 E(ANGL)=1407.089 | | E(DIHE)=2290.341 E(IMPR)=327.596 E(VDW )=451.313 E(ELEC)=-16503.618 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=34.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.142 E(kin)=43.074 temperature=3.074 | | Etotal =179.951 grad(E)=0.359 E(BOND)=38.874 E(ANGL)=45.711 | | E(DIHE)=7.628 E(IMPR)=18.762 E(VDW )=31.599 E(ELEC)=133.219 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=6.203 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : -0.08015 0.03822 -0.04251 ang. mom. [amu A/ps] :-115278.77059 -25182.84040-196912.97187 kin. ener. [Kcal/mol] : 2.72227 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-5897.870 E(kin)=4509.501 temperature=321.816 | | Etotal =-10407.371 grad(E)=28.736 E(BOND)=1596.074 E(ANGL)=1473.152 | | E(DIHE)=2274.857 E(IMPR)=431.011 E(VDW )=521.091 E(ELEC)=-16755.610 | | E(HARM)=0.000 E(CDIH)=12.524 E(NCS )=0.000 E(NOE )=39.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6147.712 E(kin)=4539.579 temperature=323.962 | | Etotal =-10687.291 grad(E)=28.386 E(BOND)=1592.960 E(ANGL)=1347.962 | | E(DIHE)=2293.232 E(IMPR)=297.907 E(VDW )=438.748 E(ELEC)=-16710.845 | | E(HARM)=0.000 E(CDIH)=15.694 E(NCS )=0.000 E(NOE )=37.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6046.473 E(kin)=4585.805 temperature=327.261 | | Etotal =-10632.277 grad(E)=28.224 E(BOND)=1609.704 E(ANGL)=1364.861 | | E(DIHE)=2289.663 E(IMPR)=328.542 E(VDW )=497.382 E(ELEC)=-16773.097 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=37.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.840 E(kin)=38.581 temperature=2.753 | | Etotal =79.041 grad(E)=0.265 E(BOND)=35.015 E(ANGL)=34.141 | | E(DIHE)=6.932 E(IMPR)=28.587 E(VDW )=26.719 E(ELEC)=26.169 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=2.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6230.339 E(kin)=4540.780 temperature=324.048 | | Etotal =-10771.119 grad(E)=27.823 E(BOND)=1535.526 E(ANGL)=1334.856 | | E(DIHE)=2286.597 E(IMPR)=302.322 E(VDW )=507.460 E(ELEC)=-16783.614 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=37.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6222.563 E(kin)=4563.167 temperature=325.646 | | Etotal =-10785.729 grad(E)=27.935 E(BOND)=1588.670 E(ANGL)=1310.538 | | E(DIHE)=2288.997 E(IMPR)=303.635 E(VDW )=469.788 E(ELEC)=-16793.771 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=36.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.240 E(kin)=46.342 temperature=3.307 | | Etotal =59.867 grad(E)=0.199 E(BOND)=25.836 E(ANGL)=30.641 | | E(DIHE)=5.633 E(IMPR)=7.874 E(VDW )=36.904 E(ELEC)=61.664 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=3.875 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6134.518 E(kin)=4574.486 temperature=326.453 | | Etotal =-10709.003 grad(E)=28.079 E(BOND)=1599.187 E(ANGL)=1337.700 | | E(DIHE)=2289.330 E(IMPR)=316.089 E(VDW )=483.585 E(ELEC)=-16783.434 | | E(HARM)=0.000 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=36.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.785 E(kin)=44.115 temperature=3.148 | | Etotal =103.936 grad(E)=0.275 E(BOND)=32.517 E(ANGL)=42.309 | | E(DIHE)=6.325 E(IMPR)=24.386 E(VDW )=35.047 E(ELEC)=48.482 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6280.064 E(kin)=4558.864 temperature=325.339 | | Etotal =-10838.928 grad(E)=27.833 E(BOND)=1572.522 E(ANGL)=1356.654 | | E(DIHE)=2292.942 E(IMPR)=298.618 E(VDW )=495.321 E(ELEC)=-16895.019 | | E(HARM)=0.000 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=29.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6259.632 E(kin)=4560.924 temperature=325.486 | | Etotal =-10820.556 grad(E)=27.919 E(BOND)=1596.915 E(ANGL)=1308.747 | | E(DIHE)=2297.065 E(IMPR)=294.072 E(VDW )=521.199 E(ELEC)=-16880.963 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=32.642 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.381 E(kin)=30.079 temperature=2.147 | | Etotal =42.711 grad(E)=0.116 E(BOND)=24.132 E(ANGL)=29.776 | | E(DIHE)=6.684 E(IMPR)=9.905 E(VDW )=23.520 E(ELEC)=41.256 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6176.222 E(kin)=4569.965 temperature=326.131 | | Etotal =-10746.188 grad(E)=28.026 E(BOND)=1598.429 E(ANGL)=1328.049 | | E(DIHE)=2291.909 E(IMPR)=308.750 E(VDW )=496.123 E(ELEC)=-16815.944 | | E(HARM)=0.000 E(CDIH)=10.994 E(NCS )=0.000 E(NOE )=35.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.573 E(kin)=40.496 temperature=2.890 | | Etotal =102.836 grad(E)=0.246 E(BOND)=30.003 E(ANGL)=40.929 | | E(DIHE)=7.407 E(IMPR)=23.171 E(VDW )=36.300 E(ELEC)=65.178 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=3.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6317.314 E(kin)=4534.366 temperature=323.590 | | Etotal =-10851.679 grad(E)=27.898 E(BOND)=1578.374 E(ANGL)=1357.163 | | E(DIHE)=2291.125 E(IMPR)=263.459 E(VDW )=551.257 E(ELEC)=-16940.276 | | E(HARM)=0.000 E(CDIH)=9.771 E(NCS )=0.000 E(NOE )=37.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6296.663 E(kin)=4558.297 temperature=325.298 | | Etotal =-10854.960 grad(E)=27.842 E(BOND)=1579.290 E(ANGL)=1330.934 | | E(DIHE)=2295.165 E(IMPR)=290.267 E(VDW )=536.252 E(ELEC)=-16931.092 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=33.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.760 E(kin)=25.909 temperature=1.849 | | Etotal =28.639 grad(E)=0.138 E(BOND)=22.708 E(ANGL)=22.445 | | E(DIHE)=5.728 E(IMPR)=12.976 E(VDW )=28.727 E(ELEC)=39.422 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=9.561 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6206.333 E(kin)=4567.048 temperature=325.923 | | Etotal =-10773.381 grad(E)=27.980 E(BOND)=1593.645 E(ANGL)=1328.770 | | E(DIHE)=2292.723 E(IMPR)=304.129 E(VDW )=506.155 E(ELEC)=-16844.731 | | E(HARM)=0.000 E(CDIH)=10.948 E(NCS )=0.000 E(NOE )=34.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.362 E(kin)=37.726 temperature=2.692 | | Etotal =101.759 grad(E)=0.238 E(BOND)=29.542 E(ANGL)=37.201 | | E(DIHE)=7.165 E(IMPR)=22.557 E(VDW )=38.684 E(ELEC)=77.850 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=5.924 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : -0.02493 -0.00325 0.00287 ang. mom. [amu A/ps] :-213705.84033 -36168.68301 41502.13973 kin. ener. [Kcal/mol] : 0.17985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-6479.028 E(kin)=4255.154 temperature=303.665 | | Etotal =-10734.182 grad(E)=28.046 E(BOND)=1550.031 E(ANGL)=1400.227 | | E(DIHE)=2291.125 E(IMPR)=366.235 E(VDW )=551.257 E(ELEC)=-16940.276 | | E(HARM)=0.000 E(CDIH)=9.771 E(NCS )=0.000 E(NOE )=37.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6968.177 E(kin)=4256.009 temperature=303.726 | | Etotal =-11224.187 grad(E)=27.110 E(BOND)=1541.691 E(ANGL)=1247.303 | | E(DIHE)=2302.449 E(IMPR)=278.821 E(VDW )=523.571 E(ELEC)=-17169.322 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=38.150 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6766.011 E(kin)=4264.279 temperature=304.316 | | Etotal =-11030.290 grad(E)=27.217 E(BOND)=1555.492 E(ANGL)=1273.297 | | E(DIHE)=2295.233 E(IMPR)=291.525 E(VDW )=520.004 E(ELEC)=-17012.492 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=35.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.937 E(kin)=31.771 temperature=2.267 | | Etotal =141.589 grad(E)=0.336 E(BOND)=25.912 E(ANGL)=38.480 | | E(DIHE)=4.146 E(IMPR)=14.419 E(VDW )=25.750 E(ELEC)=73.741 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=4.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7090.296 E(kin)=4256.132 temperature=303.734 | | Etotal =-11346.428 grad(E)=26.599 E(BOND)=1507.713 E(ANGL)=1200.398 | | E(DIHE)=2294.491 E(IMPR)=266.192 E(VDW )=633.085 E(ELEC)=-17294.173 | | E(HARM)=0.000 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=32.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7041.750 E(kin)=4218.399 temperature=301.042 | | Etotal =-11260.149 grad(E)=26.776 E(BOND)=1528.101 E(ANGL)=1208.871 | | E(DIHE)=2296.245 E(IMPR)=277.364 E(VDW )=613.629 E(ELEC)=-17229.932 | | E(HARM)=0.000 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=36.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.207 E(kin)=31.305 temperature=2.234 | | Etotal =33.976 grad(E)=0.196 E(BOND)=24.262 E(ANGL)=20.522 | | E(DIHE)=6.722 E(IMPR)=12.278 E(VDW )=39.402 E(ELEC)=44.371 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=5.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6903.880 E(kin)=4241.339 temperature=302.679 | | Etotal =-11145.219 grad(E)=26.997 E(BOND)=1541.796 E(ANGL)=1241.084 | | E(DIHE)=2295.739 E(IMPR)=284.445 E(VDW )=566.817 E(ELEC)=-17121.212 | | E(HARM)=0.000 E(CDIH)=10.155 E(NCS )=0.000 E(NOE )=35.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.131 E(kin)=38.999 temperature=2.783 | | Etotal =154.304 grad(E)=0.353 E(BOND)=28.594 E(ANGL)=44.594 | | E(DIHE)=5.607 E(IMPR)=15.148 E(VDW )=57.439 E(ELEC)=124.593 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7141.041 E(kin)=4185.176 temperature=298.671 | | Etotal =-11326.217 grad(E)=26.765 E(BOND)=1516.411 E(ANGL)=1207.455 | | E(DIHE)=2304.885 E(IMPR)=289.476 E(VDW )=695.983 E(ELEC)=-17380.932 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=29.981 | | 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)=-7136.497 E(kin)=4207.951 temperature=300.296 | | Etotal =-11344.447 grad(E)=26.675 E(BOND)=1521.479 E(ANGL)=1207.332 | | E(DIHE)=2297.246 E(IMPR)=268.818 E(VDW )=654.126 E(ELEC)=-17336.083 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=31.181 | | 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)=25.768 E(kin)=37.396 temperature=2.669 | | Etotal =40.771 grad(E)=0.182 E(BOND)=24.560 E(ANGL)=21.881 | | E(DIHE)=5.219 E(IMPR)=11.419 E(VDW )=16.877 E(ELEC)=30.476 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=3.692 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6981.419 E(kin)=4230.209 temperature=301.884 | | Etotal =-11211.629 grad(E)=26.889 E(BOND)=1535.024 E(ANGL)=1229.833 | | E(DIHE)=2296.241 E(IMPR)=279.236 E(VDW )=595.920 E(ELEC)=-17192.836 | | E(HARM)=0.000 E(CDIH)=10.588 E(NCS )=0.000 E(NOE )=34.365 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.458 E(kin)=41.567 temperature=2.966 | | Etotal =158.895 grad(E)=0.342 E(BOND)=28.946 E(ANGL)=41.695 | | E(DIHE)=5.527 E(IMPR)=15.833 E(VDW )=63.154 E(ELEC)=144.632 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=4.977 | | 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 589362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7112.987 E(kin)=4218.143 temperature=301.023 | | Etotal =-11331.129 grad(E)=26.623 E(BOND)=1492.615 E(ANGL)=1219.481 | | E(DIHE)=2296.460 E(IMPR)=278.860 E(VDW )=701.237 E(ELEC)=-17368.294 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=40.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7116.275 E(kin)=4201.551 temperature=299.839 | | Etotal =-11317.826 grad(E)=26.686 E(BOND)=1523.832 E(ANGL)=1232.224 | | E(DIHE)=2310.703 E(IMPR)=270.111 E(VDW )=695.790 E(ELEC)=-17396.190 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=34.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.099 E(kin)=32.435 temperature=2.315 | | Etotal =32.833 grad(E)=0.218 E(BOND)=21.282 E(ANGL)=27.999 | | E(DIHE)=5.918 E(IMPR)=10.481 E(VDW )=22.821 E(ELEC)=21.294 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7015.133 E(kin)=4223.045 temperature=301.373 | | Etotal =-11238.178 grad(E)=26.839 E(BOND)=1532.226 E(ANGL)=1230.431 | | E(DIHE)=2299.857 E(IMPR)=276.955 E(VDW )=620.887 E(ELEC)=-17243.674 | | E(HARM)=0.000 E(CDIH)=10.677 E(NCS )=0.000 E(NOE )=34.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.839 E(kin)=41.387 temperature=2.954 | | Etotal =146.013 grad(E)=0.328 E(BOND)=27.661 E(ANGL)=38.742 | | E(DIHE)=8.419 E(IMPR)=15.202 E(VDW )=70.651 E(ELEC)=153.479 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=4.588 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.00213 -0.00321 0.04470 ang. mom. [amu A/ps] : -56836.53206-213983.35414 -34253.10181 kin. ener. [Kcal/mol] : 0.56529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-7396.493 E(kin)=3835.161 temperature=273.692 | | Etotal =-11231.654 grad(E)=26.880 E(BOND)=1466.815 E(ANGL)=1261.183 | | E(DIHE)=2296.460 E(IMPR)=362.433 E(VDW )=701.237 E(ELEC)=-17368.294 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=40.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7823.994 E(kin)=3853.543 temperature=275.004 | | Etotal =-11677.538 grad(E)=26.171 E(BOND)=1413.814 E(ANGL)=1134.204 | | E(DIHE)=2312.198 E(IMPR)=269.429 E(VDW )=630.948 E(ELEC)=-17478.106 | | E(HARM)=0.000 E(CDIH)=8.626 E(NCS )=0.000 E(NOE )=31.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7643.322 E(kin)=3906.164 temperature=278.759 | | Etotal =-11549.486 grad(E)=26.445 E(BOND)=1472.580 E(ANGL)=1159.097 | | E(DIHE)=2314.208 E(IMPR)=275.707 E(VDW )=636.888 E(ELEC)=-17450.216 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=33.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.717 E(kin)=33.835 temperature=2.415 | | Etotal =129.429 grad(E)=0.300 E(BOND)=33.812 E(ANGL)=35.355 | | E(DIHE)=4.338 E(IMPR)=23.927 E(VDW )=35.331 E(ELEC)=47.544 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=2.411 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7899.972 E(kin)=3867.331 temperature=275.988 | | Etotal =-11767.304 grad(E)=25.969 E(BOND)=1446.738 E(ANGL)=1147.487 | | E(DIHE)=2304.994 E(IMPR)=249.022 E(VDW )=685.971 E(ELEC)=-17647.909 | | E(HARM)=0.000 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=32.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7858.970 E(kin)=3862.828 temperature=275.667 | | Etotal =-11721.799 grad(E)=26.086 E(BOND)=1450.670 E(ANGL)=1121.246 | | E(DIHE)=2309.405 E(IMPR)=258.638 E(VDW )=634.679 E(ELEC)=-17539.673 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=32.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.791 E(kin)=23.009 temperature=1.642 | | Etotal =31.072 grad(E)=0.183 E(BOND)=27.347 E(ANGL)=19.163 | | E(DIHE)=5.722 E(IMPR)=8.408 E(VDW )=45.369 E(ELEC)=66.703 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=1.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7751.146 E(kin)=3884.496 temperature=277.213 | | Etotal =-11635.642 grad(E)=26.266 E(BOND)=1461.625 E(ANGL)=1140.171 | | E(DIHE)=2311.807 E(IMPR)=267.173 E(VDW )=635.784 E(ELEC)=-17494.944 | | E(HARM)=0.000 E(CDIH)=9.930 E(NCS )=0.000 E(NOE )=32.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.484 E(kin)=36.147 temperature=2.580 | | Etotal =127.600 grad(E)=0.306 E(BOND)=32.643 E(ANGL)=34.158 | | E(DIHE)=5.617 E(IMPR)=19.861 E(VDW )=40.676 E(ELEC)=73.182 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=2.032 | | 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 592386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7986.424 E(kin)=3859.055 temperature=275.397 | | Etotal =-11845.479 grad(E)=25.843 E(BOND)=1479.020 E(ANGL)=1147.723 | | E(DIHE)=2297.225 E(IMPR)=241.789 E(VDW )=726.064 E(ELEC)=-17787.117 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=37.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7949.252 E(kin)=3864.539 temperature=275.789 | | Etotal =-11813.791 grad(E)=25.915 E(BOND)=1449.119 E(ANGL)=1114.561 | | E(DIHE)=2294.875 E(IMPR)=253.125 E(VDW )=721.651 E(ELEC)=-17694.753 | | E(HARM)=0.000 E(CDIH)=12.185 E(NCS )=0.000 E(NOE )=35.445 | | 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)=27.966 E(kin)=28.931 temperature=2.065 | | Etotal =36.550 grad(E)=0.217 E(BOND)=18.886 E(ANGL)=20.041 | | E(DIHE)=4.248 E(IMPR)=9.723 E(VDW )=33.993 E(ELEC)=66.464 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=2.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7817.181 E(kin)=3877.844 temperature=276.738 | | Etotal =-11695.025 grad(E)=26.149 E(BOND)=1457.456 E(ANGL)=1131.634 | | E(DIHE)=2306.163 E(IMPR)=262.490 E(VDW )=664.406 E(ELEC)=-17561.547 | | E(HARM)=0.000 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=33.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.884 E(kin)=35.194 temperature=2.512 | | Etotal =135.471 grad(E)=0.325 E(BOND)=29.394 E(ANGL)=32.519 | | E(DIHE)=9.526 E(IMPR)=18.394 E(VDW )=55.917 E(ELEC)=117.961 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=2.595 | | 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 593710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8018.206 E(kin)=3887.367 temperature=277.418 | | Etotal =-11905.573 grad(E)=25.701 E(BOND)=1428.421 E(ANGL)=1140.959 | | E(DIHE)=2287.463 E(IMPR)=240.490 E(VDW )=693.323 E(ELEC)=-17738.749 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=31.