XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:11 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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_3.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 403.496 COOR>REMARK E-NOE_restraints: 32.4608 COOR>REMARK E-CDIH_restraints: 4.65723 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.214372E-02 COOR>REMARK RMS-CDIH_restraints: 0.728602 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 4 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:52 created by user: COOR>ATOM 1 HA MET 1 1.584 -0.669 -1.937 1.00 0.00 COOR>ATOM 2 CB MET 1 2.090 1.413 -1.832 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 46.653000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.017000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.907000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.238000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.689000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.163000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(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= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(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= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1686(MAXA= 36000) NBOND= 1707(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 107(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= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1755(MAXA= 36000) NBOND= 1753(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 130(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= 2403(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 346(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= 1950(MAXA= 36000) NBOND= 1883(MAXB= 36000) NTHETA= 3155(MAXT= 36000) NGRP= 195(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= 2598(MAXA= 36000) NBOND= 2315(MAXB= 36000) NTHETA= 3371(MAXT= 36000) NGRP= 411(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= 2097(MAXA= 36000) NBOND= 1981(MAXB= 36000) NTHETA= 3204(MAXT= 36000) NGRP= 244(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= 2745(MAXA= 36000) NBOND= 2413(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 460(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= 2097(MAXA= 36000) NBOND= 1981(MAXB= 36000) NTHETA= 3204(MAXT= 36000) NGRP= 244(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= 2745(MAXA= 36000) NBOND= 2413(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2100(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 245(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2151(MAXA= 36000) NBOND= 2017(MAXB= 36000) NTHETA= 3222(MAXT= 36000) NGRP= 262(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= 2799(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 3438(MAXT= 36000) NGRP= 478(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= 2277(MAXA= 36000) NBOND= 2101(MAXB= 36000) NTHETA= 3264(MAXT= 36000) NGRP= 304(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= 2925(MAXA= 36000) NBOND= 2533(MAXB= 36000) NTHETA= 3480(MAXT= 36000) NGRP= 520(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= 2277(MAXA= 36000) NBOND= 2101(MAXB= 36000) NTHETA= 3264(MAXT= 36000) NGRP= 304(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= 2925(MAXA= 36000) NBOND= 2533(MAXB= 36000) NTHETA= 3480(MAXT= 36000) NGRP= 520(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2973(MAXA= 36000) NBOND= 2565(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 536(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(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= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(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= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(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= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(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= 2781(MAXA= 36000) NBOND= 2437(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 472(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= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(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= 2817(MAXA= 36000) NBOND= 2461(MAXB= 36000) NTHETA= 3444(MAXT= 36000) NGRP= 484(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= 3465(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2979(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3498(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3627(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 3714(MAXT= 36000) NGRP= 754(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2979(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3498(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3627(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 3714(MAXT= 36000) NGRP= 754(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3285(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 640(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= 3933(MAXA= 36000) NBOND= 3205(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 856(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= 3375(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 670(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= 4023(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 886(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= 3375(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 670(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= 4023(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 886(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= 3465(MAXA= 36000) NBOND= 2893(MAXB= 36000) NTHETA= 3660(MAXT= 36000) NGRP= 700(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= 4113(MAXA= 36000) NBOND= 3325(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 916(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= 3648(MAXA= 36000) NBOND= 3015(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 761(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= 4296(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 977(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= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(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= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(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= 4137(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 924(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(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= 5016(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1217(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= 4368(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 1001(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= 5016(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 1217(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= 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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(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= 4608(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1081(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5256(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 1297(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= 4659(MAXA= 36000) NBOND= 3689(MAXB= 36000) NTHETA= 4058(MAXT= 36000) NGRP= 1098(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= 5307(MAXA= 36000) NBOND= 4121(MAXB= 36000) NTHETA= 4274(MAXT= 36000) NGRP= 1314(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= 4746(MAXA= 36000) NBOND= 3747(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 1127(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= 5394(MAXA= 36000) NBOND= 4179(MAXB= 36000) NTHETA= 4303(MAXT= 36000) NGRP= 1343(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4773 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3096 atoms have been selected out of 4773 SELRPN: 3096 atoms have been selected out of 4773 SELRPN: 3096 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4773 SELRPN: 1677 atoms have been selected out of 4773 SELRPN: 1677 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9288 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12493 exclusions, 4287 interactions(1-4) and 8206 GB exclusions NBONDS: found 460331 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8637.620 grad(E)=15.887 E(BOND)=170.238 E(ANGL)=226.950 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=973.246 E(ELEC)=-10781.064 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8724.434 grad(E)=14.738 E(BOND)=175.563 E(ANGL)=234.895 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=964.567 E(ELEC)=-10872.469 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8828.047 grad(E)=14.437 E(BOND)=248.448 E(ANGL)=339.547 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=941.277 E(ELEC)=-11130.329 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8967.046 grad(E)=13.639 E(BOND)=352.528 E(ANGL)=274.967 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=922.621 E(ELEC)=-11290.173 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9028.184 grad(E)=13.856 E(BOND)=549.076 E(ANGL)=234.680 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=901.938 E(ELEC)=-11486.888 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9218.182 grad(E)=13.589 E(BOND)=584.300 E(ANGL)=236.620 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=905.085 E(ELEC)=-11717.198 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9341.505 grad(E)=14.803 E(BOND)=836.743 E(ANGL)=253.257 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=922.903 E(ELEC)=-12127.418 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-9477.843 grad(E)=20.003 E(BOND)=1286.839 E(ANGL)=432.373 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=955.363 E(ELEC)=-12925.428 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-9563.753 grad(E)=16.522 E(BOND)=1072.441 E(ANGL)=301.478 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=934.958 E(ELEC)=-12645.640 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-9870.178 grad(E)=14.391 E(BOND)=860.416 E(ANGL)=244.072 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=947.986 E(ELEC)=-12695.662 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-9989.739 grad(E)=14.948 E(BOND)=745.022 E(ANGL)=254.018 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=976.475 E(ELEC)=-12738.263 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-10134.423 grad(E)=15.190 E(BOND)=515.313 E(ANGL)=345.776 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1001.617 E(ELEC)=-12770.138 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-10155.443 grad(E)=13.951 E(BOND)=563.348 E(ANGL)=276.247 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=993.994 E(ELEC)=-12762.042 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10248.812 grad(E)=13.267 E(BOND)=377.298 E(ANGL)=261.860 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1014.267 E(ELEC)=-12675.246 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-10252.606 grad(E)=13.371 E(BOND)=342.835 E(ANGL)=265.890 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1019.568 E(ELEC)=-12653.910 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460551 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-10296.820 grad(E)=13.502 E(BOND)=296.785 E(ANGL)=244.562 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1013.225 E(ELEC)=-12624.402 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-10299.225 grad(E)=13.795 E(BOND)=286.145 E(ANGL)=245.811 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1011.572 E(ELEC)=-12615.763 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-10385.577 grad(E)=13.666 E(BOND)=312.495 E(ANGL)=244.071 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=995.069 E(ELEC)=-12710.222 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0017 ----------------------- | Etotal =-10518.319 grad(E)=15.868 E(BOND)=633.419 E(ANGL)=341.632 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=945.766 E(ELEC)=-13212.147 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0005 ----------------------- | Etotal =-10552.920 grad(E)=14.422 E(BOND)=504.727 E(ANGL)=281.765 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=953.750 E(ELEC)=-13066.172 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0010 ----------------------- | Etotal =-10469.839 grad(E)=17.944 E(BOND)=1002.269 E(ANGL)=372.716 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=939.339 E(ELEC)=-13557.173 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-10644.658 grad(E)=13.994 E(BOND)=650.148 E(ANGL)=259.066 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=940.973 E(ELEC)=-13267.856 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-10731.616 grad(E)=13.508 E(BOND)=584.500 E(ANGL)=247.290 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=946.289 E(ELEC)=-13282.705 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-10733.232 grad(E)=13.656 E(BOND)=578.734 E(ANGL)=252.598 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=947.367 E(ELEC)=-13284.942 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10792.613 grad(E)=13.347 E(BOND)=486.153 E(ANGL)=240.421 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=957.948 E(ELEC)=-13250.146 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10792.625 grad(E)=13.357 E(BOND)=485.371 E(ANGL)=240.507 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=958.121 E(ELEC)=-13249.635 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-10837.310 grad(E)=13.168 E(BOND)=414.216 E(ANGL)=244.578 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=952.100 E(ELEC)=-13221.215 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10850.058 grad(E)=13.275 E(BOND)=370.983 E(ANGL)=255.017 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=947.221 E(ELEC)=-13196.289 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0009 ----------------------- | Etotal =-10906.895 grad(E)=13.680 E(BOND)=441.981 E(ANGL)=290.541 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=943.599 E(ELEC)=-13356.027 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10906.920 grad(E)=13.712 E(BOND)=443.949 E(ANGL)=291.995 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=943.570 E(ELEC)=-13359.445 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-10982.217 grad(E)=13.598 E(BOND)=440.829 E(ANGL)=260.266 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=947.801 E(ELEC)=-13404.124 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460775 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10997.930 grad(E)=14.144 E(BOND)=451.761 E(ANGL)=261.053 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=952.619 E(ELEC)=-13436.374 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-11094.755 grad(E)=13.505 E(BOND)=477.399 E(ANGL)=253.368 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=974.766 E(ELEC)=-13573.299 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11095.290 grad(E)=13.605 E(BOND)=482.006 E(ANGL)=257.287 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=976.819 E(ELEC)=-13584.412 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11158.481 grad(E)=13.383 E(BOND)=490.144 E(ANGL)=265.680 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1000.177 E(ELEC)=-13687.491 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11161.428 grad(E)=13.597 E(BOND)=498.889 E(ANGL)=275.339 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1007.100 E(ELEC)=-13715.766 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11228.142 grad(E)=13.653 E(BOND)=448.911 E(ANGL)=245.379 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1035.527 E(ELEC)=-13730.969 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11228.143 grad(E)=13.648 E(BOND)=448.984 E(ANGL)=245.360 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1035.418 E(ELEC)=-13730.916 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11277.059 grad(E)=13.657 E(BOND)=437.851 E(ANGL)=246.896 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1028.410 E(ELEC)=-13763.227 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-11279.809 grad(E)=13.447 E(BOND)=432.870 E(ANGL)=241.952 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1029.560 E(ELEC)=-13757.201 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | 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 | ------------------------------------------------------------------------------- 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 4773 X-PLOR> vector do (refx=x) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4773 SELRPN: 0 atoms have been selected out of 4773 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14319 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12493 exclusions, 4287 interactions(1-4) and 8206 GB exclusions NBONDS: found 460962 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 =-11279.809 grad(E)=13.447 E(BOND)=432.870 E(ANGL)=241.952 | | E(DIHE)=734.626 E(IMPR)=1.266 E(VDW )=1029.560 E(ELEC)=-13757.201 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11272.082 grad(E)=13.098 E(BOND)=424.726 E(ANGL)=240.261 | | E(DIHE)=734.566 E(IMPR)=22.299 E(VDW )=1027.723 E(ELEC)=-13758.654 | | E(HARM)=0.001 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=32.396 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11261.032 grad(E)=13.375 E(BOND)=431.551 E(ANGL)=241.679 | | E(DIHE)=734.616 E(IMPR)=22.189 E(VDW )=1029.266 E(ELEC)=-13757.433 | | E(HARM)=0.000 E(CDIH)=4.648 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11279.864 grad(E)=13.446 E(BOND)=432.836 E(ANGL)=241.945 | | E(DIHE)=734.625 E(IMPR)=1.267 E(VDW )=1029.552 E(ELEC)=-13757.207 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11280.909 grad(E)=13.420 E(BOND)=432.193 E(ANGL)=241.812 | | E(DIHE)=734.621 E(IMPR)=1.268 E(VDW )=1029.409 E(ELEC)=-13757.320 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=32.455 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.430 grad(E)=13.407 E(BOND)=431.872 E(ANGL)=241.745 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.338 E(ELEC)=-13757.376 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.774 grad(E)=13.381 E(BOND)=431.712 E(ANGL)=241.712 | | E(DIHE)=734.617 E(IMPR)=22.187 E(VDW )=1029.302 E(ELEC)=-13757.404 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=32.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.431 grad(E)=13.407 E(BOND)=431.871 E(ANGL)=241.745 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.338 E(ELEC)=-13757.376 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.645 grad(E)=13.384 E(BOND)=431.792 E(ANGL)=241.728 | | E(DIHE)=734.618 E(IMPR)=22.185 E(VDW )=1029.320 E(ELEC)=-13757.390 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.431 grad(E)=13.407 E(BOND)=431.871 E(ANGL)=241.745 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.338 E(ELEC)=-13757.376 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.581 grad(E)=13.386 E(BOND)=431.831 E(ANGL)=241.737 | | E(DIHE)=734.618 E(IMPR)=22.185 E(VDW )=1029.329 E(ELEC)=-13757.383 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.431 grad(E)=13.407 E(BOND)=431.871 E(ANGL)=241.745 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.338 E(ELEC)=-13757.376 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.549 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.431 grad(E)=13.407 E(BOND)=431.871 E(ANGL)=241.745 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.338 E(ELEC)=-13757.376 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.447 grad(E)=13.407 E(BOND)=431.861 E(ANGL)=241.743 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.335 E(ELEC)=-13757.378 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.456 grad(E)=13.406 E(BOND)=431.856 E(ANGL)=241.742 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.334 E(ELEC)=-13757.379 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.460 grad(E)=13.406 E(BOND)=431.854 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.334 E(ELEC)=-13757.379 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.462 grad(E)=13.406 E(BOND)=431.853 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.334 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.852 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.852 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.852 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.549 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.852 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.852 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14319 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11273.683 grad(E)=13.058 E(BOND)=423.746 E(ANGL)=240.055 | | E(DIHE)=734.559 E(IMPR)=22.315 E(VDW )=1027.495 E(ELEC)=-13758.833 | | E(HARM)=0.001 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=32.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11262.659 grad(E)=13.335 E(BOND)=430.544 E(ANGL)=241.470 | | E(DIHE)=734.609 E(IMPR)=22.205 E(VDW )=1029.040 E(ELEC)=-13757.611 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=32.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.602 grad(E)=13.386 E(BOND)=431.818 E(ANGL)=241.734 | | E(DIHE)=734.618 E(IMPR)=22.185 E(VDW )=1029.326 E(ELEC)=-13757.386 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.549 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.549 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.549 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.549 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11260.548 grad(E)=13.387 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=22.184 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53894 -9.95127 -16.69288 velocity [A/ps] : 0.00426 -0.00805 -0.01317 ang. mom. [amu A/ps] : -40312.55433 30380.68167 -87660.72422 kin. ener. [Kcal/mol] : 0.07309 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53894 -9.95127 -16.69288 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)=-9869.778 E(kin)=1411.685 temperature=99.224 | | Etotal =-11281.463 grad(E)=13.406 E(BOND)=431.851 E(ANGL)=241.741 | | E(DIHE)=734.618 E(IMPR)=1.269 E(VDW )=1029.333 E(ELEC)=-13757.380 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=32.453 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9757.488 E(kin)=1460.525 temperature=102.657 | | Etotal =-11218.014 grad(E)=15.166 E(BOND)=643.626 E(ANGL)=482.731 | | E(DIHE)=702.194 E(IMPR)=83.962 E(VDW )=650.561 E(ELEC)=-14453.077 | | E(HARM)=649.522 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=18.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9671.935 E(kin)=1429.391 temperature=100.468 | | Etotal =-11101.326 grad(E)=15.082 E(BOND)=601.731 E(ANGL)=418.863 | | E(DIHE)=711.404 E(IMPR)=91.043 E(VDW )=672.368 E(ELEC)=-14180.677 | | E(HARM)=564.992 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=14.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.218 E(kin)=98.455 temperature=6.920 | | Etotal =105.616 grad(E)=1.253 E(BOND)=56.623 E(ANGL)=60.831 | | E(DIHE)=9.923 E(IMPR)=21.443 E(VDW )=107.018 E(ELEC)=199.161 | | E(HARM)=252.002 E(CDIH)=1.352 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 | ------------------------------------------------------------------------------- NBONDS: found 461380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10063.999 E(kin)=1443.245 temperature=101.442 | | Etotal =-11507.244 grad(E)=14.742 E(BOND)=539.177 E(ANGL)=510.733 | | E(DIHE)=697.132 E(IMPR)=111.580 E(VDW )=667.451 E(ELEC)=-14740.883 | | E(HARM)=693.422 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=11.044 | | 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)=-9922.587 E(kin)=1473.627 temperature=103.577 | | Etotal =-11396.214 grad(E)=14.498 E(BOND)=592.583 E(ANGL)=486.371 | | E(DIHE)=699.147 E(IMPR)=101.216 E(VDW )=664.394 E(ELEC)=-14657.710 | | E(HARM)=697.884 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=15.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.157 E(kin)=60.580 temperature=4.258 | | Etotal =97.537 grad(E)=0.971 E(BOND)=43.372 E(ANGL)=34.499 | | E(DIHE)=2.627 E(IMPR)=6.904 E(VDW )=23.632 E(ELEC)=90.293 | | E(HARM)=17.328 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=2.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9797.261 E(kin)=1451.509 temperature=102.023 | | Etotal =-11248.770 grad(E)=14.790 E(BOND)=597.157 E(ANGL)=452.617 | | E(DIHE)=705.275 E(IMPR)=96.129 E(VDW )=668.381 E(ELEC)=-14419.193 | | E(HARM)=631.438 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=14.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.050 E(kin)=84.681 temperature=5.952 | | Etotal =179.092 grad(E)=1.158 E(BOND)=50.642 E(ANGL)=59.872 | | E(DIHE)=9.500 E(IMPR)=16.721 E(VDW )=77.599 E(ELEC)=284.252 | | E(HARM)=190.572 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=4.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10120.134 E(kin)=1467.363 temperature=103.137 | | Etotal =-11587.497 grad(E)=14.017 E(BOND)=585.101 E(ANGL)=403.812 | | E(DIHE)=705.409 E(IMPR)=108.992 E(VDW )=647.457 E(ELEC)=-14661.828 | | E(HARM)=603.958 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=15.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10105.348 E(kin)=1432.561 temperature=100.691 | | Etotal =-11537.908 grad(E)=14.039 E(BOND)=573.116 E(ANGL)=454.938 | | E(DIHE)=701.611 E(IMPR)=122.941 E(VDW )=658.982 E(ELEC)=-14675.849 | | E(HARM)=610.162 E(CDIH)=3.521 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.743 E(kin)=52.459 temperature=3.687 | | Etotal =51.222 grad(E)=0.936 E(BOND)=45.055 E(ANGL)=29.892 | | E(DIHE)=3.543 E(IMPR)=14.202 E(VDW )=18.959 E(ELEC)=51.836 | | E(HARM)=26.765 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=2.714 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9899.957 E(kin)=1445.193 temperature=101.579 | | Etotal =-11345.149 grad(E)=14.540 E(BOND)=589.143 E(ANGL)=453.391 | | E(DIHE)=704.054 E(IMPR)=105.067 E(VDW )=665.248 E(ELEC)=-14504.745 | | E(HARM)=624.346 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=14.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.167 E(kin)=76.011 temperature=5.343 | | Etotal =202.077 grad(E)=1.145 E(BOND)=50.148 E(ANGL)=51.853 | | E(DIHE)=8.206 E(IMPR)=20.332 E(VDW )=64.450 E(ELEC)=263.439 | | E(HARM)=156.688 E(CDIH)=1.308 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 461692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10216.606 E(kin)=1400.170 temperature=98.414 | | Etotal =-11616.776 grad(E)=13.418 E(BOND)=602.259 E(ANGL)=428.587 | | E(DIHE)=716.224 E(IMPR)=95.998 E(VDW )=666.388 E(ELEC)=-14744.847 | | E(HARM)=598.506 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=15.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10182.856 E(kin)=1437.375 temperature=101.029 | | Etotal =-11620.231 grad(E)=13.835 E(BOND)=563.539 E(ANGL)=425.632 | | E(DIHE)=713.329 E(IMPR)=100.985 E(VDW )=643.939 E(ELEC)=-14671.630 | | E(HARM)=584.134 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=15.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.762 E(kin)=40.678 temperature=2.859 | | Etotal =41.984 grad(E)=0.758 E(BOND)=34.741 E(ANGL)=21.359 | | E(DIHE)=3.818 E(IMPR)=5.051 E(VDW )=7.615 E(ELEC)=31.969 | | E(HARM)=16.657 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=1.730 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9970.681 E(kin)=1443.238 temperature=101.442 | | Etotal =-11413.920 grad(E)=14.364 E(BOND)=582.742 E(ANGL)=446.451 | | E(DIHE)=706.373 E(IMPR)=104.046 E(VDW )=659.921 E(ELEC)=-14546.467 | | E(HARM)=614.293 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=14.