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7997.973 E(kin)=3857.930 temperature=275.317 | | Etotal =-11855.903 grad(E)=25.831 E(BOND)=1443.293 E(ANGL)=1125.804 | | E(DIHE)=2287.318 E(IMPR)=258.705 E(VDW )=677.019 E(ELEC)=-17693.574 | | E(HARM)=0.000 E(CDIH)=11.938 E(NCS )=0.000 E(NOE )=33.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.674 E(kin)=25.724 temperature=1.836 | | Etotal =29.278 grad(E)=0.197 E(BOND)=25.976 E(ANGL)=17.941 | | E(DIHE)=6.374 E(IMPR)=9.176 E(VDW )=15.850 E(ELEC)=40.423 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=4.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7862.379 E(kin)=3872.866 temperature=276.383 | | Etotal =-11735.245 grad(E)=26.069 E(BOND)=1453.915 E(ANGL)=1130.177 | | E(DIHE)=2301.452 E(IMPR)=261.544 E(VDW )=667.559 E(ELEC)=-17594.554 | | E(HARM)=0.000 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=33.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.734 E(kin)=34.187 temperature=2.440 | | Etotal =137.228 grad(E)=0.328 E(BOND)=29.229 E(ANGL)=29.664 | | E(DIHE)=12.034 E(IMPR)=16.658 E(VDW )=49.373 E(ELEC)=118.798 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.04054 0.02499 -0.00219 ang. mom. [amu A/ps] : -41588.48536 -26410.66687 -11944.34958 kin. ener. [Kcal/mol] : 0.63833 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-8321.928 E(kin)=3490.573 temperature=249.101 | | Etotal =-11812.502 grad(E)=26.150 E(BOND)=1404.824 E(ANGL)=1182.341 | | E(DIHE)=2287.463 E(IMPR)=315.777 E(VDW )=693.323 E(ELEC)=-17738.749 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=31.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8737.401 E(kin)=3524.339 temperature=251.511 | | Etotal =-12261.740 grad(E)=24.958 E(BOND)=1374.522 E(ANGL)=1072.055 | | E(DIHE)=2290.831 E(IMPR)=241.219 E(VDW )=714.303 E(ELEC)=-18002.626 | | E(HARM)=0.000 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=36.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8573.851 E(kin)=3554.626 temperature=253.672 | | Etotal =-12128.477 grad(E)=25.033 E(BOND)=1380.024 E(ANGL)=1055.016 | | E(DIHE)=2293.679 E(IMPR)=264.212 E(VDW )=659.437 E(ELEC)=-17826.954 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=35.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.877 E(kin)=36.679 temperature=2.618 | | Etotal =106.824 grad(E)=0.346 E(BOND)=20.922 E(ANGL)=30.666 | | E(DIHE)=3.672 E(IMPR)=13.187 E(VDW )=26.148 E(ELEC)=72.826 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8872.466 E(kin)=3511.750 temperature=250.612 | | Etotal =-12384.216 grad(E)=24.384 E(BOND)=1363.039 E(ANGL)=1017.187 | | E(DIHE)=2280.204 E(IMPR)=253.747 E(VDW )=811.550 E(ELEC)=-18151.959 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=30.823 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8805.585 E(kin)=3518.571 temperature=251.099 | | Etotal =-12324.156 grad(E)=24.641 E(BOND)=1367.284 E(ANGL)=1032.302 | | E(DIHE)=2288.837 E(IMPR)=256.797 E(VDW )=783.268 E(ELEC)=-18100.690 | | E(HARM)=0.000 E(CDIH)=9.928 E(NCS )=0.000 E(NOE )=38.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.613 E(kin)=23.471 temperature=1.675 | | Etotal =38.216 grad(E)=0.199 E(BOND)=17.568 E(ANGL)=16.970 | | E(DIHE)=3.857 E(IMPR)=10.431 E(VDW )=34.807 E(ELEC)=47.375 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=5.169 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8689.718 E(kin)=3536.599 temperature=252.386 | | Etotal =-12226.317 grad(E)=24.837 E(BOND)=1373.654 E(ANGL)=1043.659 | | E(DIHE)=2291.258 E(IMPR)=260.504 E(VDW )=721.353 E(ELEC)=-17963.822 | | E(HARM)=0.000 E(CDIH)=10.240 E(NCS )=0.000 E(NOE )=36.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.016 E(kin)=35.681 temperature=2.546 | | Etotal =126.525 grad(E)=0.344 E(BOND)=20.341 E(ANGL)=27.261 | | E(DIHE)=4.477 E(IMPR)=12.454 E(VDW )=69.146 E(ELEC)=150.023 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=4.916 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8874.888 E(kin)=3460.722 temperature=246.971 | | Etotal =-12335.610 grad(E)=24.599 E(BOND)=1349.265 E(ANGL)=1016.492 | | E(DIHE)=2299.237 E(IMPR)=245.012 E(VDW )=799.765 E(ELEC)=-18095.639 | | E(HARM)=0.000 E(CDIH)=13.717 E(NCS )=0.000 E(NOE )=36.541 | | 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)=-8882.893 E(kin)=3502.474 temperature=249.950 | | Etotal =-12385.367 grad(E)=24.483 E(BOND)=1356.374 E(ANGL)=1013.579 | | E(DIHE)=2288.478 E(IMPR)=247.296 E(VDW )=778.480 E(ELEC)=-18116.609 | | E(HARM)=0.000 E(CDIH)=12.082 E(NCS )=0.000 E(NOE )=34.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.269 E(kin)=23.563 temperature=1.682 | | Etotal =24.378 grad(E)=0.137 E(BOND)=21.269 E(ANGL)=15.402 | | E(DIHE)=6.759 E(IMPR)=9.195 E(VDW )=13.384 E(ELEC)=20.067 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=2.154 | | 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)=-8754.110 E(kin)=3525.224 temperature=251.574 | | Etotal =-12279.333 grad(E)=24.719 E(BOND)=1367.894 E(ANGL)=1033.632 | | E(DIHE)=2290.331 E(IMPR)=256.101 E(VDW )=740.395 E(ELEC)=-18014.751 | | E(HARM)=0.000 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=36.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.162 E(kin)=35.952 temperature=2.566 | | Etotal =128.421 grad(E)=0.336 E(BOND)=22.203 E(ANGL)=27.850 | | E(DIHE)=5.505 E(IMPR)=13.052 E(VDW )=63.027 E(ELEC)=142.570 | | E(HARM)=0.000 E(CDIH)=1.989 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 | ------------------------------------------------------------------------------- NBONDS: found 599302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8910.519 E(kin)=3506.493 temperature=250.237 | | Etotal =-12417.012 grad(E)=24.603 E(BOND)=1364.464 E(ANGL)=1017.474 | | E(DIHE)=2305.764 E(IMPR)=246.862 E(VDW )=801.102 E(ELEC)=-18199.447 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=39.357 | | 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)=-8892.107 E(kin)=3509.266 temperature=250.435 | | Etotal =-12401.373 grad(E)=24.469 E(BOND)=1358.923 E(ANGL)=1016.468 | | E(DIHE)=2299.051 E(IMPR)=250.512 E(VDW )=834.815 E(ELEC)=-18206.786 | | E(HARM)=0.000 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=34.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.499 E(kin)=26.313 temperature=1.878 | | Etotal =35.086 grad(E)=0.292 E(BOND)=17.012 E(ANGL)=17.328 | | E(DIHE)=6.824 E(IMPR)=9.004 E(VDW )=11.478 E(ELEC)=38.741 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8788.609 E(kin)=3521.234 temperature=251.289 | | Etotal =-12309.843 grad(E)=24.656 E(BOND)=1365.651 E(ANGL)=1029.341 | | E(DIHE)=2292.511 E(IMPR)=254.704 E(VDW )=764.000 E(ELEC)=-18062.760 | | E(HARM)=0.000 E(CDIH)=10.832 E(NCS )=0.000 E(NOE )=35.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.639 E(kin)=34.500 temperature=2.462 | | Etotal =124.376 grad(E)=0.343 E(BOND)=21.382 E(ANGL)=26.683 | | E(DIHE)=6.973 E(IMPR)=12.405 E(VDW )=68.438 E(ELEC)=150.115 | | E(HARM)=0.000 E(CDIH)=2.419 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : -0.02747 0.01598 -0.00051 ang. mom. [amu A/ps] : -35075.14518 97137.18796 126498.51166 kin. ener. [Kcal/mol] : 0.28385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-9209.771 E(kin)=3117.483 temperature=222.476 | | Etotal =-12327.253 grad(E)=25.294 E(BOND)=1340.962 E(ANGL)=1055.538 | | E(DIHE)=2305.764 E(IMPR)=322.059 E(VDW )=801.102 E(ELEC)=-18199.447 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=39.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9579.258 E(kin)=3158.558 temperature=225.407 | | Etotal =-12737.816 grad(E)=24.623 E(BOND)=1302.371 E(ANGL)=970.790 | | E(DIHE)=2289.992 E(IMPR)=235.615 E(VDW )=791.087 E(ELEC)=-18376.236 | | E(HARM)=0.000 E(CDIH)=10.219 E(NCS )=0.000 E(NOE )=38.345 | | 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)=-9423.790 E(kin)=3199.358 temperature=228.319 | | Etotal =-12623.148 grad(E)=24.493 E(BOND)=1318.405 E(ANGL)=962.880 | | E(DIHE)=2302.398 E(IMPR)=252.531 E(VDW )=803.905 E(ELEC)=-18309.497 | | E(HARM)=0.000 E(CDIH)=10.253 E(NCS )=0.000 E(NOE )=35.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.937 E(kin)=32.971 temperature=2.353 | | Etotal =114.838 grad(E)=0.320 E(BOND)=27.697 E(ANGL)=23.979 | | E(DIHE)=6.822 E(IMPR)=16.288 E(VDW )=11.115 E(ELEC)=56.634 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=3.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9676.298 E(kin)=3153.024 temperature=225.012 | | Etotal =-12829.322 grad(E)=23.961 E(BOND)=1277.344 E(ANGL)=942.389 | | E(DIHE)=2300.509 E(IMPR)=231.954 E(VDW )=831.963 E(ELEC)=-18458.958 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=32.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9631.635 E(kin)=3163.402 temperature=225.753 | | Etotal =-12795.037 grad(E)=24.173 E(BOND)=1293.125 E(ANGL)=944.041 | | E(DIHE)=2293.467 E(IMPR)=233.460 E(VDW )=817.294 E(ELEC)=-18420.537 | | E(HARM)=0.000 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=33.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.064 E(kin)=21.572 temperature=1.539 | | Etotal =31.223 grad(E)=0.201 E(BOND)=20.317 E(ANGL)=20.154 | | E(DIHE)=6.367 E(IMPR)=7.212 E(VDW )=19.773 E(ELEC)=44.336 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=1.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9527.712 E(kin)=3181.380 temperature=227.036 | | Etotal =-12709.093 grad(E)=24.333 E(BOND)=1305.765 E(ANGL)=953.461 | | E(DIHE)=2297.933 E(IMPR)=242.995 E(VDW )=810.600 E(ELEC)=-18365.017 | | E(HARM)=0.000 E(CDIH)=10.227 E(NCS )=0.000 E(NOE )=34.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.092 E(kin)=33.158 temperature=2.366 | | Etotal =120.282 grad(E)=0.312 E(BOND)=27.381 E(ANGL)=24.069 | | E(DIHE)=7.968 E(IMPR)=15.798 E(VDW )=17.380 E(ELEC)=75.293 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=2.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9663.250 E(kin)=3164.549 temperature=225.835 | | Etotal =-12827.799 grad(E)=23.995 E(BOND)=1299.279 E(ANGL)=923.578 | | E(DIHE)=2291.306 E(IMPR)=232.551 E(VDW )=881.584 E(ELEC)=-18505.615 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=38.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9659.766 E(kin)=3151.921 temperature=224.933 | | Etotal =-12811.687 grad(E)=24.126 E(BOND)=1289.100 E(ANGL)=942.634 | | E(DIHE)=2290.483 E(IMPR)=234.954 E(VDW )=876.704 E(ELEC)=-18489.546 | | E(HARM)=0.000 E(CDIH)=10.039 E(NCS )=0.000 E(NOE )=33.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.092 E(kin)=21.355 temperature=1.524 | | Etotal =22.248 grad(E)=0.193 E(BOND)=26.833 E(ANGL)=16.316 | | E(DIHE)=4.493 E(IMPR)=10.050 E(VDW )=16.224 E(ELEC)=24.392 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=3.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9571.730 E(kin)=3171.560 temperature=226.335 | | Etotal =-12743.291 grad(E)=24.264 E(BOND)=1300.210 E(ANGL)=949.852 | | E(DIHE)=2295.450 E(IMPR)=240.315 E(VDW )=832.634 E(ELEC)=-18406.527 | | E(HARM)=0.000 E(CDIH)=10.164 E(NCS )=0.000 E(NOE )=34.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.241 E(kin)=32.830 temperature=2.343 | | Etotal =110.223 grad(E)=0.294 E(BOND)=28.311 E(ANGL)=22.383 | | E(DIHE)=7.835 E(IMPR)=14.643 E(VDW )=35.499 E(ELEC)=86.161 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=3.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9676.200 E(kin)=3142.395 temperature=224.254 | | Etotal =-12818.595 grad(E)=24.243 E(BOND)=1308.113 E(ANGL)=981.949 | | E(DIHE)=2285.259 E(IMPR)=230.764 E(VDW )=916.173 E(ELEC)=-18592.761 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=42.981 | | 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)=-9694.616 E(kin)=3154.022 temperature=225.083 | | Etotal =-12848.638 grad(E)=23.999 E(BOND)=1282.751 E(ANGL)=957.537 | | E(DIHE)=2286.275 E(IMPR)=237.408 E(VDW )=895.568 E(ELEC)=-18554.026 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=35.195 | | 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)=16.873 E(kin)=19.894 temperature=1.420 | | Etotal =23.414 grad(E)=0.155 E(BOND)=22.039 E(ANGL)=16.653 | | E(DIHE)=4.848 E(IMPR)=9.544 E(VDW )=22.868 E(ELEC)=48.519 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=3.231 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9602.452 E(kin)=3167.176 temperature=226.022 | | Etotal =-12769.627 grad(E)=24.198 E(BOND)=1295.845 E(ANGL)=951.773 | | E(DIHE)=2293.156 E(IMPR)=239.588 E(VDW )=848.368 E(ELEC)=-18443.402 | | E(HARM)=0.000 E(CDIH)=10.287 E(NCS )=0.000 E(NOE )=34.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.438 E(kin)=31.064 temperature=2.217 | | Etotal =106.442 grad(E)=0.290 E(BOND)=27.924 E(ANGL)=21.358 | | E(DIHE)=8.228 E(IMPR)=13.608 E(VDW )=42.644 E(ELEC)=101.171 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.115 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : -0.00298 -0.01309 -0.00072 ang. mom. [amu A/ps] : 5137.18939 133129.80311 -73273.77601 kin. ener. [Kcal/mol] : 0.05076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-9991.315 E(kin)=2794.264 temperature=199.410 | | Etotal =-12785.578 grad(E)=24.419 E(BOND)=1287.284 E(ANGL)=1018.927 | | E(DIHE)=2285.259 E(IMPR)=247.631 E(VDW )=916.173 E(ELEC)=-18592.761 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=42.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10440.993 E(kin)=2825.271 temperature=201.622 | | Etotal =-13266.263 grad(E)=22.724 E(BOND)=1229.304 E(ANGL)=830.356 | | E(DIHE)=2279.136 E(IMPR)=228.220 E(VDW )=829.052 E(ELEC)=-18708.617 | | E(HARM)=0.000 E(CDIH)=10.212 E(NCS )=0.000 E(NOE )=36.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10277.541 E(kin)=2857.425 temperature=203.917 | | Etotal =-13134.966 grad(E)=23.114 E(BOND)=1215.097 E(ANGL)=898.086 | | E(DIHE)=2281.035 E(IMPR)=226.423 E(VDW )=858.482 E(ELEC)=-18659.089 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=35.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.770 E(kin)=36.006 temperature=2.570 | | Etotal =123.455 grad(E)=0.400 E(BOND)=27.108 E(ANGL)=34.316 | | E(DIHE)=4.286 E(IMPR)=9.175 E(VDW )=25.722 E(ELEC)=58.541 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=3.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10519.677 E(kin)=2778.231 temperature=198.266 | | Etotal =-13297.908 grad(E)=22.513 E(BOND)=1208.942 E(ANGL)=841.759 | | E(DIHE)=2285.183 E(IMPR)=220.934 E(VDW )=936.753 E(ELEC)=-18833.163 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=29.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10489.986 E(kin)=2810.927 temperature=200.599 | | Etotal =-13300.913 grad(E)=22.670 E(BOND)=1196.830 E(ANGL)=859.206 | | E(DIHE)=2279.993 E(IMPR)=216.898 E(VDW )=893.703 E(ELEC)=-18790.683 | | E(HARM)=0.000 E(CDIH)=8.866 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.345 E(kin)=26.005 temperature=1.856 | | Etotal =37.654 grad(E)=0.306 E(BOND)=19.499 E(ANGL)=19.358 | | E(DIHE)=6.187 E(IMPR)=8.293 E(VDW )=23.840 E(ELEC)=43.115 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=2.095 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10383.763 E(kin)=2834.176 temperature=202.258 | | Etotal =-13217.939 grad(E)=22.892 E(BOND)=1205.963 E(ANGL)=878.646 | | E(DIHE)=2280.514 E(IMPR)=221.660 E(VDW )=876.092 E(ELEC)=-18724.886 | | E(HARM)=0.000 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=34.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.662 E(kin)=39.075 temperature=2.789 | | Etotal =123.345 grad(E)=0.420 E(BOND)=25.317 E(ANGL)=33.972 | | E(DIHE)=5.347 E(IMPR)=9.958 E(VDW )=30.416 E(ELEC)=83.500 | | E(HARM)=0.000 E(CDIH)=2.120 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 | ------------------------------------------------------------------------------- NBONDS: found 604152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10561.574 E(kin)=2832.039 temperature=202.105 | | Etotal =-13393.613 grad(E)=22.225 E(BOND)=1171.070 E(ANGL)=822.778 | | E(DIHE)=2291.905 E(IMPR)=216.649 E(VDW )=961.399 E(ELEC)=-18903.678 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=35.935 | | 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)=-10524.128 E(kin)=2808.852 temperature=200.451 | | Etotal =-13332.980 grad(E)=22.589 E(BOND)=1195.834 E(ANGL)=846.496 | | E(DIHE)=2289.048 E(IMPR)=215.098 E(VDW )=929.342 E(ELEC)=-18848.716 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=31.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.147 E(kin)=23.183 temperature=1.654 | | Etotal =35.417 grad(E)=0.270 E(BOND)=22.771 E(ANGL)=21.624 | | E(DIHE)=3.408 E(IMPR)=6.603 E(VDW )=12.322 E(ELEC)=36.969 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=5.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10430.551 E(kin)=2825.735 temperature=201.656 | | Etotal =-13256.286 grad(E)=22.791 E(BOND)=1202.587 E(ANGL)=867.929 | | E(DIHE)=2283.359 E(IMPR)=219.473 E(VDW )=893.842 E(ELEC)=-18766.162 | | E(HARM)=0.000 E(CDIH)=8.984 E(NCS )=0.000 E(NOE )=33.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.661 E(kin)=36.600 temperature=2.612 | | Etotal =116.197 grad(E)=0.403 E(BOND)=24.959 E(ANGL)=33.985 | | E(DIHE)=6.254 E(IMPR)=9.498 E(VDW )=36.020 E(ELEC)=92.256 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=4.250 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10564.276 E(kin)=2797.585 temperature=199.647 | | Etotal =-13361.861 grad(E)=22.244 E(BOND)=1175.448 E(ANGL)=865.372 | | E(DIHE)=2293.227 E(IMPR)=213.171 E(VDW )=915.279 E(ELEC)=-18862.267 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=27.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10565.893 E(kin)=2801.915 temperature=199.956 | | Etotal =-13367.808 grad(E)=22.426 E(BOND)=1189.097 E(ANGL)=846.188 | | E(DIHE)=2294.063 E(IMPR)=221.548 E(VDW )=968.138 E(ELEC)=-18929.599 | | E(HARM)=0.000 E(CDIH)=9.231 E(NCS )=0.000 E(NOE )=33.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.505 E(kin)=17.013 temperature=1.214 | | Etotal =19.222 grad(E)=0.180 E(BOND)=22.300 E(ANGL)=15.543 | | E(DIHE)=3.319 E(IMPR)=7.315 E(VDW )=25.896 E(ELEC)=27.864 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=3.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10464.387 E(kin)=2819.780 temperature=201.231 | | Etotal =-13284.167 grad(E)=22.699 E(BOND)=1199.215 E(ANGL)=862.494 | | E(DIHE)=2286.035 E(IMPR)=219.992 E(VDW )=912.416 E(ELEC)=-18807.021 | | E(HARM)=0.000 E(CDIH)=9.046 E(NCS )=0.000 E(NOE )=33.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.503 E(kin)=34.401 temperature=2.455 | | Etotal =112.030 grad(E)=0.393 E(BOND)=25.013 E(ANGL)=31.863 | | E(DIHE)=7.320 E(IMPR)=9.046 E(VDW )=46.645 E(ELEC)=107.638 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=4.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.00841 0.01220 0.00264 ang. mom. [amu A/ps] : 64114.72551 103943.76864 -4538.99945 kin. ener. [Kcal/mol] : 0.06362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-10940.305 E(kin)=2401.787 temperature=171.401 | | Etotal =-13342.093 grad(E)=22.303 E(BOND)=1155.399 E(ANGL)=898.028 | | E(DIHE)=2293.227 E(IMPR)=220.332 E(VDW )=915.279 E(ELEC)=-18862.267 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=27.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11258.355 E(kin)=2495.146 temperature=178.063 | | Etotal =-13753.501 grad(E)=21.253 E(BOND)=1116.820 E(ANGL)=766.927 | | E(DIHE)=2280.406 E(IMPR)=215.040 E(VDW )=897.481 E(ELEC)=-19076.890 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=36.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11108.427 E(kin)=2492.802 temperature=177.896 | | Etotal =-13601.229 grad(E)=21.617 E(BOND)=1143.430 E(ANGL)=807.674 | | E(DIHE)=2287.582 E(IMPR)=208.421 E(VDW )=882.181 E(ELEC)=-18977.030 | | E(HARM)=0.000 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=35.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.002 E(kin)=23.303 temperature=1.663 | | Etotal =101.684 grad(E)=0.247 E(BOND)=22.774 E(ANGL)=26.674 | | E(DIHE)=6.186 E(IMPR)=6.832 E(VDW )=10.259 E(ELEC)=64.224 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.136 | | 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 606669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11314.340 E(kin)=2451.011 temperature=174.914 | | Etotal =-13765.351 grad(E)=21.149 E(BOND)=1139.412 E(ANGL)=761.417 | | E(DIHE)=2279.507 E(IMPR)=190.401 E(VDW )=995.636 E(ELEC)=-19167.063 | | E(HARM)=0.000 E(CDIH)=9.072 E(NCS )=0.000 E(NOE )=26.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11304.140 E(kin)=2457.869 temperature=175.403 | | Etotal =-13762.009 grad(E)=21.208 E(BOND)=1130.327 E(ANGL)=770.957 | | E(DIHE)=2275.477 E(IMPR)=191.258 E(VDW )=946.459 E(ELEC)=-19118.101 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=33.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.402 E(kin)=12.520 temperature=0.893 | | Etotal =13.090 grad(E)=0.143 E(BOND)=11.231 E(ANGL)=9.096 | | E(DIHE)=3.661 E(IMPR)=9.747 E(VDW )=27.336 E(ELEC)=23.437 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=3.832 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11206.283 E(kin)=2475.335 temperature=176.650 | | Etotal =-13681.619 grad(E)=21.412 E(BOND)=1136.879 E(ANGL)=789.316 | | E(DIHE)=2281.529 E(IMPR)=199.839 E(VDW )=914.320 E(ELEC)=-19047.566 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=34.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.257 E(kin)=25.592 temperature=1.826 | | Etotal =108.250 grad(E)=0.287 E(BOND)=19.113 E(ANGL)=27.095 | | E(DIHE)=7.903 E(IMPR)=12.020 E(VDW )=38.199 E(ELEC)=85.512 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=4.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11377.567 E(kin)=2445.860 temperature=174.546 | | Etotal =-13823.427 grad(E)=20.985 E(BOND)=1116.422 E(ANGL)=792.942 | | E(DIHE)=2275.077 E(IMPR)=193.321 E(VDW )=1039.253 E(ELEC)=-19278.493 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=32.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11352.384 E(kin)=2460.075 temperature=175.561 | | Etotal =-13812.459 grad(E)=21.067 E(BOND)=1124.367 E(ANGL)=780.354 | | E(DIHE)=2275.466 E(IMPR)=194.316 E(VDW )=998.456 E(ELEC)=-19225.124 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=31.660 | | 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)=17.764 E(kin)=14.753 temperature=1.053 | | Etotal =18.823 grad(E)=0.128 E(BOND)=13.213 E(ANGL)=17.547 | | E(DIHE)=4.137 E(IMPR)=6.577 E(VDW )=17.274 E(ELEC)=30.502 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=2.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11254.984 E(kin)=2470.249 temperature=176.287 | | Etotal =-13725.232 grad(E)=21.297 E(BOND)=1132.708 E(ANGL)=786.328 | | E(DIHE)=2279.508 E(IMPR)=197.998 E(VDW )=942.366 E(ELEC)=-19106.752 | | E(HARM)=0.000 E(CDIH)=9.144 E(NCS )=0.000 E(NOE )=33.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.380 E(kin)=23.684 temperature=1.690 | | Etotal =108.326 grad(E)=0.295 E(BOND)=18.344 E(ANGL)=24.697 | | E(DIHE)=7.451 E(IMPR)=10.841 E(VDW )=51.433 E(ELEC)=110.412 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=3.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11385.992 E(kin)=2431.032 temperature=173.488 | | Etotal =-13817.024 grad(E)=20.921 E(BOND)=1139.372 E(ANGL)=783.208 | | E(DIHE)=2288.772 E(IMPR)=183.023 E(VDW )=1033.560 E(ELEC)=-19286.553 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=33.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11376.684 E(kin)=2452.567 temperature=175.025 | | Etotal =-13829.250 grad(E)=20.973 E(BOND)=1120.592 E(ANGL)=780.032 | | E(DIHE)=2279.097 E(IMPR)=196.077 E(VDW )=1021.527 E(ELEC)=-19268.225 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=33.268 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.146 E(kin)=17.622 temperature=1.258 | | Etotal =20.717 grad(E)=0.161 E(BOND)=14.659 E(ANGL)=12.529 | | E(DIHE)=3.772 E(IMPR)=9.669 E(VDW )=17.260 E(ELEC)=15.109 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=2.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11285.409 E(kin)=2465.828 temperature=175.971 | | Etotal =-13751.237 grad(E)=21.216 E(BOND)=1129.679 E(ANGL)=784.754 | | E(DIHE)=2279.405 E(IMPR)=197.518 E(VDW )=962.156 E(ELEC)=-19147.120 | | E(HARM)=0.000 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=33.418 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.545 E(kin)=23.600 temperature=1.684 | | Etotal =104.579 grad(E)=0.302 E(BOND)=18.266 E(ANGL)=22.453 | | E(DIHE)=6.725 E(IMPR)=10.593 E(VDW )=56.863 E(ELEC)=118.697 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=3.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.01154 0.00277 0.00948 ang. mom. [amu A/ps] : 140854.37144 3086.59830 9681.88185 kin. ener. [Kcal/mol] : 0.06482 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-11709.593 E(kin)=2079.895 temperature=148.429 | | Etotal =-13789.487 grad(E)=21.051 E(BOND)=1129.014 E(ANGL)=814.408 | | E(DIHE)=2288.772 E(IMPR)=189.717 E(VDW )=1033.560 E(ELEC)=-19286.553 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=33.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12065.320 E(kin)=2121.762 temperature=151.417 | | Etotal =-14187.083 grad(E)=19.573 E(BOND)=1040.020 E(ANGL)=694.688 | | E(DIHE)=2288.165 E(IMPR)=183.516 E(VDW )=1069.517 E(ELEC)=-19504.441 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=35.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11930.293 E(kin)=2145.621 temperature=153.120 | | Etotal =-14075.915 grad(E)=20.096 E(BOND)=1057.218 E(ANGL)=729.630 | | E(DIHE)=2286.077 E(IMPR)=181.385 E(VDW )=1027.766 E(ELEC)=-19397.980 | | E(HARM)=0.000 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=31.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.478 E(kin)=25.959 temperature=1.853 | | Etotal =94.472 grad(E)=0.284 E(BOND)=24.714 E(ANGL)=22.852 | | E(DIHE)=3.903 E(IMPR)=7.639 E(VDW )=17.414 E(ELEC)=63.517 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12137.874 E(kin)=2102.114 temperature=150.015 | | Etotal =-14239.988 grad(E)=19.603 E(BOND)=1055.395 E(ANGL)=661.760 | | E(DIHE)=2272.892 E(IMPR)=184.874 E(VDW )=1068.047 E(ELEC)=-19523.442 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=32.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12100.977 E(kin)=2110.561 temperature=150.618 | | Etotal =-14211.538 grad(E)=19.719 E(BOND)=1040.125 E(ANGL)=698.557 | | E(DIHE)=2273.081 E(IMPR)=177.473 E(VDW )=1072.398 E(ELEC)=-19513.281 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=31.962 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.140 E(kin)=15.832 temperature=1.130 | | Etotal =25.971 grad(E)=0.193 E(BOND)=18.764 E(ANGL)=16.299 | | E(DIHE)=5.800 E(IMPR)=7.753 E(VDW )=10.204 E(ELEC)=23.664 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=3.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12015.635 E(kin)=2128.091 temperature=151.869 | | Etotal =-14143.726 grad(E)=19.908 E(BOND)=1048.672 E(ANGL)=714.094 | | E(DIHE)=2279.579 E(IMPR)=179.429 E(VDW )=1050.082 E(ELEC)=-19455.630 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=31.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.611 E(kin)=27.741 temperature=1.980 | | Etotal =96.944 grad(E)=0.307 E(BOND)=23.548 E(ANGL)=25.206 | | E(DIHE)=8.165 E(IMPR)=7.941 E(VDW )=26.489 E(ELEC)=74.972 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12185.232 E(kin)=2093.967 temperature=149.434 | | Etotal =-14279.199 grad(E)=19.573 E(BOND)=1036.635 E(ANGL)=686.731 | | E(DIHE)=2281.429 E(IMPR)=185.346 E(VDW )=1091.526 E(ELEC)=-19597.414 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=30.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12159.720 E(kin)=2107.576 temperature=150.405 | | Etotal =-14267.295 grad(E)=19.538 E(BOND)=1037.398 E(ANGL)=681.568 | | E(DIHE)=2272.085 E(IMPR)=176.116 E(VDW )=1097.082 E(ELEC)=-19571.171 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=31.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.959 E(kin)=16.422 temperature=1.172 | | Etotal =24.980 grad(E)=0.159 E(BOND)=15.236 E(ANGL)=13.914 | | E(DIHE)=3.827 E(IMPR)=5.899 E(VDW )=16.005 E(ELEC)=36.140 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=1.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12063.663 E(kin)=2121.253 temperature=151.381 | | Etotal =-14184.916 grad(E)=19.785 E(BOND)=1044.914 E(ANGL)=703.252 | | E(DIHE)=2277.081 E(IMPR)=178.325 E(VDW )=1065.749 E(ELEC)=-19494.144 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=31.767 | | 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)=118.185 E(kin)=26.391 temperature=1.883 | | Etotal =99.331 grad(E)=0.319 E(BOND)=21.801 E(ANGL)=26.892 | | E(DIHE)=7.862 E(IMPR)=7.489 E(VDW )=32.312 E(ELEC)=84.552 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=2.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12168.361 E(kin)=2073.822 temperature=147.996 | | Etotal =-14242.183 grad(E)=19.814 E(BOND)=1050.405 E(ANGL)=732.907 | | E(DIHE)=2273.002 E(IMPR)=162.927 E(VDW )=1116.249 E(ELEC)=-19608.445 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=26.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12167.771 E(kin)=2099.756 temperature=149.847 | | Etotal =-14267.527 grad(E)=19.452 E(BOND)=1031.923 E(ANGL)=690.878 | | E(DIHE)=2274.946 E(IMPR)=174.837 E(VDW )=1089.634 E(ELEC)=-19572.189 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=33.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.580 E(kin)=15.499 temperature=1.106 | | Etotal =19.149 grad(E)=0.195 E(BOND)=12.773 E(ANGL)=15.238 | | E(DIHE)=4.407 E(IMPR)=8.472 E(VDW )=8.707 E(ELEC)=19.520 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=3.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12089.690 E(kin)=2115.878 temperature=150.997 | | Etotal =-14205.569 grad(E)=19.702 E(BOND)=1041.666 E(ANGL)=700.158 | | E(DIHE)=2276.547 E(IMPR)=177.453 E(VDW )=1071.720 E(ELEC)=-19513.655 | | E(HARM)=0.000 E(CDIH)=8.355 E(NCS )=0.000 E(NOE )=32.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.045 E(kin)=25.866 temperature=1.846 | | Etotal =93.655 grad(E)=0.326 E(BOND)=20.710 E(ANGL)=25.083 | | E(DIHE)=7.215 E(IMPR)=7.892 E(VDW )=30.149 E(ELEC)=81.235 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=3.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.00138 0.02325 -0.00483 ang. mom. [amu A/ps] : -35880.60073 -47914.08409 -29769.17415 kin. ener. [Kcal/mol] : 0.15895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-12429.839 E(kin)=1779.605 temperature=127.000 | | Etotal =-14209.444 grad(E)=20.021 E(BOND)=1050.405 E(ANGL)=762.293 | | E(DIHE)=2273.002 E(IMPR)=166.279 E(VDW )=1116.249 E(ELEC)=-19608.445 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=26.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12854.696 E(kin)=1753.858 temperature=125.162 | | Etotal =-14608.554 grad(E)=18.761 E(BOND)=974.257 E(ANGL)=613.624 | | E(DIHE)=2289.094 E(IMPR)=159.228 E(VDW )=1099.700 E(ELEC)=-19781.156 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=30.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12713.638 E(kin)=1803.164 temperature=128.681 | | Etotal =-14516.802 grad(E)=18.594 E(BOND)=969.377 E(ANGL)=637.425 | | E(DIHE)=2281.744 E(IMPR)=162.607 E(VDW )=1080.581 E(ELEC)=-19689.748 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=32.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.213 E(kin)=35.623 temperature=2.542 | | Etotal =98.463 grad(E)=0.454 E(BOND)=28.073 E(ANGL)=31.643 | | E(DIHE)=4.439 E(IMPR)=6.614 E(VDW )=16.563 E(ELEC)=53.892 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=2.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12959.594 E(kin)=1742.785 temperature=124.372 | | Etotal =-14702.378 grad(E)=18.152 E(BOND)=967.884 E(ANGL)=579.154 | | E(DIHE)=2277.867 E(IMPR)=156.469 E(VDW )=1215.917 E(ELEC)=-19937.238 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=31.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12930.612 E(kin)=1763.440 temperature=125.846 | | Etotal =-14694.052 grad(E)=18.061 E(BOND)=954.076 E(ANGL)=602.979 | | E(DIHE)=2280.954 E(IMPR)=156.040 E(VDW )=1183.889 E(ELEC)=-19910.545 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=32.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.155 E(kin)=17.229 temperature=1.230 | | Etotal =29.899 grad(E)=0.232 E(BOND)=21.661 E(ANGL)=15.700 | | E(DIHE)=2.992 E(IMPR)=5.148 E(VDW )=49.964 E(ELEC)=67.147 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=2.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12822.125 E(kin)=1783.302 temperature=127.263 | | Etotal =-14605.427 grad(E)=18.328 E(BOND)=961.727 E(ANGL)=620.202 | | E(DIHE)=2281.349 E(IMPR)=159.324 E(VDW )=1132.235 E(ELEC)=-19800.146 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=32.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.540 E(kin)=34.314 temperature=2.449 | | Etotal =114.669 grad(E)=0.448 E(BOND)=26.214 E(ANGL)=30.340 | | E(DIHE)=3.806 E(IMPR)=6.775 E(VDW )=63.667 E(ELEC)=126.073 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=2.