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.304 E(kin)=68.981 temperature=4.849 | | Etotal =212.732 grad(E)=1.105 E(BOND)=48.071 E(ANGL)=47.698 | | E(DIHE)=8.383 E(IMPR)=17.876 E(VDW )=56.701 E(ELEC)=239.849 | | E(HARM)=137.062 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=3.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53622 -9.94881 -16.69711 velocity [A/ps] : -0.02305 0.01147 0.01379 ang. mom. [amu A/ps] : -47540.90215 -9156.23883 -22781.05288 kin. ener. [Kcal/mol] : 0.24336 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53622 -9.94881 -16.69711 velocity [A/ps] : 0.03332 0.00964 0.01107 ang. mom. [amu A/ps] : -59529.06786 156567.58510 -76822.60119 kin. ener. [Kcal/mol] : 0.37811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53622 -9.94881 -16.69711 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)=-9394.794 E(kin)=2820.487 temperature=198.245 | | Etotal =-12215.281 grad(E)=13.228 E(BOND)=602.259 E(ANGL)=428.587 | | E(DIHE)=716.224 E(IMPR)=95.998 E(VDW )=666.388 E(ELEC)=-14744.847 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=15.940 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7577.689 E(kin)=2677.569 temperature=188.199 | | Etotal =-10255.257 grad(E)=23.026 E(BOND)=1168.690 E(ANGL)=854.721 | | E(DIHE)=702.442 E(IMPR)=123.912 E(VDW )=582.467 E(ELEC)=-14721.763 | | E(HARM)=1012.007 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=19.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8275.575 E(kin)=2550.659 temperature=179.279 | | Etotal =-10826.234 grad(E)=20.623 E(BOND)=952.255 E(ANGL)=712.696 | | E(DIHE)=710.215 E(IMPR)=112.199 E(VDW )=641.862 E(ELEC)=-14784.673 | | E(HARM)=806.627 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=17.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=578.735 E(kin)=182.939 temperature=12.858 | | Etotal =476.872 grad(E)=2.005 E(BOND)=101.845 E(ANGL)=94.794 | | E(DIHE)=3.123 E(IMPR)=7.506 E(VDW )=33.818 E(ELEC)=61.248 | | E(HARM)=373.801 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=2.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7722.122 E(kin)=2782.329 temperature=195.563 | | Etotal =-10504.452 grad(E)=22.955 E(BOND)=981.015 E(ANGL)=910.262 | | E(DIHE)=690.264 E(IMPR)=122.679 E(VDW )=718.706 E(ELEC)=-14935.278 | | E(HARM)=982.564 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=19.207 | | 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)=-7636.218 E(kin)=2873.209 temperature=201.950 | | Etotal =-10509.426 grad(E)=21.899 E(BOND)=1019.255 E(ANGL)=827.383 | | E(DIHE)=697.977 E(IMPR)=122.261 E(VDW )=611.123 E(ELEC)=-14757.963 | | E(HARM)=946.336 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=18.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.552 E(kin)=110.611 temperature=7.775 | | Etotal =116.570 grad(E)=1.181 E(BOND)=75.939 E(ANGL)=65.503 | | E(DIHE)=4.280 E(IMPR)=2.537 E(VDW )=54.320 E(ELEC)=110.682 | | E(HARM)=19.187 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=1.600 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7955.896 E(kin)=2711.934 temperature=190.615 | | Etotal =-10667.830 grad(E)=21.261 E(BOND)=985.755 E(ANGL)=770.039 | | E(DIHE)=704.096 E(IMPR)=117.230 E(VDW )=626.492 E(ELEC)=-14771.318 | | E(HARM)=876.482 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=17.944 | | 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 100 steps ----------------------- | E(kin)+E(total)=520.470 E(kin)=221.043 temperature=15.537 | | Etotal =381.562 grad(E)=1.764 E(BOND)=95.874 E(ANGL)=99.632 | | E(DIHE)=7.175 E(IMPR)=7.530 E(VDW )=47.785 E(ELEC)=90.439 | | E(HARM)=273.729 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=2.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7705.069 E(kin)=2930.407 temperature=205.971 | | Etotal =-10635.476 grad(E)=20.654 E(BOND)=980.418 E(ANGL)=727.687 | | E(DIHE)=699.261 E(IMPR)=112.017 E(VDW )=561.503 E(ELEC)=-14614.238 | | E(HARM)=877.370 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=16.167 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7728.543 E(kin)=2845.255 temperature=199.986 | | Etotal =-10573.798 grad(E)=21.642 E(BOND)=1005.998 E(ANGL)=801.555 | | E(DIHE)=689.942 E(IMPR)=109.529 E(VDW )=621.339 E(ELEC)=-14710.212 | | E(HARM)=884.587 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=17.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.087 E(kin)=99.070 temperature=6.963 | | Etotal =97.778 grad(E)=1.164 E(BOND)=65.627 E(ANGL)=49.781 | | E(DIHE)=4.131 E(IMPR)=4.287 E(VDW )=50.777 E(ELEC)=104.212 | | E(HARM)=39.514 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=2.712 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7880.112 E(kin)=2756.374 temperature=193.738 | | Etotal =-10636.486 grad(E)=21.388 E(BOND)=992.503 E(ANGL)=780.545 | | E(DIHE)=699.378 E(IMPR)=114.663 E(VDW )=624.775 E(ELEC)=-14750.949 | | E(HARM)=879.183 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=17.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=438.454 E(kin)=199.487 temperature=14.021 | | Etotal =319.705 grad(E)=1.600 E(BOND)=87.491 E(ANGL)=87.547 | | E(DIHE)=9.194 E(IMPR)=7.557 E(VDW )=48.863 E(ELEC)=99.512 | | E(HARM)=224.692 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=2.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7671.601 E(kin)=2800.595 temperature=196.847 | | Etotal =-10472.197 grad(E)=21.883 E(BOND)=1057.307 E(ANGL)=733.699 | | E(DIHE)=709.368 E(IMPR)=105.164 E(VDW )=693.404 E(ELEC)=-14592.978 | | E(HARM)=797.077 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=19.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7691.492 E(kin)=2838.929 temperature=199.541 | | Etotal =-10530.420 grad(E)=21.725 E(BOND)=1008.511 E(ANGL)=761.092 | | E(DIHE)=701.912 E(IMPR)=113.636 E(VDW )=620.750 E(ELEC)=-14654.253 | | E(HARM)=896.482 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=16.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.124 E(kin)=68.058 temperature=4.784 | | Etotal =68.419 grad(E)=0.703 E(BOND)=53.862 E(ANGL)=37.024 | | E(DIHE)=2.165 E(IMPR)=5.620 E(VDW )=38.518 E(ELEC)=36.886 | | E(HARM)=45.992 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=2.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7832.957 E(kin)=2777.013 temperature=195.189 | | Etotal =-10609.970 grad(E)=21.472 E(BOND)=996.505 E(ANGL)=775.682 | | E(DIHE)=700.012 E(IMPR)=114.406 E(VDW )=623.768 E(ELEC)=-14726.775 | | E(HARM)=883.508 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=17.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=388.555 E(kin)=179.672 temperature=12.629 | | Etotal =282.733 grad(E)=1.437 E(BOND)=80.711 E(ANGL)=78.498 | | E(DIHE)=8.110 E(IMPR)=7.136 E(VDW )=46.526 E(ELEC)=97.572 | | E(HARM)=196.087 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 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] : 24.53740 -9.94636 -16.69399 velocity [A/ps] : -0.02767 -0.03746 -0.04638 ang. mom. [amu A/ps] : -31103.34442 2719.84065 -46479.86052 kin. ener. [Kcal/mol] : 1.23208 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53740 -9.94636 -16.69399 velocity [A/ps] : -0.00273 0.00715 -0.02585 ang. mom. [amu A/ps] : -31357.22265 -98916.24604 3632.17653 kin. ener. [Kcal/mol] : 0.20727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53740 -9.94636 -16.69399 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)=-6904.218 E(kin)=4365.055 temperature=306.809 | | Etotal =-11269.274 grad(E)=21.498 E(BOND)=1057.307 E(ANGL)=733.699 | | E(DIHE)=709.368 E(IMPR)=105.164 E(VDW )=693.404 E(ELEC)=-14592.978 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=19.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4832.204 E(kin)=4181.052 temperature=293.875 | | Etotal =-9013.256 grad(E)=28.638 E(BOND)=1605.015 E(ANGL)=1110.932 | | E(DIHE)=694.350 E(IMPR)=134.522 E(VDW )=511.002 E(ELEC)=-14464.296 | | E(HARM)=1365.252 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=22.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5687.684 E(kin)=3929.172 temperature=276.171 | | Etotal =-9616.856 grad(E)=27.069 E(BOND)=1433.987 E(ANGL)=1039.177 | | E(DIHE)=697.040 E(IMPR)=120.793 E(VDW )=624.321 E(ELEC)=-14620.857 | | E(HARM)=1060.521 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=21.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=697.108 E(kin)=197.611 temperature=13.890 | | Etotal =609.511 grad(E)=1.642 E(BOND)=116.733 E(ANGL)=102.971 | | E(DIHE)=5.905 E(IMPR)=6.902 E(VDW )=77.760 E(ELEC)=81.649 | | E(HARM)=482.658 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=1.295 | | 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 462823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4910.086 E(kin)=4176.820 temperature=293.578 | | Etotal =-9086.906 grad(E)=29.754 E(BOND)=1537.028 E(ANGL)=1282.365 | | E(DIHE)=695.683 E(IMPR)=137.800 E(VDW )=709.838 E(ELEC)=-14776.367 | | E(HARM)=1297.963 E(CDIH)=6.858 E(NCS )=0.000 E(NOE )=21.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4891.820 E(kin)=4283.030 temperature=301.043 | | Etotal =-9174.849 grad(E)=28.487 E(BOND)=1544.383 E(ANGL)=1166.764 | | E(DIHE)=695.908 E(IMPR)=144.445 E(VDW )=596.832 E(ELEC)=-14575.038 | | E(HARM)=1223.756 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=20.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.579 E(kin)=102.210 temperature=7.184 | | Etotal =101.830 grad(E)=1.032 E(BOND)=59.708 E(ANGL)=68.076 | | E(DIHE)=1.646 E(IMPR)=6.487 E(VDW )=61.998 E(ELEC)=107.262 | | E(HARM)=45.938 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=3.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5289.752 E(kin)=4106.101 temperature=288.607 | | Etotal =-9395.852 grad(E)=27.778 E(BOND)=1489.185 E(ANGL)=1102.970 | | E(DIHE)=696.474 E(IMPR)=132.619 E(VDW )=610.577 E(ELEC)=-14597.947 | | E(HARM)=1142.139 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=20.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=633.978 E(kin)=236.754 temperature=16.641 | | Etotal =489.672 grad(E)=1.544 E(BOND)=107.901 E(ANGL)=108.112 | | E(DIHE)=4.371 E(IMPR)=13.591 E(VDW )=71.653 E(ELEC)=98.034 | | E(HARM)=352.415 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=2.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4897.139 E(kin)=4234.991 temperature=297.667 | | Etotal =-9132.130 grad(E)=28.639 E(BOND)=1563.886 E(ANGL)=1151.756 | | E(DIHE)=713.364 E(IMPR)=124.939 E(VDW )=594.049 E(ELEC)=-14516.137 | | E(HARM)=1206.482 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=22.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4921.767 E(kin)=4266.153 temperature=299.857 | | Etotal =-9187.920 grad(E)=28.427 E(BOND)=1536.410 E(ANGL)=1163.802 | | E(DIHE)=700.092 E(IMPR)=127.776 E(VDW )=653.836 E(ELEC)=-14605.526 | | E(HARM)=1205.591 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=22.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.034 E(kin)=90.499 temperature=6.361 | | Etotal =91.788 grad(E)=0.892 E(BOND)=62.828 E(ANGL)=56.611 | | E(DIHE)=7.031 E(IMPR)=2.324 E(VDW )=41.773 E(ELEC)=98.678 | | E(HARM)=49.294 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=1.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5167.090 E(kin)=4159.451 temperature=292.357 | | Etotal =-9326.542 grad(E)=27.994 E(BOND)=1504.926 E(ANGL)=1123.248 | | E(DIHE)=697.680 E(IMPR)=131.005 E(VDW )=624.996 E(ELEC)=-14600.474 | | E(HARM)=1163.290 E(CDIH)=7.260 E(NCS )=0.000 E(NOE )=21.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=546.110 E(kin)=213.988 temperature=15.041 | | Etotal =415.053 grad(E)=1.396 E(BOND)=97.842 E(ANGL)=98.401 | | E(DIHE)=5.668 E(IMPR)=11.409 E(VDW )=66.485 E(ELEC)=98.314 | | E(HARM)=290.692 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=2.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4973.664 E(kin)=4351.850 temperature=305.880 | | Etotal =-9325.514 grad(E)=27.468 E(BOND)=1492.578 E(ANGL)=1085.302 | | E(DIHE)=715.000 E(IMPR)=119.891 E(VDW )=697.602 E(ELEC)=-14496.360 | | E(HARM)=1027.383 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=22.246 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4906.972 E(kin)=4283.975 temperature=301.110 | | Etotal =-9190.947 grad(E)=28.390 E(BOND)=1535.370 E(ANGL)=1123.612 | | E(DIHE)=713.047 E(IMPR)=127.972 E(VDW )=624.069 E(ELEC)=-14549.949 | | E(HARM)=1205.061 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=21.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.416 E(kin)=63.450 temperature=4.460 | | Etotal =71.217 grad(E)=0.671 E(BOND)=48.453 E(ANGL)=44.190 | | E(DIHE)=2.485 E(IMPR)=6.621 E(VDW )=33.234 E(ELEC)=41.690 | | E(HARM)=80.951 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=3.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5102.061 E(kin)=4190.582 temperature=294.545 | | Etotal =-9292.643 grad(E)=28.093 E(BOND)=1512.537 E(ANGL)=1123.339 | | E(DIHE)=701.522 E(IMPR)=130.247 E(VDW )=624.765 E(ELEC)=-14587.843 | | E(HARM)=1173.732 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=21.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=486.279 E(kin)=195.594 temperature=13.748 | | Etotal =365.947 grad(E)=1.266 E(BOND)=89.109 E(ANGL)=88.036 | | E(DIHE)=8.362 E(IMPR)=10.502 E(VDW )=59.929 E(ELEC)=90.346 | | E(HARM)=255.621 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=2.