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12932.433 E(kin)=1778.084 temperature=126.891 | | Etotal =-14710.517 grad(E)=17.794 E(BOND)=937.842 E(ANGL)=618.256 | | E(DIHE)=2281.562 E(IMPR)=146.478 E(VDW )=1116.484 E(ELEC)=-19848.353 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=29.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12944.770 E(kin)=1748.917 temperature=124.810 | | Etotal =-14693.687 grad(E)=18.056 E(BOND)=951.684 E(ANGL)=608.820 | | E(DIHE)=2279.389 E(IMPR)=152.917 E(VDW )=1158.028 E(ELEC)=-19884.112 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=31.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.570 E(kin)=14.116 temperature=1.007 | | Etotal =18.474 grad(E)=0.158 E(BOND)=22.223 E(ANGL)=14.523 | | E(DIHE)=3.092 E(IMPR)=5.553 E(VDW )=41.748 E(ELEC)=51.066 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=1.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12863.007 E(kin)=1771.840 temperature=126.446 | | Etotal =-14634.847 grad(E)=18.237 E(BOND)=958.379 E(ANGL)=616.408 | | E(DIHE)=2280.696 E(IMPR)=157.188 E(VDW )=1140.832 E(ELEC)=-19828.135 | | E(HARM)=0.000 E(CDIH)=7.768 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.188 E(kin)=33.378 temperature=2.382 | | Etotal =103.008 grad(E)=0.398 E(BOND)=25.400 E(ANGL)=26.698 | | E(DIHE)=3.701 E(IMPR)=7.071 E(VDW )=58.576 E(ELEC)=114.159 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=2.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12947.265 E(kin)=1727.047 temperature=123.249 | | Etotal =-14674.312 grad(E)=18.226 E(BOND)=972.298 E(ANGL)=639.915 | | E(DIHE)=2279.920 E(IMPR)=156.496 E(VDW )=1169.983 E(ELEC)=-19934.917 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=31.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12941.450 E(kin)=1752.553 temperature=125.069 | | Etotal =-14694.003 grad(E)=18.049 E(BOND)=950.019 E(ANGL)=621.145 | | E(DIHE)=2279.426 E(IMPR)=155.011 E(VDW )=1123.422 E(ELEC)=-19862.821 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=31.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.297 E(kin)=11.612 temperature=0.829 | | Etotal =12.084 grad(E)=0.117 E(BOND)=20.164 E(ANGL)=12.607 | | E(DIHE)=2.134 E(IMPR)=4.411 E(VDW )=20.271 E(ELEC)=37.770 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=2.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12882.617 E(kin)=1767.018 temperature=126.101 | | Etotal =-14649.636 grad(E)=18.190 E(BOND)=956.289 E(ANGL)=617.592 | | E(DIHE)=2280.378 E(IMPR)=156.644 E(VDW )=1136.480 E(ELEC)=-19836.806 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=31.895 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.794 E(kin)=30.644 temperature=2.187 | | Etotal =93.009 grad(E)=0.359 E(BOND)=24.467 E(ANGL)=24.052 | | E(DIHE)=3.423 E(IMPR)=6.577 E(VDW )=52.277 E(ELEC)=101.767 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=2.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.01291 -0.00920 -0.00307 ang. mom. [amu A/ps] : 54634.84264 72680.95353 1475.41783 kin. ener. [Kcal/mol] : 0.07323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-13252.819 E(kin)=1398.288 temperature=99.787 | | Etotal =-14651.106 grad(E)=18.363 E(BOND)=972.298 E(ANGL)=663.121 | | E(DIHE)=2279.920 E(IMPR)=156.496 E(VDW )=1169.983 E(ELEC)=-19934.917 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=31.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13658.579 E(kin)=1424.810 temperature=101.680 | | Etotal =-15083.389 grad(E)=16.304 E(BOND)=890.551 E(ANGL)=560.377 | | E(DIHE)=2276.288 E(IMPR)=138.152 E(VDW )=1133.118 E(ELEC)=-20120.692 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=31.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13498.107 E(kin)=1450.975 temperature=103.547 | | Etotal =-14949.082 grad(E)=16.831 E(BOND)=895.974 E(ANGL)=561.409 | | E(DIHE)=2284.096 E(IMPR)=145.589 E(VDW )=1135.848 E(ELEC)=-20012.733 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=32.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.883 E(kin)=24.389 temperature=1.740 | | Etotal =106.001 grad(E)=0.449 E(BOND)=22.378 E(ANGL)=26.053 | | E(DIHE)=4.832 E(IMPR)=5.453 E(VDW )=13.222 E(ELEC)=62.334 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=1.598 | | 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 621676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13732.401 E(kin)=1411.115 temperature=100.703 | | Etotal =-15143.516 grad(E)=15.984 E(BOND)=894.345 E(ANGL)=506.999 | | E(DIHE)=2277.533 E(IMPR)=142.847 E(VDW )=1217.737 E(ELEC)=-20223.197 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=31.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13697.840 E(kin)=1409.622 temperature=100.596 | | Etotal =-15107.461 grad(E)=16.266 E(BOND)=874.302 E(ANGL)=526.024 | | E(DIHE)=2277.545 E(IMPR)=140.071 E(VDW )=1190.056 E(ELEC)=-20155.590 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=31.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.850 E(kin)=10.568 temperature=0.754 | | Etotal =23.192 grad(E)=0.206 E(BOND)=20.231 E(ANGL)=14.292 | | E(DIHE)=3.908 E(IMPR)=3.444 E(VDW )=26.532 E(ELEC)=39.944 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=1.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13597.973 E(kin)=1430.298 temperature=102.072 | | Etotal =-15028.272 grad(E)=16.549 E(BOND)=885.138 E(ANGL)=543.717 | | E(DIHE)=2280.821 E(IMPR)=142.830 E(VDW )=1162.952 E(ELEC)=-20084.162 | | E(HARM)=0.000 E(CDIH)=8.441 E(NCS )=0.000 E(NOE )=31.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.194 E(kin)=27.942 temperature=1.994 | | Etotal =110.264 grad(E)=0.449 E(BOND)=23.926 E(ANGL)=27.469 | | E(DIHE)=5.481 E(IMPR)=5.330 E(VDW )=34.264 E(ELEC)=88.558 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=1.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13740.418 E(kin)=1415.764 temperature=101.035 | | Etotal =-15156.182 grad(E)=16.076 E(BOND)=869.295 E(ANGL)=504.593 | | E(DIHE)=2275.872 E(IMPR)=147.411 E(VDW )=1221.388 E(ELEC)=-20216.583 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=33.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13747.166 E(kin)=1402.644 temperature=100.098 | | Etotal =-15149.810 grad(E)=16.116 E(BOND)=872.999 E(ANGL)=518.538 | | E(DIHE)=2276.390 E(IMPR)=139.692 E(VDW )=1227.044 E(ELEC)=-20223.317 | | E(HARM)=0.000 E(CDIH)=6.705 E(NCS )=0.000 E(NOE )=32.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.774 E(kin)=11.583 temperature=0.827 | | Etotal =12.516 grad(E)=0.167 E(BOND)=20.329 E(ANGL)=11.020 | | E(DIHE)=3.138 E(IMPR)=4.528 E(VDW )=9.537 E(ELEC)=24.771 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=1.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13647.704 E(kin)=1421.080 temperature=101.414 | | Etotal =-15068.784 grad(E)=16.404 E(BOND)=881.092 E(ANGL)=535.324 | | E(DIHE)=2279.344 E(IMPR)=141.784 E(VDW )=1184.316 E(ELEC)=-20130.547 | | E(HARM)=0.000 E(CDIH)=7.863 E(NCS )=0.000 E(NOE )=32.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.590 E(kin)=27.114 temperature=1.935 | | Etotal =106.959 grad(E)=0.431 E(BOND)=23.498 E(ANGL)=26.161 | | E(DIHE)=5.260 E(IMPR)=5.288 E(VDW )=41.543 E(ELEC)=98.672 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=1.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13712.611 E(kin)=1392.005 temperature=99.339 | | Etotal =-15104.616 grad(E)=16.403 E(BOND)=880.736 E(ANGL)=550.972 | | E(DIHE)=2277.967 E(IMPR)=136.339 E(VDW )=1206.627 E(ELEC)=-20189.289 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13728.953 E(kin)=1397.499 temperature=99.731 | | Etotal =-15126.452 grad(E)=16.182 E(BOND)=873.570 E(ANGL)=522.968 | | E(DIHE)=2282.605 E(IMPR)=138.347 E(VDW )=1227.010 E(ELEC)=-20209.640 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=30.915 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.968 E(kin)=10.550 temperature=0.753 | | Etotal =13.300 grad(E)=0.114 E(BOND)=20.084 E(ANGL)=12.212 | | E(DIHE)=3.385 E(IMPR)=4.192 E(VDW )=22.754 E(ELEC)=28.646 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=1.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13668.016 E(kin)=1415.185 temperature=100.993 | | Etotal =-15083.201 grad(E)=16.349 E(BOND)=879.211 E(ANGL)=532.235 | | E(DIHE)=2280.159 E(IMPR)=140.925 E(VDW )=1194.989 E(ELEC)=-20150.320 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=31.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.699 E(kin)=26.143 temperature=1.866 | | Etotal =96.166 grad(E)=0.389 E(BOND)=22.925 E(ANGL)=24.066 | | E(DIHE)=5.061 E(IMPR)=5.252 E(VDW )=42.019 E(ELEC)=93.167 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.00279 -0.00339 -0.02875 ang. mom. [amu A/ps] : -324.45757 6992.30228 -17625.52360 kin. ener. [Kcal/mol] : 0.23754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-14062.422 E(kin)=1042.194 temperature=74.375 | | Etotal =-15104.616 grad(E)=16.403 E(BOND)=880.736 E(ANGL)=550.972 | | E(DIHE)=2277.967 E(IMPR)=136.339 E(VDW )=1206.627 E(ELEC)=-20189.289 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14445.933 E(kin)=1068.762 temperature=76.271 | | Etotal =-15514.695 grad(E)=14.275 E(BOND)=799.594 E(ANGL)=438.658 | | E(DIHE)=2279.538 E(IMPR)=122.282 E(VDW )=1267.417 E(ELEC)=-20461.633 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=32.056 | | 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)=-14296.295 E(kin)=1097.887 temperature=78.350 | | Etotal =-15394.182 grad(E)=14.675 E(BOND)=814.824 E(ANGL)=469.676 | | E(DIHE)=2279.821 E(IMPR)=126.301 E(VDW )=1238.778 E(ELEC)=-20360.344 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=29.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.200 E(kin)=24.076 temperature=1.718 | | Etotal =101.556 grad(E)=0.448 E(BOND)=23.726 E(ANGL)=27.239 | | E(DIHE)=2.259 E(IMPR)=5.073 E(VDW )=19.386 E(ELEC)=85.129 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=2.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14504.818 E(kin)=1053.772 temperature=75.201 | | Etotal =-15558.590 grad(E)=13.821 E(BOND)=802.481 E(ANGL)=444.010 | | E(DIHE)=2271.886 E(IMPR)=121.740 E(VDW )=1319.490 E(ELEC)=-20552.734 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=26.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14482.168 E(kin)=1057.341 temperature=75.456 | | Etotal =-15539.509 grad(E)=14.094 E(BOND)=798.937 E(ANGL)=448.913 | | E(DIHE)=2276.471 E(IMPR)=118.379 E(VDW )=1298.386 E(ELEC)=-20515.629 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=29.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.326 E(kin)=10.922 temperature=0.779 | | Etotal =20.058 grad(E)=0.172 E(BOND)=18.385 E(ANGL)=8.966 | | E(DIHE)=2.406 E(IMPR)=3.420 E(VDW )=14.627 E(ELEC)=37.788 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=1.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14389.232 E(kin)=1077.614 temperature=76.903 | | Etotal =-15466.846 grad(E)=14.384 E(BOND)=806.881 E(ANGL)=459.295 | | E(DIHE)=2278.146 E(IMPR)=122.340 E(VDW )=1268.582 E(ELEC)=-20437.986 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=29.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.736 E(kin)=27.577 temperature=1.968 | | Etotal =103.140 grad(E)=0.447 E(BOND)=22.662 E(ANGL)=22.780 | | E(DIHE)=2.872 E(IMPR)=5.865 E(VDW )=34.397 E(ELEC)=101.813 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=2.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14495.165 E(kin)=1042.620 temperature=74.405 | | Etotal =-15537.786 grad(E)=14.110 E(BOND)=798.624 E(ANGL)=467.843 | | E(DIHE)=2274.672 E(IMPR)=113.961 E(VDW )=1254.665 E(ELEC)=-20483.454 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=29.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14496.830 E(kin)=1049.692 temperature=74.910 | | Etotal =-15546.521 grad(E)=14.071 E(BOND)=791.417 E(ANGL)=448.475 | | E(DIHE)=2274.945 E(IMPR)=119.895 E(VDW )=1282.144 E(ELEC)=-20500.803 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=30.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.869 E(kin)=10.005 temperature=0.714 | | Etotal =10.889 grad(E)=0.160 E(BOND)=19.582 E(ANGL)=9.337 | | E(DIHE)=2.456 E(IMPR)=3.332 E(VDW )=31.268 E(ELEC)=32.992 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=2.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14425.098 E(kin)=1068.307 temperature=76.239 | | Etotal =-15493.404 grad(E)=14.280 E(BOND)=801.726 E(ANGL)=455.688 | | E(DIHE)=2277.079 E(IMPR)=121.525 E(VDW )=1273.103 E(ELEC)=-20458.925 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=29.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.560 E(kin)=26.713 temperature=1.906 | | Etotal =92.424 grad(E)=0.404 E(BOND)=22.877 E(ANGL)=20.026 | | E(DIHE)=3.129 E(IMPR)=5.288 E(VDW )=33.993 E(ELEC)=90.279 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=2.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14473.769 E(kin)=1037.215 temperature=74.020 | | Etotal =-15510.984 grad(E)=14.545 E(BOND)=813.522 E(ANGL)=480.546 | | E(DIHE)=2272.994 E(IMPR)=128.041 E(VDW )=1276.533 E(ELEC)=-20522.440 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=31.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14477.175 E(kin)=1048.882 temperature=74.852 | | Etotal =-15526.057 grad(E)=14.140 E(BOND)=796.727 E(ANGL)=457.769 | | E(DIHE)=2275.639 E(IMPR)=118.834 E(VDW )=1274.758 E(ELEC)=-20486.253 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=29.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.041 E(kin)=10.697 temperature=0.763 | | Etotal =11.121 grad(E)=0.237 E(BOND)=19.748 E(ANGL)=11.027 | | E(DIHE)=1.872 E(IMPR)=3.891 E(VDW )=8.863 E(ELEC)=28.501 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=2.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14438.117 E(kin)=1063.450 temperature=75.892 | | Etotal =-15501.567 grad(E)=14.245 E(BOND)=800.476 E(ANGL)=456.208 | | E(DIHE)=2276.719 E(IMPR)=120.852 E(VDW )=1273.516 E(ELEC)=-20465.757 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=29.857 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.787 E(kin)=25.190 temperature=1.798 | | Etotal =81.471 grad(E)=0.374 E(BOND)=22.242 E(ANGL)=18.221 | | E(DIHE)=2.934 E(IMPR)=5.110 E(VDW )=29.779 E(ELEC)=80.348 | | E(HARM)=0.000 E(CDIH)=1.072 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.01222 -0.01075 0.00042 ang. mom. [amu A/ps] : 9005.97644 4044.28917 -1108.60259 kin. ener. [Kcal/mol] : 0.07445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-14811.220 E(kin)=699.764 temperature=49.938 | | Etotal =-15510.984 grad(E)=14.545 E(BOND)=813.522 E(ANGL)=480.546 | | E(DIHE)=2272.994 E(IMPR)=128.041 E(VDW )=1276.533 E(ELEC)=-20522.440 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=31.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15196.153 E(kin)=713.898 temperature=50.947 | | Etotal =-15910.051 grad(E)=11.686 E(BOND)=729.263 E(ANGL)=387.051 | | E(DIHE)=2267.734 E(IMPR)=98.012 E(VDW )=1286.860 E(ELEC)=-20712.762 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=27.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15061.226 E(kin)=747.307 temperature=53.331 | | Etotal =-15808.533 grad(E)=12.246 E(BOND)=728.029 E(ANGL)=398.347 | | E(DIHE)=2268.717 E(IMPR)=106.312 E(VDW )=1260.375 E(ELEC)=-20607.149 | | E(HARM)=0.000 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=30.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.509 E(kin)=29.456 temperature=2.102 | | Etotal =93.775 grad(E)=0.595 E(BOND)=18.745 E(ANGL)=20.138 | | E(DIHE)=4.369 E(IMPR)=6.667 E(VDW )=14.726 E(ELEC)=65.699 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=1.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15257.967 E(kin)=708.992 temperature=50.596 | | Etotal =-15966.959 grad(E)=11.315 E(BOND)=717.200 E(ANGL)=363.107 | | E(DIHE)=2259.485 E(IMPR)=96.265 E(VDW )=1360.209 E(ELEC)=-20795.877 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=26.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15233.711 E(kin)=707.991 temperature=50.525 | | Etotal =-15941.701 grad(E)=11.572 E(BOND)=706.981 E(ANGL)=369.788 | | E(DIHE)=2266.296 E(IMPR)=99.653 E(VDW )=1327.417 E(ELEC)=-20747.027 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=29.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.957 E(kin)=11.702 temperature=0.835 | | Etotal =17.537 grad(E)=0.290 E(BOND)=15.059 E(ANGL)=11.138 | | E(DIHE)=2.584 E(IMPR)=3.708 E(VDW )=26.135 E(ELEC)=34.679 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=2.010 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15147.468 E(kin)=727.649 temperature=51.928 | | Etotal =-15875.117 grad(E)=11.909 E(BOND)=717.505 E(ANGL)=384.067 | | E(DIHE)=2267.507 E(IMPR)=102.983 E(VDW )=1293.896 E(ELEC)=-20677.088 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=29.800 | | 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)=119.801 E(kin)=29.812 temperature=2.127 | | Etotal =94.785 grad(E)=0.577 E(BOND)=19.996 E(ANGL)=21.650 | | E(DIHE)=3.788 E(IMPR)=6.339 E(VDW )=39.669 E(ELEC)=87.470 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15267.383 E(kin)=709.306 temperature=50.619 | | Etotal =-15976.689 grad(E)=11.320 E(BOND)=697.312 E(ANGL)=352.477 | | E(DIHE)=2272.358 E(IMPR)=94.646 E(VDW )=1345.815 E(ELEC)=-20776.457 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=30.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15264.985 E(kin)=701.778 temperature=50.082 | | Etotal =-15966.763 grad(E)=11.450 E(BOND)=706.963 E(ANGL)=368.755 | | E(DIHE)=2266.483 E(IMPR)=98.250 E(VDW )=1348.158 E(ELEC)=-20790.247 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=29.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.465 E(kin)=10.253 temperature=0.732 | | Etotal =11.073 grad(E)=0.211 E(BOND)=12.596 E(ANGL)=9.556 | | E(DIHE)=3.905 E(IMPR)=2.588 E(VDW )=5.048 E(ELEC)=15.671 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=1.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15186.641 E(kin)=719.025 temperature=51.312 | | Etotal =-15905.666 grad(E)=11.756 E(BOND)=713.991 E(ANGL)=378.963 | | E(DIHE)=2267.165 E(IMPR)=101.405 E(VDW )=1311.983 E(ELEC)=-20714.808 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=29.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.459 E(kin)=27.862 temperature=1.988 | | Etotal =88.863 grad(E)=0.532 E(BOND)=18.551 E(ANGL)=19.875 | | E(DIHE)=3.857 E(IMPR)=5.831 E(VDW )=41.375 E(ELEC)=89.599 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=1.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15247.780 E(kin)=683.697 temperature=48.791 | | Etotal =-15931.477 grad(E)=11.711 E(BOND)=725.179 E(ANGL)=376.192 | | E(DIHE)=2268.470 E(IMPR)=100.325 E(VDW )=1325.753 E(ELEC)=-20759.394 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=25.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15256.169 E(kin)=697.993 temperature=49.812 | | Etotal =-15954.161 grad(E)=11.487 E(BOND)=704.759 E(ANGL)=369.298 | | E(DIHE)=2272.521 E(IMPR)=100.617 E(VDW )=1325.581 E(ELEC)=-20763.011 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=29.676 | | 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)=5.717 E(kin)=7.721 temperature=0.551 | | Etotal =9.168 grad(E)=0.150 E(BOND)=9.966 E(ANGL)=8.120 | | E(DIHE)=2.266 E(IMPR)=3.241 E(VDW )=9.232 E(ELEC)=16.003 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=2.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15204.023 E(kin)=713.767 temperature=50.937 | | Etotal =-15917.790 grad(E)=11.689 E(BOND)=711.683 E(ANGL)=376.547 | | E(DIHE)=2268.504 E(IMPR)=101.208 E(VDW )=1315.383 E(ELEC)=-20726.859 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=29.619 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.980 E(kin)=26.078 temperature=1.861 | | Etotal =79.903 grad(E)=0.481 E(BOND)=17.289 E(ANGL)=18.173 | | E(DIHE)=4.221 E(IMPR)=5.314 E(VDW )=36.604 E(ELEC)=80.751 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=1.857 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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 4701 SELRPN: 849 atoms have been selected out of 4701 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 4701 SELRPN: 849 atoms have been selected out of 4701 SELRPN: 849 atoms have been selected out of 4701 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 SELRPN: 4701 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 SELRPN: 5 atoms have been selected out of 4701 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 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 SELRPN: 7 atoms have been selected out of 4701 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 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 SELRPN: 6 atoms have been selected out of 4701 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 95 atoms have been selected out of 4701 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 SELRPN: 102 atoms have been selected out of 4701 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4701 atoms have been selected out of 4701 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= 14103 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 velocity [A/ps] : 0.00229 -0.00084 0.00514 ang. mom. [amu A/ps] : -30540.29354 -36505.30796 -29820.79069 kin. ener. [Kcal/mol] : 0.00909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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)=-15575.295 E(kin)=356.182 temperature=25.419 | | Etotal =-15931.477 grad(E)=11.711 E(BOND)=725.179 E(ANGL)=376.192 | | E(DIHE)=2268.470 E(IMPR)=100.325 E(VDW )=1325.753 E(ELEC)=-20759.394 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=25.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15956.189 E(kin)=363.426 temperature=25.935 | | Etotal =-16319.615 grad(E)=8.190 E(BOND)=629.987 E(ANGL)=294.181 | | E(DIHE)=2266.721 E(IMPR)=82.679 E(VDW )=1355.867 E(ELEC)=-20982.609 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=27.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15825.484 E(kin)=396.538 temperature=28.299 | | Etotal =-16222.022 grad(E)=8.818 E(BOND)=636.908 E(ANGL)=309.497 | | E(DIHE)=2268.222 E(IMPR)=83.963 E(VDW )=1318.395 E(ELEC)=-20874.006 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=28.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.609 E(kin)=28.818 temperature=2.057 | | Etotal =89.482 grad(E)=0.712 E(BOND)=17.047 E(ANGL)=18.270 | | E(DIHE)=1.402 E(IMPR)=3.867 E(VDW )=15.398 E(ELEC)=65.788 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=1.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15999.273 E(kin)=354.104 temperature=25.270 | | Etotal =-16353.377 grad(E)=7.715 E(BOND)=634.927 E(ANGL)=290.946 | | E(DIHE)=2259.320 E(IMPR)=78.709 E(VDW )=1407.226 E(ELEC)=-21057.660 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=27.682 | | 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)=-15983.865 E(kin)=355.177 temperature=25.347 | | Etotal =-16339.042 grad(E)=7.985 E(BOND)=624.049 E(ANGL)=291.801 | | E(DIHE)=2263.208 E(IMPR)=78.571 E(VDW )=1392.231 E(ELEC)=-21022.454 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=28.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.692 E(kin)=8.052 temperature=0.575 | | Etotal =11.406 grad(E)=0.290 E(BOND)=8.835 E(ANGL)=5.713 | | E(DIHE)=2.218 E(IMPR)=1.679 E(VDW )=15.652 E(ELEC)=22.835 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=0.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15904.675 E(kin)=375.858 temperature=26.823 | | Etotal =-16280.532 grad(E)=8.401 E(BOND)=630.478 E(ANGL)=300.649 | | E(DIHE)=2265.715 E(IMPR)=81.267 E(VDW )=1355.313 E(ELEC)=-20948.230 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=28.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.057 E(kin)=29.586 temperature=2.111 | | Etotal =86.556 grad(E)=0.685 E(BOND)=15.022 E(ANGL)=16.171 | | E(DIHE)=3.119 E(IMPR)=4.019 E(VDW )=40.050 E(ELEC)=89.073 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=1.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15998.930 E(kin)=353.536 temperature=25.230 | | Etotal =-16352.466 grad(E)=7.821 E(BOND)=633.803 E(ANGL)=291.766 | | E(DIHE)=2265.108 E(IMPR)=74.991 E(VDW )=1399.946 E(ELEC)=-21052.159 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=27.609 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16001.643 E(kin)=350.366 temperature=25.003 | | Etotal =-16352.009 grad(E)=7.892 E(BOND)=621.266 E(ANGL)=288.928 | | E(DIHE)=2265.058 E(IMPR)=78.180 E(VDW )=1403.322 E(ELEC)=-21043.014 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=28.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.335 E(kin)=5.086 temperature=0.363 | | Etotal =5.331 grad(E)=0.199 E(BOND)=9.461 E(ANGL)=4.572 | | E(DIHE)=1.767 E(IMPR)=1.900 E(VDW )=3.987 E(ELEC)=8.405 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=0.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15936.997 E(kin)=367.360 temperature=26.216 | | Etotal =-16304.358 grad(E)=8.232 E(BOND)=627.408 E(ANGL)=296.742 | | E(DIHE)=2265.496 E(IMPR)=80.238 E(VDW )=1371.316 E(ELEC)=-20979.825 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=28.604 | | 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)=103.011 E(kin)=27.140 temperature=1.937 | | Etotal =78.355 grad(E)=0.619 E(BOND)=14.112 E(ANGL)=14.554 | | E(DIHE)=2.761 E(IMPR)=3.754 E(VDW )=39.835 E(ELEC)=85.494 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15974.496 E(kin)=339.834 temperature=24.252 | | Etotal =-16314.330 grad(E)=8.298 E(BOND)=629.962 E(ANGL)=313.624 | | E(DIHE)=2259.241 E(IMPR)=80.164 E(VDW )=1387.956 E(ELEC)=-21020.158 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=29.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15989.701 E(kin)=347.234 temperature=24.780 | | Etotal =-16336.936 grad(E)=7.957 E(BOND)=624.999 E(ANGL)=295.611 | | E(DIHE)=2262.765 E(IMPR)=78.263 E(VDW )=1390.237 E(ELEC)=-21022.549 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=28.242 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.945 E(kin)=4.219 temperature=0.301 | | Etotal =9.252 grad(E)=0.164 E(BOND)=7.756 E(ANGL)=5.522 | | E(DIHE)=1.938 E(IMPR)=2.371 E(VDW )=10.017 E(ELEC)=12.893 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=1.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15950.173 E(kin)=362.329 temperature=25.857 | | Etotal =-16312.502 grad(E)=8.163 E(BOND)=626.805 E(ANGL)=296.459 | | E(DIHE)=2264.813 E(IMPR)=79.744 E(VDW )=1376.046 E(ELEC)=-20990.506 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=28.513 | | 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 200 steps ----------------------- | E(kin)+E(total)=92.149 E(kin)=25.156 temperature=1.795 | | Etotal =69.462 grad(E)=0.555 E(BOND)=12.864 E(ANGL)=12.913 | | E(DIHE)=2.838 E(IMPR)=3.564 E(VDW )=35.809 E(ELEC)=76.588 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=1.332 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.58094 1.06850 -19.98101 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= 14103 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16314.330 grad(E)=8.298 E(BOND)=629.962 E(ANGL)=313.624 | | E(DIHE)=2259.241 E(IMPR)=80.164 E(VDW )=1387.956 E(ELEC)=-21020.158 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=29.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16322.466 grad(E)=7.978 E(BOND)=626.225 E(ANGL)=310.080 | | E(DIHE)=2259.274 E(IMPR)=79.285 E(VDW )=1387.861 E(ELEC)=-21020.041 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=29.013 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16381.171 grad(E)=5.502 E(BOND)=597.710 E(ANGL)=284.387 | | E(DIHE)=2259.623 E(IMPR)=74.393 E(VDW )=1387.098 E(ELEC)=-21018.987 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=28.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16421.006 grad(E)=5.494 E(BOND)=569.996 E(ANGL)=266.290 | | E(DIHE)=2260.438 E(IMPR)=78.912 E(VDW )=1386.159 E(ELEC)=-21017.142 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=28.730 | | E(COUP)=0.000 E(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 =-16422.455 grad(E)=9.398 E(BOND)=552.691 E(ANGL)=262.078 | | E(DIHE)=2260.910 E(IMPR)=99.446 E(VDW )=1384.499 E(ELEC)=-21016.140 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=28.416 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16444.756 grad(E)=3.941 E(BOND)=558.150 E(ANGL)=262.649 | | E(DIHE)=2260.647 E(IMPR)=71.000 E(VDW )=1385.247 E(ELEC)=-21016.634 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=28.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16464.620 grad(E)=2.731 E(BOND)=549.019 E(ANGL)=256.869 | | E(DIHE)=2260.649 E(IMPR)=67.908 E(VDW )=1384.092 E(ELEC)=-21017.164 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=28.398 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16477.393 grad(E)=3.140 E(BOND)=543.505 E(ANGL)=251.285 | | E(DIHE)=2260.764 E(IMPR)=68.934 E(VDW )=1382.370 E(ELEC)=-21018.053 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=28.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16477.368 grad(E)=6.004 E(BOND)=542.539 E(ANGL)=247.940 | | E(DIHE)=2260.919 E(IMPR)=79.752 E(VDW )=1379.677 E(ELEC)=-21021.133 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=27.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-16487.740 grad(E)=2.557 E(BOND)=541.622 E(ANGL)=248.697 | | E(DIHE)=2260.806 E(IMPR)=66.405 E(VDW )=1380.971 E(ELEC)=-21019.591 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=27.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16497.920 grad(E)=1.901 E(BOND)=538.944 E(ANGL)=246.117 | | E(DIHE)=2260.927 E(IMPR)=64.931 E(VDW )=1379.668 E(ELEC)=-21021.403 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=27.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16501.022 grad(E)=2.796 E(BOND)=538.246 E(ANGL)=244.725 | | E(DIHE)=2261.095 E(IMPR)=66.947 E(VDW )=1378.520 E(ELEC)=-21023.097 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=27.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16513.985 grad(E)=2.807 E(BOND)=536.819 E(ANGL)=241.063 | | E(DIHE)=2261.251 E(IMPR)=66.232 E(VDW )=1376.089 E(ELEC)=-21027.410 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=26.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16513.992 grad(E)=2.740 E(BOND)=536.782 E(ANGL)=241.103 | | E(DIHE)=2261.246 E(IMPR)=66.060 E(VDW )=1376.142 E(ELEC)=-21027.308 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=26.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16524.820 grad(E)=2.551 E(BOND)=536.689 E(ANGL)=238.363 | | E(DIHE)=2260.559 E(IMPR)=66.657 E(VDW )=1373.839 E(ELEC)=-21032.626 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=26.331 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16525.008 grad(E)=2.233 E(BOND)=536.378 E(ANGL)=238.461 | | E(DIHE)=2260.630 E(IMPR)=65.738 E(VDW )=1374.079 E(ELEC)=-21032.013 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=26.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16535.879 grad(E)=1.644 E(BOND)=536.113 E(ANGL)=236.074 | | E(DIHE)=2260.775 E(IMPR)=64.428 E(VDW )=1372.487 E(ELEC)=-21037.264 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=26.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16539.245 grad(E)=2.401 E(BOND)=538.142 E(ANGL)=235.171 | | E(DIHE)=2261.025 E(IMPR)=66.065 E(VDW )=1371.198 E(ELEC)=-21042.207 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=26.071 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-16553.376 grad(E)=2.560 E(BOND)=540.229 E(ANGL)=234.648 | | E(DIHE)=2260.794 E(IMPR)=67.180 E(VDW )=1368.584 E(ELEC)=-21055.698 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=25.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16553.377 grad(E)=2.540 E(BOND)=540.184 E(ANGL)=234.629 | | E(DIHE)=2260.795 E(IMPR)=67.125 E(VDW )=1368.600 E(ELEC)=-21055.598 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=25.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16558.571 grad(E)=4.246 E(BOND)=544.359 E(ANGL)=234.178 | | E(DIHE)=2260.977 E(IMPR)=73.263 E(VDW )=1366.663 E(ELEC)=-21068.802 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=25.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16562.035 grad(E)=2.408 E(BOND)=541.610 E(ANGL)=233.819 | | E(DIHE)=2260.886 E(IMPR)=67.265 E(VDW )=1367.269 E(ELEC)=-21063.697 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=25.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16570.602 grad(E)=1.655 E(BOND)=543.131 E(ANGL)=232.476 | | E(DIHE)=2261.170 E(IMPR)=65.492 E(VDW )=1366.298 E(ELEC)=-21070.068 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=25.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16570.691 grad(E)=1.821 E(BOND)=543.577 E(ANGL)=232.460 | | E(DIHE)=2261.207 E(IMPR)=65.718 E(VDW )=1366.215 E(ELEC)=-21070.783 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=25.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16575.045 grad(E)=2.064 E(BOND)=543.836 E(ANGL)=231.066 | | E(DIHE)=2261.116 E(IMPR)=65.997 E(VDW )=1366.022 E(ELEC)=-21073.925 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=25.791 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16575.109 grad(E)=1.832 E(BOND)=543.719 E(ANGL)=231.161 | | E(DIHE)=2261.124 E(IMPR)=65.592 E(VDW )=1366.033 E(ELEC)=-21073.589 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=25.791 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16580.905 grad(E)=1.414 E(BOND)=543.016 E(ANGL)=229.891 | | E(DIHE)=2260.841 E(IMPR)=64.716 E(VDW )=1366.202 E(ELEC)=-21076.289 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=25.