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53670 -9.94850 -16.69822 velocity [A/ps] : -0.03028 0.02959 -0.03417 ang. mom. [amu A/ps] : 90789.63594 -52872.37860 98687.57206 kin. ener. [Kcal/mol] : 0.84433 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53670 -9.94850 -16.69822 velocity [A/ps] : 0.02945 0.00597 0.02222 ang. mom. [amu A/ps] :-167931.83496 75102.90895 50596.90958 kin. ener. [Kcal/mol] : 0.39845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53670 -9.94850 -16.69822 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)=-4741.133 E(kin)=5611.764 temperature=394.437 | | Etotal =-10352.897 grad(E)=27.005 E(BOND)=1492.578 E(ANGL)=1085.302 | | E(DIHE)=715.000 E(IMPR)=119.891 E(VDW )=697.602 E(ELEC)=-14496.360 | | E(HARM)=0.000 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=22.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2005.334 E(kin)=5574.117 temperature=391.790 | | Etotal =-7579.451 grad(E)=33.853 E(BOND)=2035.990 E(ANGL)=1556.423 | | E(DIHE)=697.596 E(IMPR)=157.773 E(VDW )=455.101 E(ELEC)=-14190.768 | | E(HARM)=1679.768 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=18.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3158.116 E(kin)=5245.110 temperature=368.665 | | Etotal =-8403.226 grad(E)=32.106 E(BOND)=1871.768 E(ANGL)=1396.743 | | E(DIHE)=702.571 E(IMPR)=138.035 E(VDW )=628.788 E(ELEC)=-14461.342 | | E(HARM)=1286.313 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=24.504 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=891.708 E(kin)=214.290 temperature=15.062 | | Etotal =780.375 grad(E)=1.726 E(BOND)=136.793 E(ANGL)=119.138 | | E(DIHE)=5.534 E(IMPR)=10.135 E(VDW )=108.168 E(ELEC)=139.413 | | E(HARM)=585.892 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=3.407 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2077.572 E(kin)=5632.899 temperature=395.922 | | Etotal =-7710.470 grad(E)=34.735 E(BOND)=2023.548 E(ANGL)=1668.613 | | E(DIHE)=681.079 E(IMPR)=156.969 E(VDW )=677.514 E(ELEC)=-14501.595 | | E(HARM)=1551.367 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=18.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.948 E(kin)=5706.639 temperature=401.105 | | Etotal =-7695.587 grad(E)=33.844 E(BOND)=2038.740 E(ANGL)=1556.838 | | E(DIHE)=688.062 E(IMPR)=157.714 E(VDW )=577.383 E(ELEC)=-14260.595 | | E(HARM)=1516.081 E(CDIH)=11.185 E(NCS )=0.000 E(NOE )=19.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.888 E(kin)=100.078 temperature=7.034 | | Etotal =111.792 grad(E)=0.931 E(BOND)=64.297 E(ANGL)=70.256 | | E(DIHE)=5.268 E(IMPR)=4.214 E(VDW )=72.787 E(ELEC)=118.636 | | E(HARM)=42.102 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=3.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2573.532 E(kin)=5475.875 temperature=384.885 | | Etotal =-8049.407 grad(E)=32.975 E(BOND)=1955.254 E(ANGL)=1476.791 | | E(DIHE)=695.317 E(IMPR)=147.875 E(VDW )=603.086 E(ELEC)=-14360.968 | | E(HARM)=1401.197 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=21.754 | | 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 100 steps ----------------------- | E(kin)+E(total)=860.249 E(kin)=284.991 temperature=20.031 | | Etotal =660.249 grad(E)=1.637 E(BOND)=135.621 E(ANGL)=126.383 | | E(DIHE)=9.045 E(IMPR)=12.532 E(VDW )=95.706 E(ELEC)=163.799 | | E(HARM)=430.952 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=4.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2099.387 E(kin)=5688.547 temperature=399.833 | | Etotal =-7787.935 grad(E)=33.677 E(BOND)=2013.054 E(ANGL)=1472.898 | | E(DIHE)=689.930 E(IMPR)=154.632 E(VDW )=633.560 E(ELEC)=-14208.585 | | E(HARM)=1416.971 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=23.750 | | 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)=-2108.613 E(kin)=5694.343 temperature=400.241 | | Etotal =-7802.956 grad(E)=33.611 E(BOND)=2013.160 E(ANGL)=1538.448 | | E(DIHE)=684.334 E(IMPR)=148.228 E(VDW )=660.949 E(ELEC)=-14366.084 | | E(HARM)=1485.522 E(CDIH)=11.606 E(NCS )=0.000 E(NOE )=20.881 | | 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)=25.890 E(kin)=72.262 temperature=5.079 | | Etotal =74.571 grad(E)=0.637 E(BOND)=51.317 E(ANGL)=56.223 | | E(DIHE)=2.429 E(IMPR)=4.486 E(VDW )=26.424 E(ELEC)=79.735 | | E(HARM)=56.394 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=4.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2418.559 E(kin)=5548.698 temperature=390.004 | | Etotal =-7967.257 grad(E)=33.187 E(BOND)=1974.556 E(ANGL)=1497.343 | | E(DIHE)=691.656 E(IMPR)=147.992 E(VDW )=622.373 E(ELEC)=-14362.673 | | E(HARM)=1429.305 E(CDIH)=10.728 E(NCS )=0.000 E(NOE )=21.463 | | 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 150 steps ----------------------- | E(kin)+E(total)=735.941 E(kin)=257.864 temperature=18.125 | | Etotal =553.146 grad(E)=1.418 E(BOND)=117.835 E(ANGL)=112.013 | | E(DIHE)=9.128 E(IMPR)=10.556 E(VDW )=84.162 E(ELEC)=141.463 | | E(HARM)=355.602 E(CDIH)=3.128 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 | ------------------------------------------------------------------------------- NBONDS: found 462065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2116.060 E(kin)=5830.950 temperature=409.842 | | Etotal =-7947.010 grad(E)=32.608 E(BOND)=1944.122 E(ANGL)=1405.386 | | E(DIHE)=712.353 E(IMPR)=138.173 E(VDW )=648.657 E(ELEC)=-14213.885 | | E(HARM)=1381.148 E(CDIH)=13.491 E(NCS )=0.000 E(NOE )=23.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2072.843 E(kin)=5696.380 temperature=400.384 | | Etotal =-7769.223 grad(E)=33.652 E(BOND)=2014.023 E(ANGL)=1508.903 | | E(DIHE)=703.723 E(IMPR)=152.196 E(VDW )=585.079 E(ELEC)=-14249.216 | | E(HARM)=1482.045 E(CDIH)=10.563 E(NCS )=0.000 E(NOE )=23.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.825 E(kin)=69.500 temperature=4.885 | | Etotal =75.247 grad(E)=0.616 E(BOND)=61.463 E(ANGL)=50.012 | | E(DIHE)=5.736 E(IMPR)=4.251 E(VDW )=27.222 E(ELEC)=45.581 | | E(HARM)=55.200 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=4.202 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2332.130 E(kin)=5585.618 temperature=392.599 | | Etotal =-7917.748 grad(E)=33.303 E(BOND)=1984.423 E(ANGL)=1500.233 | | E(DIHE)=694.673 E(IMPR)=149.043 E(VDW )=613.050 E(ELEC)=-14334.309 | | E(HARM)=1442.490 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=21.962 | | 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 200 steps ----------------------- | E(kin)+E(total)=654.806 E(kin)=234.877 temperature=16.509 | | Etotal =488.105 grad(E)=1.282 E(BOND)=107.936 E(ANGL)=100.302 | | E(DIHE)=9.900 E(IMPR)=9.561 E(VDW )=75.885 E(ELEC)=133.947 | | E(HARM)=310.037 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=4.451 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53589 -9.94659 -16.69197 velocity [A/ps] : 0.01314 0.04570 -0.00243 ang. mom. [amu A/ps] :-287279.45649 166335.24316 119477.02583 kin. ener. [Kcal/mol] : 0.64658 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53589 -9.94659 -16.69197 velocity [A/ps] : 0.00610 -0.02132 0.01287 ang. mom. [amu A/ps] : 74513.75121 247676.54714 147843.29884 kin. ener. [Kcal/mol] : 0.18745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53589 -9.94659 -16.69197 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)=-2155.733 E(kin)=7172.425 temperature=504.131 | | Etotal =-9328.158 grad(E)=32.109 E(BOND)=1944.122 E(ANGL)=1405.386 | | E(DIHE)=712.353 E(IMPR)=138.173 E(VDW )=648.657 E(ELEC)=-14213.885 | | E(HARM)=0.000 E(CDIH)=13.491 E(NCS )=0.000 E(NOE )=23.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=897.872 E(kin)=6885.527 temperature=483.966 | | Etotal =-5987.655 grad(E)=38.741 E(BOND)=2666.943 E(ANGL)=1892.009 | | E(DIHE)=694.987 E(IMPR)=182.091 E(VDW )=510.917 E(ELEC)=-14048.279 | | E(HARM)=2076.626 E(CDIH)=11.824 E(NCS )=0.000 E(NOE )=25.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-491.876 E(kin)=6608.245 temperature=464.477 | | Etotal =-7100.121 grad(E)=36.627 E(BOND)=2378.323 E(ANGL)=1713.657 | | E(DIHE)=700.726 E(IMPR)=157.843 E(VDW )=631.429 E(ELEC)=-14216.772 | | E(HARM)=1497.260 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=25.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1022.950 E(kin)=211.829 temperature=14.889 | | Etotal =950.162 grad(E)=1.540 E(BOND)=164.003 E(ANGL)=128.905 | | E(DIHE)=7.291 E(IMPR)=12.710 E(VDW )=73.896 E(ELEC)=108.106 | | E(HARM)=694.581 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=1.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=749.601 E(kin)=6992.310 temperature=491.472 | | Etotal =-6242.708 grad(E)=38.911 E(BOND)=2588.440 E(ANGL)=1971.943 | | E(DIHE)=681.083 E(IMPR)=169.548 E(VDW )=587.793 E(ELEC)=-14155.397 | | E(HARM)=1868.458 E(CDIH)=17.042 E(NCS )=0.000 E(NOE )=28.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=795.780 E(kin)=7141.475 temperature=501.956 | | Etotal =-6345.694 grad(E)=38.391 E(BOND)=2571.850 E(ANGL)=1880.830 | | E(DIHE)=686.421 E(IMPR)=166.380 E(VDW )=560.412 E(ELEC)=-14047.555 | | E(HARM)=1796.806 E(CDIH)=13.210 E(NCS )=0.000 E(NOE )=25.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.800 E(kin)=96.927 temperature=6.813 | | Etotal =110.757 grad(E)=0.533 E(BOND)=79.253 E(ANGL)=68.842 | | E(DIHE)=3.689 E(IMPR)=10.011 E(VDW )=47.223 E(ELEC)=54.714 | | E(HARM)=98.950 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=4.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=151.952 E(kin)=6874.860 temperature=483.216 | | Etotal =-6722.907 grad(E)=37.509 E(BOND)=2475.087 E(ANGL)=1797.243 | | E(DIHE)=693.573 E(IMPR)=162.112 E(VDW )=595.920 E(ELEC)=-14132.163 | | E(HARM)=1647.033 E(CDIH)=12.503 E(NCS )=0.000 E(NOE )=25.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=970.262 E(kin)=313.395 temperature=22.028 | | Etotal =774.485 grad(E)=1.451 E(BOND)=161.097 E(ANGL)=132.908 | | E(DIHE)=9.195 E(IMPR)=12.211 E(VDW )=71.457 E(ELEC)=120.411 | | E(HARM)=518.217 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=3.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=723.084 E(kin)=7101.291 temperature=499.132 | | Etotal =-6378.207 grad(E)=37.784 E(BOND)=2395.047 E(ANGL)=1920.571 | | E(DIHE)=694.129 E(IMPR)=164.232 E(VDW )=575.221 E(ELEC)=-13903.656 | | E(HARM)=1745.429 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=21.191 | | 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)=728.788 E(kin)=7119.363 temperature=500.402 | | Etotal =-6390.575 grad(E)=38.261 E(BOND)=2550.192 E(ANGL)=1866.617 | | E(DIHE)=684.984 E(IMPR)=154.447 E(VDW )=577.392 E(ELEC)=-14046.854 | | E(HARM)=1782.725 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=26.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.407 E(kin)=88.083 temperature=6.191 | | Etotal =88.733 grad(E)=0.624 E(BOND)=60.454 E(ANGL)=61.168 | | E(DIHE)=4.104 E(IMPR)=6.780 E(VDW )=18.958 E(ELEC)=55.258 | | E(HARM)=60.301 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=9.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=344.231 E(kin)=6956.361 temperature=488.945 | | Etotal =-6612.130 grad(E)=37.760 E(BOND)=2500.122 E(ANGL)=1820.368 | | E(DIHE)=690.710 E(IMPR)=159.557 E(VDW )=589.744 E(ELEC)=-14103.727 | | E(HARM)=1692.263 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=26.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=837.768 E(kin)=285.217 temperature=20.047 | | Etotal =653.493 grad(E)=1.288 E(BOND)=140.617 E(ANGL)=118.714 | | E(DIHE)=8.853 E(IMPR)=11.304 E(VDW )=60.002 E(ELEC)=110.910 | | E(HARM)=429.344 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=5.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=670.582 E(kin)=7207.940 temperature=506.628 | | Etotal =-6537.358 grad(E)=37.569 E(BOND)=2553.113 E(ANGL)=1766.930 | | E(DIHE)=719.360 E(IMPR)=154.654 E(VDW )=609.477 E(ELEC)=-14014.475 | | E(HARM)=1630.934 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=31.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=747.832 E(kin)=7126.151 temperature=500.879 | | Etotal =-6378.319 grad(E)=38.244 E(BOND)=2545.704 E(ANGL)=1857.090 | | E(DIHE)=708.666 E(IMPR)=163.683 E(VDW )=570.222 E(ELEC)=-13975.729 | | E(HARM)=1709.560 E(CDIH)=12.216 E(NCS )=0.000 E(NOE )=30.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.282 E(kin)=72.638 temperature=5.106 | | Etotal =82.367 grad(E)=0.467 E(BOND)=61.957 E(ANGL)=61.407 | | E(DIHE)=5.834 E(IMPR)=5.973 E(VDW )=12.737 E(ELEC)=47.545 | | E(HARM)=32.514 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=5.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=445.131 E(kin)=6998.808 temperature=491.928 | | Etotal =-6553.677 grad(E)=37.881 E(BOND)=2511.517 E(ANGL)=1829.548 | | E(DIHE)=695.199 E(IMPR)=160.588 E(VDW )=584.864 E(ELEC)=-14071.727 | | E(HARM)=1696.588 E(CDIH)=12.556 E(NCS )=0.000 E(NOE )=27.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=746.434 E(kin)=260.262 temperature=18.293 | | Etotal =576.399 grad(E)=1.159 E(BOND)=127.197 E(ANGL)=108.468 | | E(DIHE)=11.302 E(IMPR)=10.390 E(VDW )=53.030 E(ELEC)=113.414 | | E(HARM)=372.254 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=6.059 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.00718 -0.00910 0.02299 ang. mom. [amu A/ps] : -41166.47664 78456.65130-333717.21259 kin. ener. [Kcal/mol] : 0.18898 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4773 SELRPN: 0 atoms have been selected out of 4773 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.04476 -0.00708 -0.01153 ang. mom. [amu A/ps] : -30187.16313 -50007.49760 200054.01089 kin. ener. [Kcal/mol] : 0.62368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 12493 exclusions, 4287 interactions(1-4) and 8206 GB exclusions NBONDS: found 463213 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)=369.210 E(kin)=7098.784 temperature=498.955 | | Etotal =-6729.574 grad(E)=37.156 E(BOND)=2553.113 E(ANGL)=1766.930 | | E(DIHE)=2158.079 E(IMPR)=154.654 E(VDW )=609.477 E(ELEC)=-14014.475 | | E(HARM)=0.000 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=31.