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16581.529 grad(E)=1.879 E(BOND)=543.235 E(ANGL)=229.635 | | E(DIHE)=2260.726 E(IMPR)=65.376 E(VDW )=1366.335 E(ELEC)=-21077.510 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=25.832 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16587.413 grad(E)=2.376 E(BOND)=541.900 E(ANGL)=229.110 | | E(DIHE)=2260.621 E(IMPR)=65.811 E(VDW )=1366.858 E(ELEC)=-21082.477 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=25.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16587.454 grad(E)=2.188 E(BOND)=541.913 E(ANGL)=229.088 | | E(DIHE)=2260.626 E(IMPR)=65.453 E(VDW )=1366.804 E(ELEC)=-21082.095 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=25.973 | | E(COUP)=0.000 E(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 =-16593.879 grad(E)=1.504 E(BOND)=540.632 E(ANGL)=228.946 | | E(DIHE)=2260.544 E(IMPR)=64.506 E(VDW )=1367.537 E(ELEC)=-21087.113 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=26.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16593.924 grad(E)=1.630 E(BOND)=540.648 E(ANGL)=229.011 | | E(DIHE)=2260.540 E(IMPR)=64.726 E(VDW )=1367.622 E(ELEC)=-21087.575 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=26.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16598.755 grad(E)=1.075 E(BOND)=539.023 E(ANGL)=228.569 | | E(DIHE)=2260.150 E(IMPR)=64.078 E(VDW )=1368.163 E(ELEC)=-21090.081 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=26.398 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16599.413 grad(E)=1.400 E(BOND)=538.784 E(ANGL)=228.666 | | E(DIHE)=2259.963 E(IMPR)=64.595 E(VDW )=1368.504 E(ELEC)=-21091.407 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=26.496 | | 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= 0.0003 ----------------------- | Etotal =-16603.332 grad(E)=1.667 E(BOND)=537.489 E(ANGL)=228.220 | | E(DIHE)=2259.722 E(IMPR)=64.330 E(VDW )=1369.189 E(ELEC)=-21093.763 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=26.657 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16603.335 grad(E)=1.619 E(BOND)=537.501 E(ANGL)=228.215 | | E(DIHE)=2259.728 E(IMPR)=64.270 E(VDW )=1369.167 E(ELEC)=-21093.696 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=26.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16606.884 grad(E)=1.902 E(BOND)=537.040 E(ANGL)=227.819 | | E(DIHE)=2259.351 E(IMPR)=64.793 E(VDW )=1369.937 E(ELEC)=-21097.323 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=26.797 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16606.917 grad(E)=1.731 E(BOND)=537.025 E(ANGL)=227.813 | | E(DIHE)=2259.382 E(IMPR)=64.513 E(VDW )=1369.863 E(ELEC)=-21097.010 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=26.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16611.975 grad(E)=1.091 E(BOND)=537.168 E(ANGL)=227.545 | | E(DIHE)=2259.177 E(IMPR)=63.497 E(VDW )=1370.848 E(ELEC)=-21101.808 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=26.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16613.011 grad(E)=1.398 E(BOND)=538.072 E(ANGL)=227.875 | | E(DIHE)=2259.053 E(IMPR)=63.825 E(VDW )=1371.636 E(ELEC)=-21105.158 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=26.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16617.705 grad(E)=1.381 E(BOND)=538.646 E(ANGL)=227.890 | | E(DIHE)=2259.023 E(IMPR)=63.512 E(VDW )=1373.144 E(ELEC)=-21111.808 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=27.116 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16617.859 grad(E)=1.652 E(BOND)=539.018 E(ANGL)=228.041 | | E(DIHE)=2259.023 E(IMPR)=63.862 E(VDW )=1373.500 E(ELEC)=-21113.242 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=27.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16621.153 grad(E)=1.842 E(BOND)=540.626 E(ANGL)=228.539 | | E(DIHE)=2258.575 E(IMPR)=64.093 E(VDW )=1375.392 E(ELEC)=-21120.445 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=27.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16621.530 grad(E)=1.336 E(BOND)=539.992 E(ANGL)=228.273 | | E(DIHE)=2258.677 E(IMPR)=63.297 E(VDW )=1374.901 E(ELEC)=-21118.702 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=27.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16624.933 grad(E)=1.006 E(BOND)=539.625 E(ANGL)=227.313 | | E(DIHE)=2258.659 E(IMPR)=62.867 E(VDW )=1375.715 E(ELEC)=-21121.098 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=27.308 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16625.658 grad(E)=1.438 E(BOND)=539.923 E(ANGL)=226.955 | | E(DIHE)=2258.661 E(IMPR)=63.287 E(VDW )=1376.358 E(ELEC)=-21122.815 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=27.347 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16627.177 grad(E)=2.266 E(BOND)=540.794 E(ANGL)=225.947 | | E(DIHE)=2258.820 E(IMPR)=64.173 E(VDW )=1377.821 E(ELEC)=-21126.839 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=27.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16628.187 grad(E)=1.275 E(BOND)=540.161 E(ANGL)=226.161 | | E(DIHE)=2258.751 E(IMPR)=62.756 E(VDW )=1377.220 E(ELEC)=-21125.286 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=27.363 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16630.909 grad(E)=0.862 E(BOND)=540.281 E(ANGL)=225.629 | | E(DIHE)=2258.756 E(IMPR)=62.211 E(VDW )=1377.876 E(ELEC)=-21127.798 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=27.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16631.304 grad(E)=1.139 E(BOND)=540.673 E(ANGL)=225.548 | | E(DIHE)=2258.768 E(IMPR)=62.421 E(VDW )=1378.269 E(ELEC)=-21129.179 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=27.332 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16634.195 grad(E)=1.146 E(BOND)=540.621 E(ANGL)=225.456 | | E(DIHE)=2258.704 E(IMPR)=62.235 E(VDW )=1379.127 E(ELEC)=-21132.295 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=27.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16634.281 grad(E)=1.360 E(BOND)=540.729 E(ANGL)=225.518 | | E(DIHE)=2258.699 E(IMPR)=62.475 E(VDW )=1379.316 E(ELEC)=-21132.929 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=27.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16636.616 grad(E)=1.667 E(BOND)=540.076 E(ANGL)=225.412 | | E(DIHE)=2258.427 E(IMPR)=63.266 E(VDW )=1380.440 E(ELEC)=-21135.838 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=27.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16636.730 grad(E)=1.350 E(BOND)=540.099 E(ANGL)=225.361 | | E(DIHE)=2258.473 E(IMPR)=62.780 E(VDW )=1380.228 E(ELEC)=-21135.324 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=27.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16639.419 grad(E)=0.989 E(BOND)=538.953 E(ANGL)=224.963 | | E(DIHE)=2258.259 E(IMPR)=62.552 E(VDW )=1381.265 E(ELEC)=-21137.002 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=27.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16639.450 grad(E)=1.097 E(BOND)=538.888 E(ANGL)=224.961 | | E(DIHE)=2258.237 E(IMPR)=62.683 E(VDW )=1381.399 E(ELEC)=-21137.204 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=27.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16641.266 grad(E)=1.097 E(BOND)=537.957 E(ANGL)=224.362 | | E(DIHE)=2258.280 E(IMPR)=62.505 E(VDW )=1382.305 E(ELEC)=-21138.433 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=27.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16641.266 grad(E)=1.112 E(BOND)=537.950 E(ANGL)=224.357 | | E(DIHE)=2258.281 E(IMPR)=62.518 E(VDW )=1382.318 E(ELEC)=-21138.449 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=27.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16643.114 grad(E)=0.905 E(BOND)=537.653 E(ANGL)=223.900 | | E(DIHE)=2258.382 E(IMPR)=62.221 E(VDW )=1383.360 E(ELEC)=-21140.533 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=27.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16643.115 grad(E)=0.921 E(BOND)=537.656 E(ANGL)=223.896 | | E(DIHE)=2258.384 E(IMPR)=62.233 E(VDW )=1383.379 E(ELEC)=-21140.570 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=27.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16644.770 grad(E)=0.814 E(BOND)=537.893 E(ANGL)=223.989 | | E(DIHE)=2258.476 E(IMPR)=62.099 E(VDW )=1384.109 E(ELEC)=-21143.095 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=27.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16644.926 grad(E)=1.088 E(BOND)=538.122 E(ANGL)=224.114 | | E(DIHE)=2258.519 E(IMPR)=62.334 E(VDW )=1384.425 E(ELEC)=-21144.146 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=27.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16646.638 grad(E)=1.050 E(BOND)=538.923 E(ANGL)=224.130 | | E(DIHE)=2258.699 E(IMPR)=62.110 E(VDW )=1385.527 E(ELEC)=-21147.609 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=27.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16646.643 grad(E)=0.993 E(BOND)=538.862 E(ANGL)=224.117 | | E(DIHE)=2258.689 E(IMPR)=62.061 E(VDW )=1385.467 E(ELEC)=-21147.427 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=27.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16648.641 grad(E)=0.708 E(BOND)=538.948 E(ANGL)=223.483 | | E(DIHE)=2258.875 E(IMPR)=61.676 E(VDW )=1386.281 E(ELEC)=-21149.591 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=27.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16649.005 grad(E)=0.971 E(BOND)=539.287 E(ANGL)=223.269 | | E(DIHE)=2259.010 E(IMPR)=61.817 E(VDW )=1386.836 E(ELEC)=-21150.986 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=27.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16649.994 grad(E)=1.780 E(BOND)=539.781 E(ANGL)=222.774 | | E(DIHE)=2258.938 E(IMPR)=62.977 E(VDW )=1388.182 E(ELEC)=-21154.417 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=27.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-16650.457 grad(E)=1.081 E(BOND)=539.444 E(ANGL)=222.842 | | E(DIHE)=2258.957 E(IMPR)=62.038 E(VDW )=1387.678 E(ELEC)=-21153.181 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=27.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16652.028 grad(E)=0.843 E(BOND)=539.816 E(ANGL)=222.584 | | E(DIHE)=2258.932 E(IMPR)=62.058 E(VDW )=1388.650 E(ELEC)=-21155.699 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=27.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16652.039 grad(E)=0.912 E(BOND)=539.882 E(ANGL)=222.580 | | E(DIHE)=2258.931 E(IMPR)=62.133 E(VDW )=1388.740 E(ELEC)=-21155.925 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=27.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16653.672 grad(E)=0.651 E(BOND)=540.374 E(ANGL)=222.793 | | E(DIHE)=2258.869 E(IMPR)=61.730 E(VDW )=1389.578 E(ELEC)=-21158.556 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=27.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16654.046 grad(E)=0.914 E(BOND)=540.995 E(ANGL)=223.112 | | E(DIHE)=2258.835 E(IMPR)=61.833 E(VDW )=1390.241 E(ELEC)=-21160.547 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=26.988 | | E(COUP)=0.000 E(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 =-16655.698 grad(E)=1.228 E(BOND)=541.636 E(ANGL)=223.208 | | E(DIHE)=2258.735 E(IMPR)=61.888 E(VDW )=1391.897 E(ELEC)=-21164.706 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=26.988 | | E(COUP)=0.000 E(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 =-16655.751 grad(E)=1.036 E(BOND)=541.467 E(ANGL)=223.147 | | E(DIHE)=2258.748 E(IMPR)=61.716 E(VDW )=1391.641 E(ELEC)=-21164.086 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=26.988 | | E(COUP)=0.000 E(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 =-16656.983 grad(E)=1.172 E(BOND)=541.341 E(ANGL)=222.631 | | E(DIHE)=2258.858 E(IMPR)=61.942 E(VDW )=1393.252 E(ELEC)=-21166.723 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=27.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16657.086 grad(E)=0.890 E(BOND)=541.305 E(ANGL)=222.701 | | E(DIHE)=2258.830 E(IMPR)=61.644 E(VDW )=1392.894 E(ELEC)=-21166.152 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=27.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16658.525 grad(E)=0.636 E(BOND)=540.492 E(ANGL)=222.240 | | E(DIHE)=2259.028 E(IMPR)=61.375 E(VDW )=1393.934 E(ELEC)=-21167.211 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=27.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-16658.911 grad(E)=0.901 E(BOND)=540.057 E(ANGL)=222.017 | | E(DIHE)=2259.203 E(IMPR)=61.511 E(VDW )=1394.847 E(ELEC)=-21168.109 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=27.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16659.789 grad(E)=1.409 E(BOND)=539.431 E(ANGL)=222.011 | | E(DIHE)=2259.261 E(IMPR)=62.154 E(VDW )=1396.883 E(ELEC)=-21171.158 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=27.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-16660.113 grad(E)=0.875 E(BOND)=539.538 E(ANGL)=221.941 | | E(DIHE)=2259.237 E(IMPR)=61.513 E(VDW )=1396.173 E(ELEC)=-21170.119 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=27.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16661.555 grad(E)=0.577 E(BOND)=539.442 E(ANGL)=222.141 | | E(DIHE)=2259.210 E(IMPR)=61.207 E(VDW )=1397.477 E(ELEC)=-21172.846 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=27.308 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16661.680 grad(E)=0.724 E(BOND)=539.549 E(ANGL)=222.313 | | E(DIHE)=2259.202 E(IMPR)=61.267 E(VDW )=1398.004 E(ELEC)=-21173.918 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=27.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16662.973 grad(E)=0.723 E(BOND)=539.347 E(ANGL)=222.325 | | E(DIHE)=2259.320 E(IMPR)=61.138 E(VDW )=1399.327 E(ELEC)=-21176.474 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=27.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16663.027 grad(E)=0.886 E(BOND)=539.371 E(ANGL)=222.375 | | E(DIHE)=2259.353 E(IMPR)=61.239 E(VDW )=1399.667 E(ELEC)=-21177.116 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=27.490 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16663.898 grad(E)=1.219 E(BOND)=539.455 E(ANGL)=222.267 | | E(DIHE)=2259.160 E(IMPR)=61.610 E(VDW )=1401.436 E(ELEC)=-21179.969 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=27.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-16664.023 grad(E)=0.870 E(BOND)=539.369 E(ANGL)=222.256 | | E(DIHE)=2259.208 E(IMPR)=61.277 E(VDW )=1400.966 E(ELEC)=-21179.225 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=27.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16665.206 grad(E)=0.668 E(BOND)=539.457 E(ANGL)=221.892 | | E(DIHE)=2259.059 E(IMPR)=61.188 E(VDW )=1402.299 E(ELEC)=-21181.230 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=27.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16665.284 grad(E)=0.838 E(BOND)=539.556 E(ANGL)=221.818 | | E(DIHE)=2259.014 E(IMPR)=61.339 E(VDW )=1402.747 E(ELEC)=-21181.889 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=27.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16666.522 grad(E)=0.802 E(BOND)=540.186 E(ANGL)=221.556 | | E(DIHE)=2258.958 E(IMPR)=61.155 E(VDW )=1404.458 E(ELEC)=-21185.084 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=27.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16666.525 grad(E)=0.845 E(BOND)=540.236 E(ANGL)=221.552 | | E(DIHE)=2258.955 E(IMPR)=61.182 E(VDW )=1404.555 E(ELEC)=-21185.260 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=27.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16667.390 grad(E)=1.031 E(BOND)=541.219 E(ANGL)=221.650 | | E(DIHE)=2258.814 E(IMPR)=61.339 E(VDW )=1406.474 E(ELEC)=-21189.298 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=27.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16667.477 grad(E)=0.766 E(BOND)=540.940 E(ANGL)=221.592 | | E(DIHE)=2258.844 E(IMPR)=61.110 E(VDW )=1406.021 E(ELEC)=-21188.359 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=27.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16668.470 grad(E)=0.614 E(BOND)=541.330 E(ANGL)=221.626 | | E(DIHE)=2258.826 E(IMPR)=61.049 E(VDW )=1407.258 E(ELEC)=-21190.945 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=27.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16668.554 grad(E)=0.797 E(BOND)=541.565 E(ANGL)=221.687 | | E(DIHE)=2258.821 E(IMPR)=61.181 E(VDW )=1407.746 E(ELEC)=-21191.950 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=27.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16669.439 grad(E)=0.914 E(BOND)=541.796 E(ANGL)=221.672 | | E(DIHE)=2258.804 E(IMPR)=61.313 E(VDW )=1409.555 E(ELEC)=-21194.865 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=27.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16669.468 grad(E)=0.767 E(BOND)=541.732 E(ANGL)=221.656 | | E(DIHE)=2258.806 E(IMPR)=61.184 E(VDW )=1409.278 E(ELEC)=-21194.425 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=27.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16670.629 grad(E)=0.555 E(BOND)=541.363 E(ANGL)=221.464 | | E(DIHE)=2258.818 E(IMPR)=60.935 E(VDW )=1410.734 E(ELEC)=-21196.145 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=27.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16670.815 grad(E)=0.756 E(BOND)=541.299 E(ANGL)=221.454 | | E(DIHE)=2258.830 E(IMPR)=61.000 E(VDW )=1411.609 E(ELEC)=-21197.159 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=27.621 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16671.535 grad(E)=1.352 E(BOND)=540.821 E(ANGL)=221.491 | | E(DIHE)=2258.869 E(IMPR)=61.510 E(VDW )=1413.787 E(ELEC)=-21200.178 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=27.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-16671.721 grad(E)=0.900 E(BOND)=540.895 E(ANGL)=221.429 | | E(DIHE)=2258.855 E(IMPR)=61.080 E(VDW )=1413.100 E(ELEC)=-21199.239 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=27.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16672.798 grad(E)=0.561 E(BOND)=540.669 E(ANGL)=221.510 | | E(DIHE)=2258.914 E(IMPR)=60.873 E(VDW )=1414.609 E(ELEC)=-21201.546 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=27.528 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16672.838 grad(E)=0.655 E(BOND)=540.675 E(ANGL)=221.566 | | E(DIHE)=2258.929 E(IMPR)=60.929 E(VDW )=1414.966 E(ELEC)=-21202.081 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=27.519 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16673.733 grad(E)=0.461 E(BOND)=540.517 E(ANGL)=221.617 | | E(DIHE)=2258.949 E(IMPR)=60.814 E(VDW )=1415.964 E(ELEC)=-21203.675 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=27.502 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-16674.015 grad(E)=0.649 E(BOND)=540.561 E(ANGL)=221.784 | | E(DIHE)=2258.978 E(IMPR)=60.930 E(VDW )=1416.938 E(ELEC)=-21205.202 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=27.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-16674.770 grad(E)=0.969 E(BOND)=540.397 E(ANGL)=221.355 | | E(DIHE)=2258.924 E(IMPR)=61.198 E(VDW )=1418.931 E(ELEC)=-21207.652 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=27.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-16674.871 grad(E)=0.703 E(BOND)=540.372 E(ANGL)=221.421 | | E(DIHE)=2258.934 E(IMPR)=60.958 E(VDW )=1418.416 E(ELEC)=-21207.028 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=27.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16675.653 grad(E)=0.770 E(BOND)=540.187 E(ANGL)=221.004 | | E(DIHE)=2258.859 E(IMPR)=60.802 E(VDW )=1419.896 E(ELEC)=-21208.621 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=27.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16675.658 grad(E)=0.707 E(BOND)=540.188 E(ANGL)=221.027 | | E(DIHE)=2258.865 E(IMPR)=60.772 E(VDW )=1419.778 E(ELEC)=-21208.496 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=27.466 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16676.586 grad(E)=0.600 E(BOND)=540.253 E(ANGL)=220.755 | | E(DIHE)=2258.861 E(IMPR)=60.572 E(VDW )=1421.078 E(ELEC)=-21210.375 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=27.453 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16676.616 grad(E)=0.713 E(BOND)=540.309 E(ANGL)=220.725 | | E(DIHE)=2258.862 E(IMPR)=60.619 E(VDW )=1421.361 E(ELEC)=-21210.778 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=27.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16677.355 grad(E)=0.950 E(BOND)=540.912 E(ANGL)=220.612 | | E(DIHE)=2258.890 E(IMPR)=61.011 E(VDW )=1422.856 E(ELEC)=-21213.790 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=27.429 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-16677.395 grad(E)=0.764 E(BOND)=540.767 E(ANGL)=220.610 | | E(DIHE)=2258.884 E(IMPR)=60.823 E(VDW )=1422.575 E(ELEC)=-21213.232 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=27.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16678.355 grad(E)=0.518 E(BOND)=541.306 E(ANGL)=220.544 | | E(DIHE)=2258.903 E(IMPR)=60.916 E(VDW )=1423.666 E(ELEC)=-21215.763 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=27.422 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16678.409 grad(E)=0.635 E(BOND)=541.535 E(ANGL)=220.565 | | E(DIHE)=2258.912 E(IMPR)=61.059 E(VDW )=1424.000 E(ELEC)=-21216.522 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=27.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16679.252 grad(E)=0.649 E(BOND)=541.463 E(ANGL)=220.404 | | E(DIHE)=2258.830 E(IMPR)=61.084 E(VDW )=1424.967 E(ELEC)=-21218.132 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=27.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16679.294 grad(E)=0.809 E(BOND)=541.492 E(ANGL)=220.391 | | E(DIHE)=2258.809 E(IMPR)=61.192 E(VDW )=1425.237 E(ELEC)=-21218.575 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=27.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16679.933 grad(E)=0.811 E(BOND)=541.491 E(ANGL)=220.345 | | E(DIHE)=2258.673 E(IMPR)=61.189 E(VDW )=1426.485 E(ELEC)=-21220.355 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=27.395 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16679.986 grad(E)=0.612 E(BOND)=541.456 E(ANGL)=220.333 | | E(DIHE)=2258.701 E(IMPR)=61.063 E(VDW )=1426.212 E(ELEC)=-21219.971 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=27.398 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16680.619 grad(E)=0.453 E(BOND)=541.441 E(ANGL)=220.183 | | E(DIHE)=2258.743 E(IMPR)=60.977 E(VDW )=1426.749 E(ELEC)=-21220.840 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=27.380 | | 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= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-16680.969 grad(E)=0.661 E(BOND)=541.634 E(ANGL)=220.079 | | E(DIHE)=2258.812 E(IMPR)=61.065 E(VDW )=1427.560 E(ELEC)=-21222.122 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=27.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16681.445 grad(E)=1.173 E(BOND)=542.260 E(ANGL)=220.328 | | E(DIHE)=2258.723 E(IMPR)=61.362 E(VDW )=1428.712 E(ELEC)=-21224.811 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=27.322 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-16681.618 grad(E)=0.740 E(BOND)=541.995 E(ANGL)=220.205 | | E(DIHE)=2258.752 E(IMPR)=61.027 E(VDW )=1428.315 E(ELEC)=-21223.898 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=27.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16682.468 grad(E)=0.533 E(BOND)=542.294 E(ANGL)=220.328 | | E(DIHE)=2258.655 E(IMPR)=60.810 E(VDW )=1429.022 E(ELEC)=-21225.646 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=27.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16682.559 grad(E)=0.694 E(BOND)=542.511 E(ANGL)=220.438 | | E(DIHE)=2258.614 E(IMPR)=60.851 E(VDW )=1429.349 E(ELEC)=-21226.431 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=27.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16683.186 grad(E)=0.865 E(BOND)=542.378 E(ANGL)=220.423 | | E(DIHE)=2258.592 E(IMPR)=60.898 E(VDW )=1430.334 E(ELEC)=-21227.927 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=27.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16683.226 grad(E)=0.683 E(BOND)=542.377 E(ANGL)=220.405 | | E(DIHE)=2258.595 E(IMPR)=60.781 E(VDW )=1430.139 E(ELEC)=-21227.636 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=27.318 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16684.002 grad(E)=0.507 E(BOND)=541.875 E(ANGL)=220.362 | | E(DIHE)=2258.470 E(IMPR)=60.780 E(VDW )=1430.993 E(ELEC)=-21228.497 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=27.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16684.027 grad(E)=0.600 E(BOND)=541.806 E(ANGL)=220.381 | | E(DIHE)=2258.444 E(IMPR)=60.847 E(VDW )=1431.180 E(ELEC)=-21228.682 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=27.346 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16684.647 grad(E)=0.638 E(BOND)=541.498 E(ANGL)=220.317 | | E(DIHE)=2258.414 E(IMPR)=60.861 E(VDW )=1432.038 E(ELEC)=-21229.737 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=27.363 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16684.648 grad(E)=0.656 E(BOND)=541.493 E(ANGL)=220.317 | | E(DIHE)=2258.413 E(IMPR)=60.872 E(VDW )=1432.064 E(ELEC)=-21229.767 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=27.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16685.309 grad(E)=0.568 E(BOND)=541.471 E(ANGL)=220.502 | | E(DIHE)=2258.451 E(IMPR)=60.610 E(VDW )=1432.942 E(ELEC)=-21231.307 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=27.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16685.312 grad(E)=0.607 E(BOND)=541.479 E(ANGL)=220.521 | | E(DIHE)=2258.454 E(IMPR)=60.617 E(VDW )=1433.004 E(ELEC)=-21231.414 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=27.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16686.042 grad(E)=0.439 E(BOND)=541.480 E(ANGL)=220.677 | | E(DIHE)=2258.372 E(IMPR)=60.491 E(VDW )=1433.829 E(ELEC)=-21232.978 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=27.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16686.116 grad(E)=0.570 E(BOND)=541.549 E(ANGL)=220.788 | | E(DIHE)=2258.344 E(IMPR)=60.551 E(VDW )=1434.193 E(ELEC)=-21233.657 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=27.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16686.911 grad(E)=0.564 E(BOND)=541.298 E(ANGL)=220.682 | | E(DIHE)=2258.269 E(IMPR)=60.612 E(VDW )=1435.282 E(ELEC)=-21235.053 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=27.367 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16686.923 grad(E)=0.636 E(BOND)=541.294 E(ANGL)=220.686 | | E(DIHE)=2258.260 E(IMPR)=60.661 E(VDW )=1435.435 E(ELEC)=-21235.246 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=27.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16687.276 grad(E)=1.063 E(BOND)=541.370 E(ANGL)=220.567 | | E(DIHE)=2258.163 E(IMPR)=60.943 E(VDW )=1436.536 E(ELEC)=-21236.786 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=27.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-16687.440 grad(E)=0.639 E(BOND)=541.299 E(ANGL)=220.579 | | E(DIHE)=2258.197 E(IMPR)=60.634 E(VDW )=1436.136 E(ELEC)=-21236.234 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=27.365 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16688.139 grad(E)=0.427 E(BOND)=541.518 E(ANGL)=220.352 | | E(DIHE)=2258.128 E(IMPR)=60.530 E(VDW )=1436.752 E(ELEC)=-21237.404 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=27.361 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16688.249 grad(E)=0.559 E(BOND)=541.746 E(ANGL)=220.280 | | E(DIHE)=2258.092 E(IMPR)=60.590 E(VDW )=1437.118 E(ELEC)=-21238.082 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=27.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16688.858 grad(E)=0.673 E(BOND)=542.246 E(ANGL)=220.363 | | E(DIHE)=2258.062 E(IMPR)=60.633 E(VDW )=1437.850 E(ELEC)=-21240.037 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=27.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16688.858 grad(E)=0.655 E(BOND)=542.230 E(ANGL)=220.358 | | E(DIHE)=2258.063 E(IMPR)=60.622 E(VDW )=1437.830 E(ELEC)=-21239.985 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=27.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16689.434 grad(E)=0.607 E(BOND)=542.579 E(ANGL)=220.535 | | E(DIHE)=2258.058 E(IMPR)=60.570 E(VDW )=1438.566 E(ELEC)=-21241.744 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=27.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16689.436 grad(E)=0.574 E(BOND)=542.554 E(ANGL)=220.522 | | E(DIHE)=2258.058 E(IMPR)=60.554 E(VDW )=1438.527 E(ELEC)=-21241.652 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=27.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16689.994 grad(E)=0.495 E(BOND)=542.386 E(ANGL)=220.409 | | E(DIHE)=2258.038 E(IMPR)=60.515 E(VDW )=1439.070 E(ELEC)=-21242.406 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=27.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16690.033 grad(E)=0.634 E(BOND)=542.362 E(ANGL)=220.391 | | E(DIHE)=2258.032 E(IMPR)=60.595 E(VDW )=1439.255 E(ELEC)=-21242.660 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=27.367 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16690.623 grad(E)=0.571 E(BOND)=541.944 E(ANGL)=220.054 | | E(DIHE)=2258.147 E(IMPR)=60.444 E(VDW )=1439.970 E(ELEC)=-21243.208 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=27.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16690.623 grad(E)=0.564 E(BOND)=541.947 E(ANGL)=220.056 | | E(DIHE)=2258.146 E(IMPR)=60.442 E(VDW )=1439.962 E(ELEC)=-21243.202 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=27.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16691.221 grad(E)=0.436 E(BOND)=541.610 E(ANGL)=219.866 | | E(DIHE)=2258.193 E(IMPR)=60.290 E(VDW )=1440.437 E(ELEC)=-21243.676 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=27.361 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16691.266 grad(E)=0.557 E(BOND)=541.531 E(ANGL)=219.826 | | E(DIHE)=2258.213 E(IMPR)=60.326 E(VDW )=1440.611 E(ELEC)=-21243.845 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=27.357 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-16691.741 grad(E)=0.833 E(BOND)=541.464 E(ANGL)=219.988 | | E(DIHE)=2258.180 E(IMPR)=60.437 E(VDW )=1441.192 E(ELEC)=-21245.009 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=27.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-16691.770 grad(E)=0.663 E(BOND)=541.452 E(ANGL)=219.941 | | E(DIHE)=2258.186 E(IMPR)=60.338 E(VDW )=1441.078 E(ELEC)=-21244.785 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=27.323 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16692.307 grad(E)=0.471 E(BOND)=541.597 E(ANGL)=220.131 | | E(DIHE)=2258.208 E(IMPR)=60.176 E(VDW )=1441.567 E(ELEC)=-21245.916 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=27.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16692.309 grad(E)=0.501 E(BOND)=541.615 E(ANGL)=220.149 | | E(DIHE)=2258.210 E(IMPR)=60.185 E(VDW )=1441.602 E(ELEC)=-21245.995 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=27.281 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16692.781 grad(E)=0.366 E(BOND)=541.651 E(ANGL)=220.121 | | E(DIHE)=2258.197 E(IMPR)=60.127 E(VDW )=1441.865 E(ELEC)=-21246.644 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=27.267 | | 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= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-16692.954 grad(E)=0.535 E(BOND)=541.799 E(ANGL)=220.154 | | E(DIHE)=2258.186 E(IMPR)=60.209 E(VDW )=1442.154 E(ELEC)=-21247.337 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=27.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-16693.290 grad(E)=0.844 E(BOND)=541.799 E(ANGL)=220.048 | | E(DIHE)=2258.041 E(IMPR)=60.534 E(VDW )=1442.648 E(ELEC)=-21248.244 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=27.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-16693.390 grad(E)=0.545 E(BOND)=541.763 E(ANGL)=220.060 | | E(DIHE)=2258.087 E(IMPR)=60.286 E(VDW )=1442.486 E(ELEC)=-21247.952 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=27.238 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16693.929 grad(E)=0.422 E(BOND)=541.655 E(ANGL)=219.865 | | E(DIHE)=2258.134 E(IMPR)=60.206 E(VDW )=1442.810 E(ELEC)=-21248.457 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=27.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16693.961 grad(E)=0.526 E(BOND)=541.660 E(ANGL)=219.828 | | E(DIHE)=2258.149 E(IMPR)=60.247 E(VDW )=1442.913 E(ELEC)=-21248.613 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=27.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16694.357 grad(E)=0.723 E(BOND)=541.938 E(ANGL)=219.773 | | E(DIHE)=2258.291 E(IMPR)=60.306 E(VDW )=1443.314 E(ELEC)=-21249.738 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=27.