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22.376 E(kin)=7146.409 temperature=502.303 | | Etotal =-7168.785 grad(E)=36.724 E(BOND)=2408.285 E(ANGL)=2084.900 | | E(DIHE)=1710.308 E(IMPR)=201.453 E(VDW )=457.343 E(ELEC)=-14087.473 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=47.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=280.181 E(kin)=7162.599 temperature=503.441 | | Etotal =-6882.418 grad(E)=37.009 E(BOND)=2468.918 E(ANGL)=1959.353 | | E(DIHE)=1897.809 E(IMPR)=189.593 E(VDW )=631.258 E(ELEC)=-14080.795 | | E(HARM)=0.000 E(CDIH)=14.361 E(NCS )=0.000 E(NOE )=37.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.215 E(kin)=85.480 temperature=6.008 | | Etotal =186.591 grad(E)=0.358 E(BOND)=63.260 E(ANGL)=74.490 | | E(DIHE)=118.336 E(IMPR)=11.795 E(VDW )=99.871 E(ELEC)=32.403 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=8.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-494.781 E(kin)=7039.424 temperature=494.783 | | Etotal =-7534.205 grad(E)=36.734 E(BOND)=2339.072 E(ANGL)=2086.729 | | E(DIHE)=1633.899 E(IMPR)=210.853 E(VDW )=437.526 E(ELEC)=-14315.153 | | E(HARM)=0.000 E(CDIH)=24.354 E(NCS )=0.000 E(NOE )=48.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-306.907 E(kin)=7170.910 temperature=504.025 | | Etotal =-7477.817 grad(E)=36.266 E(BOND)=2368.604 E(ANGL)=2059.705 | | E(DIHE)=1654.575 E(IMPR)=207.033 E(VDW )=386.141 E(ELEC)=-14215.891 | | E(HARM)=0.000 E(CDIH)=17.159 E(NCS )=0.000 E(NOE )=44.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.718 E(kin)=59.855 temperature=4.207 | | Etotal =141.621 grad(E)=0.426 E(BOND)=57.280 E(ANGL)=49.011 | | E(DIHE)=26.895 E(IMPR)=6.567 E(VDW )=22.063 E(ELEC)=64.183 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=9.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13.363 E(kin)=7166.754 temperature=503.733 | | Etotal =-7180.117 grad(E)=36.638 E(BOND)=2418.761 E(ANGL)=2009.529 | | E(DIHE)=1776.192 E(IMPR)=198.313 E(VDW )=508.699 E(ELEC)=-14148.343 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=40.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=327.670 E(kin)=73.905 temperature=5.195 | | Etotal =340.678 grad(E)=0.541 E(BOND)=78.468 E(ANGL)=80.579 | | E(DIHE)=148.842 E(IMPR)=12.929 E(VDW )=142.306 E(ELEC)=84.542 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=9.916 | | 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 464536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-703.778 E(kin)=7130.067 temperature=501.154 | | Etotal =-7833.844 grad(E)=36.066 E(BOND)=2265.601 E(ANGL)=2096.160 | | E(DIHE)=1601.027 E(IMPR)=236.642 E(VDW )=465.082 E(ELEC)=-14539.209 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=24.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-608.296 E(kin)=7141.165 temperature=501.934 | | Etotal =-7749.461 grad(E)=35.860 E(BOND)=2321.217 E(ANGL)=2051.017 | | E(DIHE)=1614.468 E(IMPR)=218.624 E(VDW )=417.088 E(ELEC)=-14426.404 | | E(HARM)=0.000 E(CDIH)=15.016 E(NCS )=0.000 E(NOE )=39.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.451 E(kin)=54.168 temperature=3.807 | | Etotal =94.798 grad(E)=0.497 E(BOND)=47.822 E(ANGL)=43.019 | | E(DIHE)=11.766 E(IMPR)=9.040 E(VDW )=35.342 E(ELEC)=88.481 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=8.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-211.674 E(kin)=7158.225 temperature=503.133 | | Etotal =-7369.899 grad(E)=36.378 E(BOND)=2386.247 E(ANGL)=2023.359 | | E(DIHE)=1722.284 E(IMPR)=205.083 E(VDW )=478.162 E(ELEC)=-14241.030 | | E(HARM)=0.000 E(CDIH)=15.512 E(NCS )=0.000 E(NOE )=40.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=390.304 E(kin)=69.028 temperature=4.852 | | Etotal =390.389 grad(E)=0.642 E(BOND)=83.555 E(ANGL)=72.994 | | E(DIHE)=143.623 E(IMPR)=15.177 E(VDW )=125.627 E(ELEC)=156.705 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=9.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-988.509 E(kin)=7111.901 temperature=499.877 | | Etotal =-8100.410 grad(E)=35.415 E(BOND)=2244.045 E(ANGL)=2159.460 | | E(DIHE)=1587.215 E(IMPR)=231.891 E(VDW )=521.537 E(ELEC)=-14880.126 | | E(HARM)=0.000 E(CDIH)=11.164 E(NCS )=0.000 E(NOE )=24.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-849.925 E(kin)=7148.007 temperature=502.415 | | Etotal =-7997.932 grad(E)=35.540 E(BOND)=2290.628 E(ANGL)=2077.155 | | E(DIHE)=1577.312 E(IMPR)=231.114 E(VDW )=469.846 E(ELEC)=-14697.786 | | E(HARM)=0.000 E(CDIH)=18.189 E(NCS )=0.000 E(NOE )=35.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.199 E(kin)=50.021 temperature=3.516 | | Etotal =90.875 grad(E)=0.389 E(BOND)=44.071 E(ANGL)=47.471 | | E(DIHE)=7.649 E(IMPR)=4.523 E(VDW )=32.977 E(ELEC)=81.307 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=6.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-371.237 E(kin)=7155.670 temperature=502.954 | | Etotal =-7526.907 grad(E)=36.169 E(BOND)=2362.342 E(ANGL)=2036.808 | | E(DIHE)=1686.041 E(IMPR)=211.591 E(VDW )=476.083 E(ELEC)=-14355.219 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=39.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=438.275 E(kin)=64.952 temperature=4.565 | | Etotal =436.259 grad(E)=0.692 E(BOND)=86.232 E(ANGL)=71.429 | | E(DIHE)=139.377 E(IMPR)=17.462 E(VDW )=110.097 E(ELEC)=243.285 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=9.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-978.881 E(kin)=7167.815 temperature=503.807 | | Etotal =-8146.697 grad(E)=35.572 E(BOND)=2349.013 E(ANGL)=2042.656 | | E(DIHE)=1598.245 E(IMPR)=232.249 E(VDW )=654.828 E(ELEC)=-15075.859 | | E(HARM)=0.000 E(CDIH)=15.207 E(NCS )=0.000 E(NOE )=36.963 | | 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)=-980.438 E(kin)=7113.792 temperature=500.010 | | Etotal =-8094.231 grad(E)=35.517 E(BOND)=2293.999 E(ANGL)=2075.566 | | E(DIHE)=1590.354 E(IMPR)=229.810 E(VDW )=578.783 E(ELEC)=-14916.460 | | E(HARM)=0.000 E(CDIH)=18.957 E(NCS )=0.000 E(NOE )=34.760 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.667 E(kin)=43.166 temperature=3.034 | | Etotal =45.810 grad(E)=0.374 E(BOND)=36.068 E(ANGL)=43.401 | | E(DIHE)=5.574 E(IMPR)=5.077 E(VDW )=54.716 E(ELEC)=69.471 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 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)=-493.077 E(kin)=7147.294 temperature=502.365 | | Etotal =-7640.372 grad(E)=36.039 E(BOND)=2348.673 E(ANGL)=2044.559 | | E(DIHE)=1666.904 E(IMPR)=215.235 E(VDW )=496.623 E(ELEC)=-14467.467 | | E(HARM)=0.000 E(CDIH)=16.736 E(NCS )=0.000 E(NOE )=38.365 | | 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 250 steps ----------------------- | E(kin)+E(total)=461.612 E(kin)=63.469 temperature=4.461 | | Etotal =451.857 grad(E)=0.692 E(BOND)=83.404 E(ANGL)=68.547 | | E(DIHE)=130.430 E(IMPR)=17.384 E(VDW )=109.469 E(ELEC)=314.188 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=8.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1236.239 E(kin)=7092.190 temperature=498.492 | | Etotal =-8328.428 grad(E)=35.188 E(BOND)=2266.357 E(ANGL)=2049.286 | | E(DIHE)=1530.642 E(IMPR)=241.015 E(VDW )=468.497 E(ELEC)=-14942.885 | | E(HARM)=0.000 E(CDIH)=24.948 E(NCS )=0.000 E(NOE )=33.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1151.110 E(kin)=7142.892 temperature=502.056 | | Etotal =-8294.001 grad(E)=35.323 E(BOND)=2260.719 E(ANGL)=2036.984 | | E(DIHE)=1567.574 E(IMPR)=228.591 E(VDW )=517.054 E(ELEC)=-14958.941 | | E(HARM)=0.000 E(CDIH)=19.867 E(NCS )=0.000 E(NOE )=34.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.978 E(kin)=44.343 temperature=3.117 | | Etotal =65.969 grad(E)=0.243 E(BOND)=43.086 E(ANGL)=39.539 | | E(DIHE)=27.224 E(IMPR)=8.169 E(VDW )=60.095 E(ELEC)=84.670 | | E(HARM)=0.000 E(CDIH)=5.189 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-602.749 E(kin)=7146.561 temperature=502.313 | | Etotal =-7749.310 grad(E)=35.919 E(BOND)=2334.014 E(ANGL)=2043.297 | | E(DIHE)=1650.349 E(IMPR)=217.461 E(VDW )=500.028 E(ELEC)=-14549.380 | | E(HARM)=0.000 E(CDIH)=17.258 E(NCS )=0.000 E(NOE )=37.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=488.441 E(kin)=60.723 temperature=4.268 | | Etotal =479.800 grad(E)=0.693 E(BOND)=84.739 E(ANGL)=64.685 | | E(DIHE)=125.182 E(IMPR)=16.963 E(VDW )=103.180 E(ELEC)=342.059 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=8.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1207.139 E(kin)=7144.832 temperature=502.192 | | Etotal =-8351.971 grad(E)=35.375 E(BOND)=2277.918 E(ANGL)=2033.389 | | E(DIHE)=1543.791 E(IMPR)=227.925 E(VDW )=566.433 E(ELEC)=-15051.640 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=40.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1198.766 E(kin)=7112.073 temperature=499.889 | | Etotal =-8310.839 grad(E)=35.278 E(BOND)=2254.717 E(ANGL)=2067.333 | | E(DIHE)=1538.320 E(IMPR)=237.990 E(VDW )=576.847 E(ELEC)=-15041.297 | | E(HARM)=0.000 E(CDIH)=22.974 E(NCS )=0.000 E(NOE )=32.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.475 E(kin)=46.888 temperature=3.296 | | Etotal =53.939 grad(E)=0.209 E(BOND)=37.152 E(ANGL)=34.988 | | E(DIHE)=6.556 E(IMPR)=4.981 E(VDW )=39.158 E(ELEC)=34.401 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=7.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-687.895 E(kin)=7141.634 temperature=501.967 | | Etotal =-7829.529 grad(E)=35.828 E(BOND)=2322.686 E(ANGL)=2046.731 | | E(DIHE)=1634.345 E(IMPR)=220.394 E(VDW )=511.002 E(ELEC)=-14619.654 | | E(HARM)=0.000 E(CDIH)=18.075 E(NCS )=0.000 E(NOE )=36.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=498.167 E(kin)=60.169 temperature=4.229 | | Etotal =486.155 grad(E)=0.684 E(BOND)=84.392 E(ANGL)=61.904 | | E(DIHE)=122.372 E(IMPR)=17.372 E(VDW )=100.334 E(ELEC)=360.679 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=8.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1274.210 E(kin)=7109.543 temperature=499.712 | | Etotal =-8383.753 grad(E)=35.198 E(BOND)=2266.427 E(ANGL)=2046.870 | | E(DIHE)=1559.506 E(IMPR)=239.012 E(VDW )=405.162 E(ELEC)=-14963.771 | | E(HARM)=0.000 E(CDIH)=15.197 E(NCS )=0.000 E(NOE )=47.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1282.697 E(kin)=7120.694 temperature=500.495 | | Etotal =-8403.391 grad(E)=35.055 E(BOND)=2230.007 E(ANGL)=2054.833 | | E(DIHE)=1544.555 E(IMPR)=240.886 E(VDW )=477.197 E(ELEC)=-15009.840 | | E(HARM)=0.000 E(CDIH)=18.655 E(NCS )=0.000 E(NOE )=40.318 | | 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)=27.010 E(kin)=33.007 temperature=2.320 | | Etotal =32.909 grad(E)=0.168 E(BOND)=28.833 E(ANGL)=42.062 | | E(DIHE)=13.973 E(IMPR)=5.410 E(VDW )=42.215 E(ELEC)=58.877 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-762.245 E(kin)=7139.016 temperature=501.783 | | Etotal =-7901.261 grad(E)=35.731 E(BOND)=2311.101 E(ANGL)=2047.743 | | E(DIHE)=1623.121 E(IMPR)=222.955 E(VDW )=506.777 E(ELEC)=-14668.427 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=37.321 | | 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 400 steps ----------------------- | E(kin)+E(total)=505.901 E(kin)=57.896 temperature=4.069 | | Etotal =492.908 grad(E)=0.692 E(BOND)=85.295 E(ANGL)=59.845 | | E(DIHE)=118.360 E(IMPR)=17.710 E(VDW )=95.688 E(ELEC)=361.819 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=8.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1535.427 E(kin)=7173.304 temperature=504.193 | | Etotal =-8708.731 grad(E)=34.669 E(BOND)=2199.978 E(ANGL)=1960.061 | | E(DIHE)=1500.629 E(IMPR)=244.561 E(VDW )=431.120 E(ELEC)=-15082.619 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=25.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1428.293 E(kin)=7146.548 temperature=502.313 | | Etotal =-8574.841 grad(E)=34.899 E(BOND)=2212.219 E(ANGL)=2005.904 | | E(DIHE)=1535.959 E(IMPR)=231.082 E(VDW )=409.507 E(ELEC)=-15023.253 | | E(HARM)=0.000 E(CDIH)=18.003 E(NCS )=0.000 E(NOE )=35.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.682 E(kin)=41.294 temperature=2.902 | | Etotal =82.740 grad(E)=0.239 E(BOND)=40.148 E(ANGL)=29.097 | | E(DIHE)=19.625 E(IMPR)=7.672 E(VDW )=46.659 E(ELEC)=70.320 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=7.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-836.250 E(kin)=7139.853 temperature=501.842 | | Etotal =-7976.103 grad(E)=35.638 E(BOND)=2300.114 E(ANGL)=2043.094 | | E(DIHE)=1613.436 E(IMPR)=223.858 E(VDW )=495.969 E(ELEC)=-14707.852 | | E(HARM)=0.000 E(CDIH)=18.131 E(NCS )=0.000 E(NOE )=37.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=521.624 E(kin)=56.343 temperature=3.960 | | Etotal =511.404 grad(E)=0.707 E(BOND)=87.245 E(ANGL)=58.740 | | E(DIHE)=115.090 E(IMPR)=17.084 E(VDW )=96.516 E(ELEC)=359.655 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=8.315 | | 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 508620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1555.650 E(kin)=7141.830 temperature=501.981 | | Etotal =-8697.480 grad(E)=34.093 E(BOND)=2121.235 E(ANGL)=2087.338 | | E(DIHE)=1524.142 E(IMPR)=252.173 E(VDW )=457.722 E(ELEC)=-15187.174 | | E(HARM)=0.000 E(CDIH)=16.753 E(NCS )=0.000 E(NOE )=30.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1533.989 E(kin)=7114.387 temperature=500.052 | | Etotal =-8648.375 grad(E)=34.774 E(BOND)=2192.665 E(ANGL)=2046.702 | | E(DIHE)=1522.798 E(IMPR)=245.524 E(VDW )=443.328 E(ELEC)=-15150.919 | | E(HARM)=0.000 E(CDIH)=18.304 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 50 steps ----------------------- | E(kin)+E(total)=22.696 E(kin)=49.138 temperature=3.454 | | Etotal =51.485 grad(E)=0.324 E(BOND)=34.687 E(ANGL)=33.855 | | E(DIHE)=13.842 E(IMPR)=9.768 E(VDW )=16.926 E(ELEC)=44.068 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=3.