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16694.384 grad(E)=0.568 E(BOND)=541.863 E(ANGL)=219.772 | | E(DIHE)=2258.261 E(IMPR)=60.222 E(VDW )=1443.232 E(ELEC)=-21249.512 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16694.891 grad(E)=0.403 E(BOND)=542.265 E(ANGL)=219.734 | | E(DIHE)=2258.330 E(IMPR)=60.190 E(VDW )=1443.615 E(ELEC)=-21250.730 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=27.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16694.911 grad(E)=0.481 E(BOND)=542.389 E(ANGL)=219.742 | | E(DIHE)=2258.348 E(IMPR)=60.238 E(VDW )=1443.711 E(ELEC)=-21251.027 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=27.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16695.402 grad(E)=0.424 E(BOND)=542.572 E(ANGL)=219.670 | | E(DIHE)=2258.313 E(IMPR)=60.219 E(VDW )=1444.064 E(ELEC)=-21251.936 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=27.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16695.451 grad(E)=0.569 E(BOND)=542.695 E(ANGL)=219.665 | | E(DIHE)=2258.299 E(IMPR)=60.295 E(VDW )=1444.219 E(ELEC)=-21252.326 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=27.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16695.770 grad(E)=0.775 E(BOND)=542.685 E(ANGL)=219.495 | | E(DIHE)=2258.394 E(IMPR)=60.269 E(VDW )=1444.743 E(ELEC)=-21253.083 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=27.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16695.834 grad(E)=0.529 E(BOND)=542.659 E(ANGL)=219.524 | | E(DIHE)=2258.366 E(IMPR)=60.174 E(VDW )=1444.589 E(ELEC)=-21252.865 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=27.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16696.287 grad(E)=0.369 E(BOND)=542.404 E(ANGL)=219.353 | | E(DIHE)=2258.451 E(IMPR)=60.018 E(VDW )=1444.909 E(ELEC)=-21253.145 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=27.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16696.340 grad(E)=0.487 E(BOND)=542.323 E(ANGL)=219.298 | | E(DIHE)=2258.493 E(IMPR)=60.033 E(VDW )=1445.065 E(ELEC)=-21253.277 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=27.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16696.824 grad(E)=0.444 E(BOND)=542.211 E(ANGL)=219.154 | | E(DIHE)=2258.428 E(IMPR)=60.060 E(VDW )=1445.453 E(ELEC)=-21253.869 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=27.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16696.836 grad(E)=0.518 E(BOND)=542.211 E(ANGL)=219.140 | | E(DIHE)=2258.416 E(IMPR)=60.105 E(VDW )=1445.527 E(ELEC)=-21253.978 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=27.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16697.082 grad(E)=0.815 E(BOND)=542.339 E(ANGL)=219.119 | | E(DIHE)=2258.241 E(IMPR)=60.491 E(VDW )=1445.903 E(ELEC)=-21254.965 | | E(HARM)=0.000 E(CDIH)=4.647 E(NCS )=0.000 E(NOE )=27.144 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16697.166 grad(E)=0.517 E(BOND)=542.270 E(ANGL)=219.107 | | E(DIHE)=2258.299 E(IMPR)=60.244 E(VDW )=1445.774 E(ELEC)=-21254.636 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=27.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16697.618 grad(E)=0.357 E(BOND)=542.286 E(ANGL)=219.197 | | E(DIHE)=2258.266 E(IMPR)=60.157 E(VDW )=1445.958 E(ELEC)=-21255.282 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=27.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16697.689 grad(E)=0.482 E(BOND)=542.354 E(ANGL)=219.287 | | E(DIHE)=2258.249 E(IMPR)=60.194 E(VDW )=1446.070 E(ELEC)=-21255.660 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=27.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16698.003 grad(E)=0.694 E(BOND)=542.008 E(ANGL)=219.210 | | E(DIHE)=2258.412 E(IMPR)=60.124 E(VDW )=1446.316 E(ELEC)=-21255.829 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=27.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16698.032 grad(E)=0.528 E(BOND)=542.069 E(ANGL)=219.216 | | E(DIHE)=2258.375 E(IMPR)=60.072 E(VDW )=1446.259 E(ELEC)=-21255.791 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=27.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16698.442 grad(E)=0.369 E(BOND)=541.688 E(ANGL)=219.018 | | E(DIHE)=2258.398 E(IMPR)=60.010 E(VDW )=1446.414 E(ELEC)=-21255.670 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=27.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16698.458 grad(E)=0.439 E(BOND)=541.618 E(ANGL)=218.984 | | E(DIHE)=2258.405 E(IMPR)=60.038 E(VDW )=1446.453 E(ELEC)=-21255.640 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=27.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16698.821 grad(E)=0.394 E(BOND)=541.548 E(ANGL)=218.947 | | E(DIHE)=2258.332 E(IMPR)=60.017 E(VDW )=1446.453 E(ELEC)=-21255.805 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=27.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16698.840 grad(E)=0.490 E(BOND)=541.548 E(ANGL)=218.949 | | E(DIHE)=2258.312 E(IMPR)=60.058 E(VDW )=1446.455 E(ELEC)=-21255.851 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=27.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16699.206 grad(E)=0.441 E(BOND)=541.817 E(ANGL)=218.928 | | E(DIHE)=2258.380 E(IMPR)=59.868 E(VDW )=1446.400 E(ELEC)=-21256.320 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=27.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16699.206 grad(E)=0.424 E(BOND)=541.803 E(ANGL)=218.927 | | E(DIHE)=2258.377 E(IMPR)=59.867 E(VDW )=1446.402 E(ELEC)=-21256.302 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=27.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16699.591 grad(E)=0.323 E(BOND)=542.006 E(ANGL)=218.893 | | E(DIHE)=2258.396 E(IMPR)=59.795 E(VDW )=1446.337 E(ELEC)=-21256.722 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=27.090 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16699.648 grad(E)=0.444 E(BOND)=542.168 E(ANGL)=218.903 | | E(DIHE)=2258.409 E(IMPR)=59.827 E(VDW )=1446.305 E(ELEC)=-21256.955 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=27.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16699.969 grad(E)=0.646 E(BOND)=542.401 E(ANGL)=218.688 | | E(DIHE)=2258.349 E(IMPR)=59.843 E(VDW )=1446.100 E(ELEC)=-21257.004 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=27.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16699.994 grad(E)=0.500 E(BOND)=542.331 E(ANGL)=218.722 | | E(DIHE)=2258.361 E(IMPR)=59.781 E(VDW )=1446.142 E(ELEC)=-21256.994 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=27.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16700.318 grad(E)=0.473 E(BOND)=542.415 E(ANGL)=218.540 | | E(DIHE)=2258.242 E(IMPR)=59.776 E(VDW )=1445.934 E(ELEC)=-21256.877 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=27.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16700.320 grad(E)=0.442 E(BOND)=542.406 E(ANGL)=218.549 | | E(DIHE)=2258.249 E(IMPR)=59.762 E(VDW )=1445.946 E(ELEC)=-21256.884 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=27.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16700.673 grad(E)=0.315 E(BOND)=542.411 E(ANGL)=218.579 | | E(DIHE)=2258.242 E(IMPR)=59.606 E(VDW )=1445.780 E(ELEC)=-21256.950 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=27.051 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16700.739 grad(E)=0.430 E(BOND)=542.467 E(ANGL)=218.629 | | E(DIHE)=2258.239 E(IMPR)=59.578 E(VDW )=1445.675 E(ELEC)=-21256.993 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=27.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16700.976 grad(E)=0.700 E(BOND)=542.535 E(ANGL)=219.000 | | E(DIHE)=2258.272 E(IMPR)=59.585 E(VDW )=1445.487 E(ELEC)=-21257.487 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=27.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16701.024 grad(E)=0.481 E(BOND)=542.495 E(ANGL)=218.879 | | E(DIHE)=2258.262 E(IMPR)=59.503 E(VDW )=1445.540 E(ELEC)=-21257.344 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=27.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16701.374 grad(E)=0.337 E(BOND)=542.485 E(ANGL)=219.121 | | E(DIHE)=2258.278 E(IMPR)=59.441 E(VDW )=1445.418 E(ELEC)=-21257.712 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=27.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16701.393 grad(E)=0.410 E(BOND)=542.507 E(ANGL)=219.208 | | E(DIHE)=2258.283 E(IMPR)=59.462 E(VDW )=1445.384 E(ELEC)=-21257.819 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=27.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16701.660 grad(E)=0.471 E(BOND)=542.312 E(ANGL)=219.247 | | E(DIHE)=2258.312 E(IMPR)=59.456 E(VDW )=1445.217 E(ELEC)=-21257.764 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=26.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16701.660 grad(E)=0.462 E(BOND)=542.315 E(ANGL)=219.245 | | E(DIHE)=2258.311 E(IMPR)=59.453 E(VDW )=1445.220 E(ELEC)=-21257.765 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=26.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16702.004 grad(E)=0.309 E(BOND)=542.025 E(ANGL)=219.121 | | E(DIHE)=2258.356 E(IMPR)=59.333 E(VDW )=1445.040 E(ELEC)=-21257.432 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=26.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-16702.036 grad(E)=0.392 E(BOND)=541.940 E(ANGL)=219.092 | | E(DIHE)=2258.376 E(IMPR)=59.333 E(VDW )=1444.969 E(ELEC)=-21257.295 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=26.950 | | 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 | ------------------------------------------------------------------------------- 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. = 0.020, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.998 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.208 E(NOE)= 2.166 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.100 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.270 E(NOE)= 3.651 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.637 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.217 E(NOE)= 2.359 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.434 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.224 E(NOE)= 2.506 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 4 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 4 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 35 ========== set-i-atoms 21 SER HB1 set-j-atoms 22 LEU HN R= 3.826 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.998 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.208 E(NOE)= 2.166 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.100 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.270 E(NOE)= 3.651 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.637 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.217 E(NOE)= 2.359 ========== spectrum 1 restraint 109 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.463 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.434 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.224 E(NOE)= 2.506 ========== spectrum 1 restraint 219 ========== set-i-atoms 48 ARG HD2 set-j-atoms 49 SER HN R= 5.639 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.139 E(NOE)= 0.965 ========== spectrum 1 restraint 246 ========== set-i-atoms 68 GLU HG1 set-j-atoms 72 LYS HG1 R= 7.201 NOE= 0.00 (- 0.00/+ 7.09) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 257 ========== set-i-atoms 72 LYS HN set-j-atoms 72 LYS HG2 R= 4.350 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.518 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.168 E(NOE)= 1.412 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.361 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.131 E(NOE)= 0.862 ========== spectrum 1 restraint 732 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.399 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.149 E(NOE)= 1.109 ========== spectrum 1 restraint 950 ========== set-i-atoms 9 PHE HN set-j-atoms 83 GLN HE21 83 GLN HE22 R= 6.476 NOE= 0.00 (- 0.00/+ 6.37) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 978 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.387 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.167 E(NOE)= 1.392 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.850 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 1262 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HB1 73 ASP HB2 R= 4.706 NOE= 0.00 (- 0.00/+ 4.58) Delta= -0.126 E(NOE)= 0.795 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 16 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 16 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.201769E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.724 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.724009 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.264 1.329 -0.065 1.049 250.000 ( 83 C | 84 N ) 1.278 1.329 -0.051 0.643 250.000 ( 85 C | 86 N ) 1.278 1.329 -0.051 0.643 250.000 ( 96 CA | 96 CB ) 1.594 1.540 0.054 0.721 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186469E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ1 ) 115.512 109.469 6.043 0.556 50.000 ( 14 HN | 14 N | 14 CA ) 113.211 119.237 -6.026 0.553 50.000 ( 13 C | 14 N | 14 HN ) 126.636 119.249 7.387 0.831 50.000 ( 36 HN | 36 N | 36 CA ) 113.695 119.237 -5.542 0.468 50.000 ( 35 C | 36 N | 36 HN ) 124.614 119.249 5.365 0.438 50.000 ( 39 CB | 39 OG1 | 39 HG1 ) 104.190 109.500 -5.310 0.430 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.793 120.002 -5.209 0.413 50.000 ( 56 N | 56 CA | 56 C ) 105.852 111.140 -5.288 2.129 250.000 ( 56 CA | 56 CB | 56 HB2 ) 103.726 109.283 -5.558 0.470 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.865 120.002 -5.136 0.402 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.962 120.002 -5.040 0.387 50.000 ( 63 N | 63 CA | 63 C ) 105.600 111.140 -5.540 2.337 250.000 ( 64 C | 65 N | 65 HN ) 114.157 119.249 -5.092 0.395 50.000 ( 68 HN | 68 N | 68 CA ) 125.872 119.237 6.636 0.671 50.000 ( 68 N | 68 CA | 68 HA ) 101.625 108.051 -6.426 0.629 50.000 ( 68 N | 68 CA | 68 CB ) 117.046 110.476 6.570 3.287 250.000 ( 68 CB | 68 CG | 68 HG2 ) 103.699 108.724 -5.024 0.384 50.000 ( 72 CB | 72 CG | 72 HG2 ) 102.839 108.724 -5.885 0.527 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.586 120.002 -5.416 0.447 50.000 ( 93 CZ | 93 OH | 93 HH ) 104.361 109.498 -5.138 0.402 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.083 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08321 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 170.924 180.000 9.076 2.510 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -171.286 180.000 -8.714 2.313 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 172.535 180.000 7.465 1.697 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 171.200 180.000 8.800 2.359 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.037 180.000 7.963 1.932 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.171 180.000 -5.829 1.035 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.902 180.000 5.098 0.792 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.888 180.000 -5.112 0.796 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 169.471 180.000 10.529 3.377 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.090 180.000 -6.910 1.454 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.287 180.000 -9.713 2.874 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 173.515 180.000 6.485 1.281 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 172.143 180.000 7.857 1.880 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.007 180.000 5.993 1.094 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.276 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.27554 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($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 4701 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4701 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 178896 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3525.157 grad(E)=2.730 E(BOND)=57.039 E(ANGL)=180.787 | | E(DIHE)=451.675 E(IMPR)=59.333 E(VDW )=-465.359 E(ELEC)=-3840.182 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=26.950 | | 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 | ------------------------------------------------------------------------------- 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 4701 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_14.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= 4701 current= 0 HEAP: maximum use= 2428721 current use= 822672 X-PLOR: total CPU time= 874.8100 s X-PLOR: entry time at 09:23:13 28-Dec-04 X-PLOR: exit time at 09:37:48 28-Dec-04