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-906.024 E(kin)=7137.307 temperature=501.663 | | Etotal =-8043.331 grad(E)=35.552 E(BOND)=2289.369 E(ANGL)=2043.455 | | E(DIHE)=1604.372 E(IMPR)=226.025 E(VDW )=490.705 E(ELEC)=-14752.159 | | E(HARM)=0.000 E(CDIH)=18.148 E(NCS )=0.000 E(NOE )=36.753 | | 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 500 steps ----------------------- | E(kin)+E(total)=537.354 E(kin)=56.186 temperature=3.949 | | Etotal =525.663 grad(E)=0.726 E(BOND)=89.498 E(ANGL)=56.755 | | E(DIHE)=112.604 E(IMPR)=17.733 E(VDW )=93.069 E(ELEC)=366.440 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=8.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1516.022 E(kin)=7166.308 temperature=503.701 | | Etotal =-8682.330 grad(E)=34.618 E(BOND)=2208.133 E(ANGL)=2081.777 | | E(DIHE)=1517.883 E(IMPR)=234.357 E(VDW )=451.935 E(ELEC)=-15224.299 | | E(HARM)=0.000 E(CDIH)=17.514 E(NCS )=0.000 E(NOE )=30.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.551 E(kin)=7110.970 temperature=499.812 | | Etotal =-8613.521 grad(E)=34.809 E(BOND)=2210.425 E(ANGL)=2083.885 | | E(DIHE)=1521.284 E(IMPR)=245.923 E(VDW )=476.272 E(ELEC)=-15207.620 | | E(HARM)=0.000 E(CDIH)=22.631 E(NCS )=0.000 E(NOE )=33.679 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.653 E(kin)=42.807 temperature=3.009 | | Etotal =42.923 grad(E)=0.285 E(BOND)=39.260 E(ANGL)=38.061 | | E(DIHE)=6.425 E(IMPR)=7.363 E(VDW )=20.833 E(ELEC)=24.384 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=8.036 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-960.254 E(kin)=7134.912 temperature=501.495 | | Etotal =-8095.166 grad(E)=35.484 E(BOND)=2282.193 E(ANGL)=2047.131 | | E(DIHE)=1596.819 E(IMPR)=227.834 E(VDW )=489.393 E(ELEC)=-14793.564 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=36.473 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=540.318 E(kin)=55.622 temperature=3.910 | | Etotal =527.483 grad(E)=0.730 E(BOND)=89.089 E(ANGL)=56.525 | | E(DIHE)=110.006 E(IMPR)=17.987 E(VDW )=89.056 E(ELEC)=373.188 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=8.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1521.866 E(kin)=7160.637 temperature=503.303 | | Etotal =-8682.502 grad(E)=35.078 E(BOND)=2238.772 E(ANGL)=2030.940 | | E(DIHE)=1508.072 E(IMPR)=237.580 E(VDW )=443.759 E(ELEC)=-15194.993 | | E(HARM)=0.000 E(CDIH)=18.682 E(NCS )=0.000 E(NOE )=34.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1526.623 E(kin)=7115.543 temperature=500.133 | | Etotal =-8642.166 grad(E)=34.795 E(BOND)=2214.187 E(ANGL)=2064.923 | | E(DIHE)=1521.546 E(IMPR)=242.278 E(VDW )=461.521 E(ELEC)=-15194.860 | | E(HARM)=0.000 E(CDIH)=17.498 E(NCS )=0.000 E(NOE )=30.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.951 E(kin)=41.197 temperature=2.896 | | Etotal =45.713 grad(E)=0.269 E(BOND)=36.217 E(ANGL)=31.190 | | E(DIHE)=8.316 E(IMPR)=10.158 E(VDW )=36.818 E(ELEC)=49.161 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=2.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1007.451 E(kin)=7133.298 temperature=501.381 | | Etotal =-8140.750 grad(E)=35.427 E(BOND)=2276.526 E(ANGL)=2048.613 | | E(DIHE)=1590.546 E(IMPR)=229.037 E(VDW )=487.070 E(ELEC)=-14827.006 | | E(HARM)=0.000 E(CDIH)=18.468 E(NCS )=0.000 E(NOE )=35.996 | | 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 600 steps ----------------------- | E(kin)+E(total)=540.524 E(kin)=54.828 temperature=3.854 | | Etotal =527.335 grad(E)=0.729 E(BOND)=87.966 E(ANGL)=55.083 | | E(DIHE)=107.385 E(IMPR)=17.919 E(VDW )=86.269 E(ELEC)=374.388 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=7.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1609.168 E(kin)=7067.078 temperature=496.727 | | Etotal =-8676.246 grad(E)=34.920 E(BOND)=2272.352 E(ANGL)=2003.283 | | E(DIHE)=1495.470 E(IMPR)=222.861 E(VDW )=526.614 E(ELEC)=-15239.574 | | E(HARM)=0.000 E(CDIH)=13.536 E(NCS )=0.000 E(NOE )=29.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.836 E(kin)=7121.351 temperature=500.541 | | Etotal =-8778.187 grad(E)=34.668 E(BOND)=2193.440 E(ANGL)=2020.913 | | E(DIHE)=1515.779 E(IMPR)=230.726 E(VDW )=434.852 E(ELEC)=-15219.271 | | E(HARM)=0.000 E(CDIH)=17.008 E(NCS )=0.000 E(NOE )=28.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.543 E(kin)=57.333 temperature=4.030 | | Etotal =67.088 grad(E)=0.284 E(BOND)=44.654 E(ANGL)=30.452 | | E(DIHE)=12.393 E(IMPR)=7.640 E(VDW )=46.671 E(ELEC)=23.788 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=3.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1057.404 E(kin)=7132.379 temperature=501.317 | | Etotal =-8189.783 grad(E)=35.369 E(BOND)=2270.134 E(ANGL)=2046.482 | | E(DIHE)=1584.795 E(IMPR)=229.167 E(VDW )=483.053 E(ELEC)=-14857.180 | | E(HARM)=0.000 E(CDIH)=18.355 E(NCS )=0.000 E(NOE )=35.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=547.614 E(kin)=55.117 temperature=3.874 | | Etotal =534.686 grad(E)=0.733 E(BOND)=88.240 E(ANGL)=54.097 | | E(DIHE)=105.134 E(IMPR)=17.352 E(VDW )=85.036 E(ELEC)=374.638 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=7.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1677.534 E(kin)=7152.720 temperature=502.746 | | Etotal =-8830.254 grad(E)=34.429 E(BOND)=2170.131 E(ANGL)=2032.435 | | E(DIHE)=1498.041 E(IMPR)=225.951 E(VDW )=306.970 E(ELEC)=-15124.410 | | E(HARM)=0.000 E(CDIH)=18.974 E(NCS )=0.000 E(NOE )=41.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1654.185 E(kin)=7123.195 temperature=500.671 | | Etotal =-8777.380 grad(E)=34.664 E(BOND)=2186.819 E(ANGL)=2012.255 | | E(DIHE)=1490.560 E(IMPR)=228.726 E(VDW )=436.943 E(ELEC)=-15176.846 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=30.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.804 E(kin)=32.221 temperature=2.265 | | Etotal =31.401 grad(E)=0.179 E(BOND)=37.332 E(ANGL)=27.929 | | E(DIHE)=6.615 E(IMPR)=11.715 E(VDW )=70.274 E(ELEC)=57.086 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1100.031 E(kin)=7131.723 temperature=501.271 | | Etotal =-8231.754 grad(E)=35.318 E(BOND)=2264.183 E(ANGL)=2044.038 | | E(DIHE)=1578.064 E(IMPR)=229.136 E(VDW )=479.760 E(ELEC)=-14880.013 | | E(HARM)=0.000 E(CDIH)=18.052 E(NCS )=0.000 E(NOE )=35.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=549.646 E(kin)=53.857 temperature=3.785 | | Etotal =537.065 grad(E)=0.731 E(BOND)=88.262 E(ANGL)=53.394 | | E(DIHE)=104.191 E(IMPR)=17.012 E(VDW )=84.902 E(ELEC)=370.593 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=7.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1590.824 E(kin)=7041.807 temperature=494.951 | | Etotal =-8632.631 grad(E)=34.829 E(BOND)=2229.608 E(ANGL)=2131.935 | | E(DIHE)=1505.119 E(IMPR)=263.518 E(VDW )=385.123 E(ELEC)=-15202.498 | | E(HARM)=0.000 E(CDIH)=22.546 E(NCS )=0.000 E(NOE )=32.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.075 E(kin)=7100.470 temperature=499.074 | | Etotal =-8756.545 grad(E)=34.735 E(BOND)=2181.597 E(ANGL)=2066.160 | | E(DIHE)=1503.343 E(IMPR)=243.995 E(VDW )=313.373 E(ELEC)=-15113.835 | | E(HARM)=0.000 E(CDIH)=17.659 E(NCS )=0.000 E(NOE )=31.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.496 E(kin)=43.071 temperature=3.027 | | Etotal =53.299 grad(E)=0.256 E(BOND)=34.994 E(ANGL)=34.923 | | E(DIHE)=4.273 E(IMPR)=10.698 E(VDW )=35.886 E(ELEC)=43.610 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=6.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1137.101 E(kin)=7129.640 temperature=501.124 | | Etotal =-8266.740 grad(E)=35.279 E(BOND)=2258.677 E(ANGL)=2045.512 | | E(DIHE)=1573.082 E(IMPR)=230.126 E(VDW )=468.667 E(ELEC)=-14895.601 | | E(HARM)=0.000 E(CDIH)=18.026 E(NCS )=0.000 E(NOE )=34.769 | | 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 750 steps ----------------------- | E(kin)+E(total)=548.852 E(kin)=53.774 temperature=3.780 | | Etotal =535.290 grad(E)=0.724 E(BOND)=88.186 E(ANGL)=52.655 | | E(DIHE)=102.375 E(IMPR)=17.073 E(VDW )=92.392 E(ELEC)=362.921 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1550.792 E(kin)=7160.377 temperature=503.285 | | Etotal =-8711.169 grad(E)=34.769 E(BOND)=2185.920 E(ANGL)=2023.430 | | E(DIHE)=1519.572 E(IMPR)=254.962 E(VDW )=394.154 E(ELEC)=-15147.991 | | E(HARM)=0.000 E(CDIH)=21.101 E(NCS )=0.000 E(NOE )=37.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.635 E(kin)=7112.475 temperature=499.918 | | Etotal =-8720.110 grad(E)=34.737 E(BOND)=2191.530 E(ANGL)=2061.032 | | E(DIHE)=1510.232 E(IMPR)=260.978 E(VDW )=368.472 E(ELEC)=-15162.944 | | E(HARM)=0.000 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=32.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.802 E(kin)=43.744 temperature=3.075 | | Etotal =53.042 grad(E)=0.124 E(BOND)=35.382 E(ANGL)=35.932 | | E(DIHE)=3.613 E(IMPR)=3.874 E(VDW )=22.474 E(ELEC)=39.501 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=3.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1166.509 E(kin)=7128.567 temperature=501.049 | | Etotal =-8295.076 grad(E)=35.246 E(BOND)=2254.481 E(ANGL)=2046.482 | | E(DIHE)=1569.154 E(IMPR)=232.055 E(VDW )=462.405 E(ELEC)=-14912.310 | | E(HARM)=0.000 E(CDIH)=18.019 E(NCS )=0.000 E(NOE )=34.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=543.566 E(kin)=53.365 temperature=3.751 | | Etotal =529.950 grad(E)=0.714 E(BOND)=87.368 E(ANGL)=51.905 | | E(DIHE)=100.289 E(IMPR)=18.165 E(VDW )=92.857 E(ELEC)=357.442 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=7.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1812.486 E(kin)=7113.765 temperature=500.008 | | Etotal =-8926.250 grad(E)=34.407 E(BOND)=2156.710 E(ANGL)=2057.806 | | E(DIHE)=1507.478 E(IMPR)=265.016 E(VDW )=450.248 E(ELEC)=-15406.236 | | E(HARM)=0.000 E(CDIH)=21.910 E(NCS )=0.000 E(NOE )=20.819 | | 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)=-1686.092 E(kin)=7144.057 temperature=502.137 | | Etotal =-8830.149 grad(E)=34.726 E(BOND)=2190.768 E(ANGL)=2029.469 | | E(DIHE)=1517.979 E(IMPR)=255.144 E(VDW )=428.574 E(ELEC)=-15300.874 | | E(HARM)=0.000 E(CDIH)=21.730 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.516 E(kin)=44.291 temperature=3.113 | | Etotal =91.278 grad(E)=0.362 E(BOND)=41.629 E(ANGL)=32.854 | | E(DIHE)=5.719 E(IMPR)=5.071 E(VDW )=22.826 E(ELEC)=67.699 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=4.983 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1197.073 E(kin)=7129.478 temperature=501.113 | | Etotal =-8326.551 grad(E)=35.215 E(BOND)=2250.733 E(ANGL)=2045.482 | | E(DIHE)=1566.144 E(IMPR)=233.413 E(VDW )=460.415 E(ELEC)=-14935.167 | | E(HARM)=0.000 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=34.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=541.693 E(kin)=53.000 temperature=3.725 | | Etotal =529.780 grad(E)=0.709 E(BOND)=86.665 E(ANGL)=51.139 | | E(DIHE)=98.047 E(IMPR)=18.482 E(VDW )=90.605 E(ELEC)=358.996 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=7.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1833.769 E(kin)=7143.430 temperature=502.093 | | Etotal =-8977.199 grad(E)=34.663 E(BOND)=2137.770 E(ANGL)=2005.804 | | E(DIHE)=1475.547 E(IMPR)=242.689 E(VDW )=332.129 E(ELEC)=-15222.263 | | E(HARM)=0.000 E(CDIH)=8.828 E(NCS )=0.000 E(NOE )=42.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.168 E(kin)=7118.488 temperature=500.340 | | Etotal =-8878.656 grad(E)=34.671 E(BOND)=2189.490 E(ANGL)=2040.189 | | E(DIHE)=1486.942 E(IMPR)=251.021 E(VDW )=405.783 E(ELEC)=-15301.691 | | E(HARM)=0.000 E(CDIH)=19.111 E(NCS )=0.000 E(NOE )=30.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.453 E(kin)=51.263 temperature=3.603 | | Etotal =60.094 grad(E)=0.255 E(BOND)=38.367 E(ANGL)=34.868 | | E(DIHE)=8.899 E(IMPR)=6.402 E(VDW )=72.472 E(ELEC)=75.754 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=6.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1228.356 E(kin)=7128.868 temperature=501.070 | | Etotal =-8357.223 grad(E)=35.185 E(BOND)=2247.331 E(ANGL)=2045.188 | | E(DIHE)=1561.744 E(IMPR)=234.391 E(VDW )=457.380 E(ELEC)=-14955.529 | | E(HARM)=0.000 E(CDIH)=18.286 E(NCS )=0.000 E(NOE )=33.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=542.046 E(kin)=52.965 temperature=3.723 | | Etotal =530.348 grad(E)=0.702 E(BOND)=85.861 E(ANGL)=50.387 | | E(DIHE)=97.019 E(IMPR)=18.470 E(VDW )=90.563 E(ELEC)=359.285 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1721.349 E(kin)=7097.619 temperature=498.873 | | Etotal =-8818.969 grad(E)=34.771 E(BOND)=2150.861 E(ANGL)=2067.567 | | E(DIHE)=1496.261 E(IMPR)=231.201 E(VDW )=321.125 E(ELEC)=-15124.039 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=26.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1812.943 E(kin)=7099.059 temperature=498.975 | | Etotal =-8912.002 grad(E)=34.571 E(BOND)=2180.299 E(ANGL)=2002.669 | | E(DIHE)=1490.652 E(IMPR)=237.207 E(VDW )=318.306 E(ELEC)=-15192.522 | | E(HARM)=0.000 E(CDIH)=15.597 E(NCS )=0.000 E(NOE )=35.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.344 E(kin)=42.115 temperature=2.960 | | Etotal =64.735 grad(E)=0.337 E(BOND)=41.164 E(ANGL)=41.200 | | E(DIHE)=10.846 E(IMPR)=9.410 E(VDW )=15.027 E(ELEC)=28.053 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=5.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1259.124 E(kin)=7127.299 temperature=500.960 | | Etotal =-8386.422 grad(E)=35.152 E(BOND)=2243.803 E(ANGL)=2042.950 | | E(DIHE)=1558.002 E(IMPR)=234.539 E(VDW )=450.060 E(ELEC)=-14968.003 | | E(HARM)=0.000 E(CDIH)=18.144 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=543.581 E(kin)=52.870 temperature=3.716 | | Etotal =531.067 grad(E)=0.701 E(BOND)=85.425 E(ANGL)=50.840 | | E(DIHE)=95.788 E(IMPR)=18.118 E(VDW )=93.521 E(ELEC)=353.742 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=7.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1774.891 E(kin)=7108.245 temperature=499.620 | | Etotal =-8883.136 grad(E)=34.623 E(BOND)=2224.564 E(ANGL)=1981.243 | | E(DIHE)=1525.984 E(IMPR)=241.017 E(VDW )=320.762 E(ELEC)=-15243.226 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=50.072 | | 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)=-1728.317 E(kin)=7120.091 temperature=500.453 | | Etotal =-8848.408 grad(E)=34.674 E(BOND)=2194.609 E(ANGL)=2040.562 | | E(DIHE)=1512.429 E(IMPR)=242.254 E(VDW )=309.311 E(ELEC)=-15194.467 | | E(HARM)=0.000 E(CDIH)=13.802 E(NCS )=0.000 E(NOE )=33.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.980 E(kin)=44.708 temperature=3.142 | | Etotal =63.357 grad(E)=0.248 E(BOND)=30.528 E(ANGL)=38.210 | | E(DIHE)=11.223 E(IMPR)=12.664 E(VDW )=14.297 E(ELEC)=37.260 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=7.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1282.583 E(kin)=7126.938 temperature=500.934 | | Etotal =-8409.522 grad(E)=35.128 E(BOND)=2241.343 E(ANGL)=2042.830 | | E(DIHE)=1555.724 E(IMPR)=234.925 E(VDW )=443.023 E(ELEC)=-14979.326 | | E(HARM)=0.000 E(CDIH)=17.927 E(NCS )=0.000 E(NOE )=34.032 | | 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 1000 steps ----------------------- | E(kin)+E(total)=539.693 E(kin)=52.516 temperature=3.691 | | Etotal =527.512 grad(E)=0.694 E(BOND)=84.226 E(ANGL)=50.287 | | E(DIHE)=93.923 E(IMPR)=17.964 E(VDW )=96.230 E(ELEC)=348.400 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=7.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1814.661 E(kin)=7175.162 temperature=504.324 | | Etotal =-8989.823 grad(E)=34.261 E(BOND)=2161.479 E(ANGL)=1929.048 | | E(DIHE)=1511.843 E(IMPR)=247.507 E(VDW )=278.055 E(ELEC)=-15169.880 | | E(HARM)=0.000 E(CDIH)=17.874 E(NCS )=0.000 E(NOE )=34.250 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.602 E(kin)=7119.530 temperature=500.414 | | Etotal =-8901.132 grad(E)=34.655 E(BOND)=2188.084 E(ANGL)=1998.525 | | E(DIHE)=1513.331 E(IMPR)=247.085 E(VDW )=325.376 E(ELEC)=-15221.561 | | E(HARM)=0.000 E(CDIH)=15.812 E(NCS )=0.000 E(NOE )=32.216 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.568 E(kin)=43.470 temperature=3.055 | | Etotal =48.715 grad(E)=0.370 E(BOND)=35.645 E(ANGL)=37.276 | | E(DIHE)=6.346 E(IMPR)=4.388 E(VDW )=31.609 E(ELEC)=27.944 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=7.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1306.346 E(kin)=7126.586 temperature=500.909 | | Etotal =-8432.932 grad(E)=35.106 E(BOND)=2238.807 E(ANGL)=2040.721 | | E(DIHE)=1553.705 E(IMPR)=235.504 E(VDW )=437.421 E(ELEC)=-14990.861 | | E(HARM)=0.000 E(CDIH)=17.827 E(NCS )=0.000 E(NOE )=33.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=537.314 E(kin)=52.144 temperature=3.665 | | Etotal =525.444 grad(E)=0.689 E(BOND)=83.339 E(ANGL)=50.631 | | E(DIHE)=92.114 E(IMPR)=17.747 E(VDW )=97.440 E(ELEC)=343.948 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=7.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1649.462 E(kin)=7135.754 temperature=501.554 | | Etotal =-8785.217 grad(E)=34.792 E(BOND)=2176.934 E(ANGL)=2052.258 | | E(DIHE)=1481.472 E(IMPR)=258.274 E(VDW )=245.444 E(ELEC)=-15046.073 | | E(HARM)=0.000 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=30.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1757.943 E(kin)=7093.135 temperature=498.558 | | Etotal =-8851.078 grad(E)=34.678 E(BOND)=2189.939 E(ANGL)=2012.864 | | E(DIHE)=1492.501 E(IMPR)=243.050 E(VDW )=295.129 E(ELEC)=-15134.864 | | E(HARM)=0.000 E(CDIH)=16.035 E(NCS )=0.000 E(NOE )=34.268 | | 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)=73.297 E(kin)=38.332 temperature=2.694 | | Etotal =84.379 grad(E)=0.170 E(BOND)=20.772 E(ANGL)=57.846 | | E(DIHE)=12.164 E(IMPR)=6.733 E(VDW )=23.145 E(ELEC)=52.462 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1326.873 E(kin)=7125.065 temperature=500.803 | | Etotal =-8451.938 grad(E)=35.086 E(BOND)=2236.586 E(ANGL)=2039.454 | | E(DIHE)=1550.923 E(IMPR)=235.847 E(VDW )=430.953 E(ELEC)=-14997.406 | | E(HARM)=0.000 E(CDIH)=17.745 E(NCS )=0.000 E(NOE )=33.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=533.551 E(kin)=52.065 temperature=3.660 | | Etotal =521.011 grad(E)=0.680 E(BOND)=82.176 E(ANGL)=51.311 | | E(DIHE)=90.931 E(IMPR)=17.469 E(VDW )=99.829 E(ELEC)=337.562 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=7.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1664.982 E(kin)=7237.273 temperature=508.689 | | Etotal =-8902.255 grad(E)=34.394 E(BOND)=2114.117 E(ANGL)=2057.548 | | E(DIHE)=1479.550 E(IMPR)=247.107 E(VDW )=223.184 E(ELEC)=-15080.560 | | E(HARM)=0.000 E(CDIH)=19.732 E(NCS )=0.000 E(NOE )=37.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1659.922 E(kin)=7117.683 temperature=500.284 | | Etotal =-8777.604 grad(E)=34.707 E(BOND)=2192.142 E(ANGL)=2045.785 | | E(DIHE)=1470.281 E(IMPR)=255.802 E(VDW )=219.710 E(ELEC)=-15012.165 | | E(HARM)=0.000 E(CDIH)=16.718 E(NCS )=0.000 E(NOE )=34.123 | | 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)=25.739 E(kin)=39.588 temperature=2.783 | | Etotal =45.060 grad(E)=0.185 E(BOND)=32.533 E(ANGL)=45.074 | | E(DIHE)=8.323 E(IMPR)=13.433 E(VDW )=7.793 E(ELEC)=39.814 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1341.354 E(kin)=7124.744 temperature=500.780 | | Etotal =-8466.098 grad(E)=35.070 E(BOND)=2234.653 E(ANGL)=2039.730 | | E(DIHE)=1547.417 E(IMPR)=236.715 E(VDW )=421.768 E(ELEC)=-14998.048 | | E(HARM)=0.000 E(CDIH)=17.701 E(NCS )=0.000 E(NOE )=33.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=526.252 E(kin)=51.607 temperature=3.627 | | Etotal =513.954 grad(E)=0.671 E(BOND)=81.163 E(ANGL)=51.072 | | E(DIHE)=90.457 E(IMPR)=17.785 E(VDW )=106.728 E(ELEC)=330.260 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=7.444 | | 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 560886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1695.070 E(kin)=7043.880 temperature=495.096 | | Etotal =-8738.951 grad(E)=34.606 E(BOND)=2221.242 E(ANGL)=2045.326 | | E(DIHE)=1500.194 E(IMPR)=244.047 E(VDW )=245.287 E(ELEC)=-15038.584 | | E(HARM)=0.000 E(CDIH)=15.586 E(NCS )=0.000 E(NOE )=27.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1716.563 E(kin)=7112.818 temperature=499.942 | | Etotal =-8829.381 grad(E)=34.625 E(BOND)=2181.436 E(ANGL)=2045.041 | | E(DIHE)=1486.480 E(IMPR)=239.541 E(VDW )=267.778 E(ELEC)=-15099.155 | | E(HARM)=0.000 E(CDIH)=17.964 E(NCS )=0.000 E(NOE )=31.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.651 E(kin)=38.061 temperature=2.675 | | Etotal =41.137 grad(E)=0.204 E(BOND)=33.653 E(ANGL)=32.463 | | E(DIHE)=7.555 E(IMPR)=11.156 E(VDW )=22.380 E(ELEC)=44.361 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=5.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1356.987 E(kin)=7124.247 temperature=500.745 | | Etotal =-8481.234 grad(E)=35.051 E(BOND)=2232.436 E(ANGL)=2039.951 | | E(DIHE)=1544.878 E(IMPR)=236.832 E(VDW )=415.352 E(ELEC)=-15002.261 | | E(HARM)=0.000 E(CDIH)=17.712 E(NCS )=0.000 E(NOE )=33.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=520.614 E(kin)=51.170 temperature=3.597 | | Etotal =508.412 grad(E)=0.664 E(BOND)=80.457 E(ANGL)=50.445 | | E(DIHE)=89.399 E(IMPR)=17.568 E(VDW )=109.014 E(ELEC)=324.064 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=7.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1807.927 E(kin)=7152.525 temperature=502.733 | | Etotal =-8960.451 grad(E)=34.345 E(BOND)=2175.753 E(ANGL)=1964.575 | | E(DIHE)=1518.568 E(IMPR)=239.933 E(VDW )=162.046 E(ELEC)=-15068.599 | | E(HARM)=0.000 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=34.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1776.326 E(kin)=7129.879 temperature=501.141 | | Etotal =-8906.205 grad(E)=34.533 E(BOND)=2188.340 E(ANGL)=1998.959 | | E(DIHE)=1506.821 E(IMPR)=239.342 E(VDW )=266.256 E(ELEC)=-15153.211 | | E(HARM)=0.000 E(CDIH)=15.409 E(NCS )=0.000 E(NOE )=31.879 | | 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)=50.185 E(kin)=46.507 temperature=3.269 | | Etotal =57.599 grad(E)=0.234 E(BOND)=41.656 E(ANGL)=37.663 | | E(DIHE)=10.245 E(IMPR)=6.797 E(VDW )=47.155 E(ELEC)=54.822 | | E(HARM)=0.000 E(CDIH)=4.903 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 1250 steps ----------------------------- | E(kin)+E(total)=-1373.761 E(kin)=7124.472 temperature=500.761 | | Etotal =-8498.233 grad(E)=35.031 E(BOND)=2230.672 E(ANGL)=2038.311 | | E(DIHE)=1543.355 E(IMPR)=236.933 E(VDW )=409.388 E(ELEC)=-15008.299 | | E(HARM)=0.000 E(CDIH)=17.619 E(NCS )=0.000 E(NOE )=33.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=516.770 E(kin)=51.004 temperature=3.585 | | Etotal =505.184 grad(E)=0.660 E(BOND)=79.740 E(ANGL)=50.637 | | E(DIHE)=87.934 E(IMPR)=17.273 E(VDW )=111.136 E(ELEC)=319.080 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=7.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1736.292 E(kin)=7079.401 temperature=497.593 | | Etotal =-8815.693 grad(E)=34.873 E(BOND)=2212.321 E(ANGL)=1990.028 | | E(DIHE)=1493.356 E(IMPR)=234.066 E(VDW )=182.586 E(ELEC)=-14980.978 | | E(HARM)=0.000 E(CDIH)=21.035 E(NCS )=0.000 E(NOE )=31.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1800.277 E(kin)=7103.722 temperature=499.302 | | Etotal =-8903.999 grad(E)=34.484 E(BOND)=2177.879 E(ANGL)=2001.010 | | E(DIHE)=1502.239 E(IMPR)=238.133 E(VDW )=190.126 E(ELEC)=-15066.929 | | E(HARM)=0.000 E(CDIH)=17.543 E(NCS )=0.000 E(NOE )=35.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.070 E(kin)=44.065 temperature=3.097 | | Etotal =57.535 grad(E)=0.255 E(BOND)=33.320 E(ANGL)=35.836 | | E(DIHE)=15.858 E(IMPR)=6.282 E(VDW )=23.764 E(ELEC)=35.032 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.490 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1390.165 E(kin)=7123.674 temperature=500.705 | | Etotal =-8513.840 grad(E)=35.010 E(BOND)=2228.641 E(ANGL)=2036.877 | | E(DIHE)=1541.774 E(IMPR)=236.979 E(VDW )=400.955 E(ELEC)=-15010.554 | | E(HARM)=0.000 E(CDIH)=17.616 E(NCS )=0.000 E(NOE )=33.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=513.371 E(kin)=50.911 temperature=3.578 | | Etotal =501.609 grad(E)=0.658 E(BOND)=79.118 E(ANGL)=50.659 | | E(DIHE)=86.644 E(IMPR)=16.984 E(VDW )=116.944 E(ELEC)=313.162 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1729.472 E(kin)=7164.060 temperature=503.543 | | Etotal =-8893.532 grad(E)=34.732 E(BOND)=2141.140 E(ANGL)=2044.856 | | E(DIHE)=1475.894 E(IMPR)=239.513 E(VDW )=240.037 E(ELEC)=-15074.459 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=23.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.314 E(kin)=7115.143 temperature=500.105 | | Etotal =-8835.457 grad(E)=34.565 E(BOND)=2178.853 E(ANGL)=2030.481 | | E(DIHE)=1480.447 E(IMPR)=233.183 E(VDW )=238.364 E(ELEC)=-15042.890 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=30.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.339 E(kin)=45.110 temperature=3.171 | | Etotal =51.187 grad(E)=0.280 E(BOND)=29.866 E(ANGL)=26.264 | | E(DIHE)=13.117 E(IMPR)=4.093 E(VDW )=48.851 E(ELEC)=26.656 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1402.393 E(kin)=7123.358 temperature=500.683 | | Etotal =-8525.751 grad(E)=34.993 E(BOND)=2226.797 E(ANGL)=2036.640 | | E(DIHE)=1539.503 E(IMPR)=236.838 E(VDW )=394.933 E(ELEC)=-15011.752 | | E(HARM)=0.000 E(CDIH)=17.527 E(NCS )=0.000 E(NOE )=33.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=507.647 E(kin)=50.734 temperature=3.566 | | Etotal =496.064 grad(E)=0.653 E(BOND)=78.417 E(ANGL)=49.983 | | E(DIHE)=85.846 E(IMPR)=16.701 E(VDW )=119.166 E(ELEC)=307.411 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=7.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1811.369 E(kin)=7098.063 temperature=498.905 | | Etotal =-8909.432 grad(E)=34.628 E(BOND)=2150.347 E(ANGL)=2029.355 | | E(DIHE)=1493.506 E(IMPR)=228.624 E(VDW )=294.379 E(ELEC)=-15167.626 | | E(HARM)=0.000 E(CDIH)=18.822 E(NCS )=0.000 E(NOE )=43.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.233 E(kin)=7122.723 temperature=500.638 | | Etotal =-8925.955 grad(E)=34.478 E(BOND)=2167.313 E(ANGL)=2024.398 | | E(DIHE)=1487.587 E(IMPR)=229.209 E(VDW )=269.833 E(ELEC)=-15157.439 | | E(HARM)=0.000 E(CDIH)=16.163 E(NCS )=0.000 E(NOE )=36.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.055 E(kin)=38.570 temperature=2.711 | | Etotal =43.476 grad(E)=0.256 E(BOND)=44.312 E(ANGL)=39.590 | | E(DIHE)=14.801 E(IMPR)=5.020 E(VDW )=16.007 E(ELEC)=31.786 | | E(HARM)=0.000 E(CDIH)=4.325 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1416.709 E(kin)=7123.336 temperature=500.681 | | Etotal =-8540.044 grad(E)=34.975 E(BOND)=2224.673 E(ANGL)=2036.203 | | E(DIHE)=1537.649 E(IMPR)=236.566 E(VDW )=390.465 E(ELEC)=-15016.955 | | E(HARM)=0.000 E(CDIH)=17.479 E(NCS )=0.000 E(NOE )=33.876 | | 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 1400 steps ----------------------- | E(kin)+E(total)=504.055 E(kin)=50.350 temperature=3.539 | | Etotal =492.822 grad(E)=0.650 E(BOND)=78.241 E(ANGL)=49.702 | | E(DIHE)=84.894 E(IMPR)=16.488 E(VDW )=119.338 E(ELEC)=303.140 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=7.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1843.510 E(kin)=7145.623 temperature=502.248 | | Etotal =-8989.134 grad(E)=34.504 E(BOND)=2148.135 E(ANGL)=2033.861 | | E(DIHE)=1457.923 E(IMPR)=247.315 E(VDW )=210.801 E(ELEC)=-15142.029 | | E(HARM)=0.000 E(CDIH)=23.319 E(NCS )=0.000 E(NOE )=31.541 | | 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)=-1818.966 E(kin)=7118.499 temperature=500.341 | | Etotal =-8937.465 grad(E)=34.480 E(BOND)=2170.687 E(ANGL)=2022.402 | | E(DIHE)=1493.819 E(IMPR)=230.648 E(VDW )=185.072 E(ELEC)=-15087.348 | | E(HARM)=0.000 E(CDIH)=16.162 E(NCS )=0.000 E(NOE )=31.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.473 E(kin)=41.599 temperature=2.924 | | Etotal =45.371 grad(E)=0.164 E(BOND)=37.952 E(ANGL)=29.980 | | E(DIHE)=18.525 E(IMPR)=7.815 E(VDW )=51.141 E(ELEC)=55.062 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=5.712 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1430.580 E(kin)=7123.169 temperature=500.669 | | Etotal =-8553.749 grad(E)=34.958 E(BOND)=2222.811 E(ANGL)=2035.727 | | E(DIHE)=1536.137 E(IMPR)=236.362 E(VDW )=383.383 E(ELEC)=-15019.382 | | E(HARM)=0.000 E(CDIH)=17.433 E(NCS )=0.000 E(NOE )=33.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=500.715 E(kin)=50.082 temperature=3.520 | | Etotal =489.723 grad(E)=0.646 E(BOND)=77.828 E(ANGL)=49.218 | | E(DIHE)=83.871 E(IMPR)=16.302 E(VDW )=123.471 E(ELEC)=298.319 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=7.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1802.684 E(kin)=7079.449 temperature=497.596 | | Etotal =-8882.133 grad(E)=34.652 E(BOND)=2193.700 E(ANGL)=2032.490 | | E(DIHE)=1452.669 E(IMPR)=234.747 E(VDW )=287.327 E(ELEC)=-15128.445 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=32.152 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1802.574 E(kin)=7106.959 temperature=499.530 | | Etotal =-8909.533 grad(E)=34.561 E(BOND)=2179.026 E(ANGL)=2015.026 | | E(DIHE)=1453.468 E(IMPR)=244.712 E(VDW )=247.650 E(ELEC)=-15097.469 | | E(HARM)=0.000 E(CDIH)=18.764 E(NCS )=0.000 E(NOE )=29.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.795 E(kin)=40.969 temperature=2.880 | | Etotal =41.356 grad(E)=0.178 E(BOND)=34.597 E(ANGL)=26.227 | | E(DIHE)=9.003 E(IMPR)=6.777 E(VDW )=25.062 E(ELEC)=22.995 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1442.980 E(kin)=7122.628 temperature=500.631 | | Etotal =-8565.608 grad(E)=34.944 E(BOND)=2221.352 E(ANGL)=2035.037 | | E(DIHE)=1533.382 E(IMPR)=236.640 E(VDW )=378.858 E(ELEC)=-15021.985 | | E(HARM)=0.000 E(CDIH)=17.478 E(NCS )=0.000 E(NOE )=33.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=496.828 E(kin)=49.890 temperature=3.507 | | Etotal =485.767 grad(E)=0.640 E(BOND)=77.182 E(ANGL)=48.769 | | E(DIHE)=83.802 E(IMPR)=16.145 E(VDW )=123.901 E(ELEC)=293.670 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=7.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1820.534 E(kin)=7099.659 temperature=499.017 | | Etotal =-8920.193 grad(E)=34.692 E(BOND)=2147.943 E(ANGL)=2054.488 | | E(DIHE)=1463.460 E(IMPR)=231.328 E(VDW )=203.552 E(ELEC)=-15067.858 | | E(HARM)=0.000 E(CDIH)=23.098 E(NCS )=0.000 E(NOE )=23.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1777.557 E(kin)=7116.100 temperature=500.172 | | Etotal =-8893.657 grad(E)=34.609 E(BOND)=2175.725 E(ANGL)=2028.748 | | E(DIHE)=1468.466 E(IMPR)=236.308 E(VDW )=242.496 E(ELEC)=-15096.239 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=33.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.332 E(kin)=38.776 temperature=2.725 | | Etotal =46.822 grad(E)=0.171 E(BOND)=30.081 E(ANGL)=26.388 | | E(DIHE)=7.669 E(IMPR)=5.625 E(VDW )=37.292 E(ELEC)=16.037 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=6.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1453.772 E(kin)=7122.418 temperature=500.616 | | Etotal =-8576.190 grad(E)=34.934 E(BOND)=2219.880 E(ANGL)=2034.834 | | E(DIHE)=1531.287 E(IMPR)=236.629 E(VDW )=374.459 E(ELEC)=-15024.380 | | E(HARM)=0.000 E(CDIH)=17.471 E(NCS )=0.000 E(NOE )=33.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=492.339 E(kin)=49.583 temperature=3.485 | | Etotal =481.444 grad(E)=0.633 E(BOND)=76.544 E(ANGL)=48.222 | | E(DIHE)=83.244 E(IMPR)=15.915 E(VDW )=124.425 E(ELEC)=289.207 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=7.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1752.184 E(kin)=7020.310 temperature=493.440 | | Etotal =-8772.494 grad(E)=35.313 E(BOND)=2227.630 E(ANGL)=2108.480 | | E(DIHE)=1460.660 E(IMPR)=229.625 E(VDW )=212.901 E(ELEC)=-15056.771 | | E(HARM)=0.000 E(CDIH)=17.142 E(NCS )=0.000 E(NOE )=27.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1777.525 E(kin)=7105.310 temperature=499.414 | | Etotal =-8882.835 grad(E)=34.647 E(BOND)=2169.527 E(ANGL)=2053.042 | | E(DIHE)=1460.153 E(IMPR)=231.015 E(VDW )=154.088 E(ELEC)=-14994.643 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=28.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.992 E(kin)=39.791 temperature=2.797 | | Etotal =41.371 grad(E)=0.270 E(BOND)=42.768 E(ANGL)=34.151 | | E(DIHE)=7.430 E(IMPR)=9.173 E(VDW )=24.362 E(ELEC)=28.643 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1463.890 E(kin)=7121.883 temperature=500.579 | | Etotal =-8585.773 grad(E)=34.925 E(BOND)=2218.307 E(ANGL)=2035.403 | | E(DIHE)=1529.065 E(IMPR)=236.454 E(VDW )=367.573 E(ELEC)=-15023.451 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=33.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=487.860 E(kin)=49.397 temperature=3.472 | | Etotal =476.912 grad(E)=0.627 E(BOND)=76.222 E(ANGL)=47.950 | | E(DIHE)=82.873 E(IMPR)=15.778 E(VDW )=128.400 E(ELEC)=284.744 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=7.139 | | 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 566515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1794.753 E(kin)=7151.506 temperature=502.661 | | Etotal =-8946.259 grad(E)=34.601 E(BOND)=2201.401 E(ANGL)=2022.277 | | E(DIHE)=1476.924 E(IMPR)=234.376 E(VDW )=308.636 E(ELEC)=-15229.143 | | E(HARM)=0.000 E(CDIH)=19.153 E(NCS )=0.000 E(NOE )=20.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.641 E(kin)=7120.262 temperature=500.465 | | Etotal =-8910.903 grad(E)=34.581 E(BOND)=2169.613 E(ANGL)=2029.428 | | E(DIHE)=1475.924 E(IMPR)=236.784 E(VDW )=229.103 E(ELEC)=-15097.788 | | E(HARM)=0.000 E(CDIH)=21.493 E(NCS )=0.000 E(NOE )=24.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.828 E(kin)=50.014 temperature=3.515 | | Etotal =49.671 grad(E)=0.296 E(BOND)=51.765 E(ANGL)=38.963 | | E(DIHE)=8.257 E(IMPR)=5.662 E(VDW )=29.528 E(ELEC)=44.930 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1473.791 E(kin)=7121.834 temperature=500.575 | | Etotal =-8595.625 grad(E)=34.914 E(BOND)=2216.831 E(ANGL)=2035.222 | | E(DIHE)=1527.454 E(IMPR)=236.464 E(VDW )=363.377 E(ELEC)=-15025.704 | | E(HARM)=0.000 E(CDIH)=17.522 E(NCS )=0.000 E(NOE )=33.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=483.679 E(kin)=49.416 temperature=3.473 | | Etotal =473.005 grad(E)=0.622 E(BOND)=76.057 E(ANGL)=47.713 | | E(DIHE)=82.128 E(IMPR)=15.569 E(VDW )=128.751 E(ELEC)=280.795 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=7.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1782.937 E(kin)=7123.829 temperature=500.716 | | Etotal =-8906.766 grad(E)=34.169 E(BOND)=2182.464 E(ANGL)=1977.126 | | E(DIHE)=1460.541 E(IMPR)=221.553 E(VDW )=192.290 E(ELEC)=-15005.620 | | E(HARM)=0.000 E(CDIH)=19.201 E(NCS )=0.000 E(NOE )=45.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.454 E(kin)=7110.482 temperature=499.778 | | Etotal =-8948.936 grad(E)=34.519 E(BOND)=2174.809 E(ANGL)=2024.846 | | E(DIHE)=1469.744 E(IMPR)=228.035 E(VDW )=292.964 E(ELEC)=-15185.207 | | E(HARM)=0.000 E(CDIH)=17.694 E(NCS )=0.000 E(NOE )=28.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.935 E(kin)=54.653 temperature=3.841 | | Etotal =67.835 grad(E)=0.335 E(BOND)=33.162 E(ANGL)=40.551 | | E(DIHE)=10.513 E(IMPR)=8.193 E(VDW )=44.807 E(ELEC)=100.403 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=6.430 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1484.517 E(kin)=7121.500 temperature=500.552 | | Etotal =-8606.017 grad(E)=34.903 E(BOND)=2215.595 E(ANGL)=2034.917 | | E(DIHE)=1525.757 E(IMPR)=236.216 E(VDW )=361.306 E(ELEC)=-15030.395 | | E(HARM)=0.000 E(CDIH)=17.527 E(NCS )=0.000 E(NOE )=33.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=480.533 E(kin)=49.615 temperature=3.487 | | Etotal =469.949 grad(E)=0.619 E(BOND)=75.480 E(ANGL)=47.550 | | E(DIHE)=81.516 E(IMPR)=15.468 E(VDW )=127.632 E(ELEC)=278.477 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=7.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1856.091 E(kin)=7100.674 temperature=499.088 | | Etotal =-8956.764 grad(E)=34.823 E(BOND)=2216.818 E(ANGL)=1995.143 | | E(DIHE)=1458.272 E(IMPR)=204.218 E(VDW )=234.347 E(ELEC)=-15121.513 | | E(HARM)=0.000 E(CDIH)=16.189 E(NCS )=0.000 E(NOE )=39.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.653 E(kin)=7123.863 temperature=500.718 | | Etotal =-8889.516 grad(E)=34.651 E(BOND)=2172.981 E(ANGL)=2020.820 | | E(DIHE)=1461.642 E(IMPR)=214.341 E(VDW )=191.928 E(ELEC)=-15003.181 | | E(HARM)=0.000 E(CDIH)=17.109 E(NCS )=0.000 E(NOE )=34.843 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.817 E(kin)=45.764 temperature=3.217 | | Etotal =61.920 grad(E)=0.274 E(BOND)=35.116 E(ANGL)=34.988 | | E(DIHE)=8.090 E(IMPR)=6.432 E(VDW )=32.020 E(ELEC)=46.694 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=7.154 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1492.549 E(kin)=7121.568 temperature=500.557 | | Etotal =-8614.117 grad(E)=34.895 E(BOND)=2214.377 E(ANGL)=2034.514 | | E(DIHE)=1523.925 E(IMPR)=235.591 E(VDW )=356.466 E(ELEC)=-15029.617 | | E(HARM)=0.000 E(CDIH)=17.516 E(NCS )=0.000 E(NOE )=33.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=475.959 E(kin)=49.511 temperature=3.480 | | Etotal =465.706 grad(E)=0.614 E(BOND)=74.968 E(ANGL)=47.296 | | E(DIHE)=81.062 E(IMPR)=15.713 E(VDW )=129.035 E(ELEC)=274.621 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=7.265 | | 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 567037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1846.934 E(kin)=7154.511 temperature=502.872 | | Etotal =-9001.445 grad(E)=34.344 E(BOND)=2105.397 E(ANGL)=1993.034 | | E(DIHE)=1451.228 E(IMPR)=220.630 E(VDW )=141.196 E(ELEC)=-14975.572 | | E(HARM)=0.000 E(CDIH)=19.367 E(NCS )=0.000 E(NOE )=43.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1869.202 E(kin)=7112.608 temperature=499.927 | | Etotal =-8981.811 grad(E)=34.593 E(BOND)=2170.018 E(ANGL)=1996.047 | | E(DIHE)=1445.886 E(IMPR)=228.757 E(VDW )=242.963 E(ELEC)=-15116.099 | | E(HARM)=0.000 E(CDIH)=17.209 E(NCS )=0.000 E(NOE )=33.408 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.458 E(kin)=42.095 temperature=2.959 | | Etotal =49.130 grad(E)=0.311 E(BOND)=42.832 E(ANGL)=30.852 | | E(DIHE)=6.046 E(IMPR)=9.137 E(VDW )=37.599 E(ELEC)=48.320 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=5.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1503.012 E(kin)=7121.319 temperature=500.539 | | Etotal =-8624.331 grad(E)=34.887 E(BOND)=2213.145 E(ANGL)=2033.445 | | E(DIHE)=1521.757 E(IMPR)=235.401 E(VDW )=353.314 E(ELEC)=-15032.020 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=33.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=473.387 E(kin)=49.342 temperature=3.468 | | Etotal =463.223 grad(E)=0.609 E(BOND)=74.620 E(ANGL)=47.341 | | E(DIHE)=80.956 E(IMPR)=15.608 E(VDW )=128.743 E(ELEC)=271.272 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1822.842 E(kin)=7149.005 temperature=502.485 | | Etotal =-8971.847 grad(E)=34.621 E(BOND)=2139.112 E(ANGL)=2036.837 | | E(DIHE)=1459.993 E(IMPR)=215.615 E(VDW )=227.003 E(ELEC)=-15091.887 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=28.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.254 E(kin)=7111.623 temperature=499.858 | | Etotal =-8952.877 grad(E)=34.630 E(BOND)=2183.194 E(ANGL)=2001.350 | | E(DIHE)=1463.207 E(IMPR)=224.849 E(VDW )=173.579 E(ELEC)=-15044.697 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=30.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.738 E(kin)=34.624 temperature=2.434 | | Etotal =35.413 grad(E)=0.231 E(BOND)=37.546 E(ANGL)=30.376 | | E(DIHE)=6.638 E(IMPR)=10.250 E(VDW )=48.832 E(ELEC)=78.374 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=6.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1512.153 E(kin)=7121.057 temperature=500.521 | | Etotal =-8633.210 grad(E)=34.880 E(BOND)=2212.336 E(ANGL)=2032.578 | | E(DIHE)=1520.175 E(IMPR)=235.116 E(VDW )=348.456 E(ELEC)=-15032.362 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=33.062 | | 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 1850 steps ----------------------- | E(kin)+E(total)=470.161 E(kin)=49.028 temperature=3.446 | | Etotal =460.053 grad(E)=0.604 E(BOND)=74.022 E(ANGL)=47.251 | | E(DIHE)=80.425 E(IMPR)=15.582 E(VDW )=130.540 E(ELEC)=267.899 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=7.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1823.605 E(kin)=7186.102 temperature=505.093 | | Etotal =-9009.707 grad(E)=34.174 E(BOND)=2163.961 E(ANGL)=2010.341 | | E(DIHE)=1447.217 E(IMPR)=218.977 E(VDW )=236.669 E(ELEC)=-15122.548 | | E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=25.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.221 E(kin)=7113.489 temperature=499.989 | | Etotal =-8941.710 grad(E)=34.676 E(BOND)=2191.359 E(ANGL)=2005.371 | | E(DIHE)=1461.862 E(IMPR)=219.767 E(VDW )=252.342 E(ELEC)=-15118.777 | | E(HARM)=0.000 E(CDIH)=15.165 E(NCS )=0.000 E(NOE )=31.200 | | 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)=12.854 E(kin)=44.889 temperature=3.155 | | Etotal =45.753 grad(E)=0.337 E(BOND)=41.486 E(ANGL)=39.614 | | E(DIHE)=9.716 E(IMPR)=5.563 E(VDW )=30.091 E(ELEC)=34.735 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1520.471 E(kin)=7120.858 temperature=500.507 | | Etotal =-8641.329 grad(E)=34.875 E(BOND)=2211.784 E(ANGL)=2031.862 | | E(DIHE)=1518.640 E(IMPR)=234.712 E(VDW )=345.927 E(ELEC)=-15034.636 | | E(HARM)=0.000 E(CDIH)=17.370 E(NCS )=0.000 E(NOE )=33.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=466.688 E(kin)=48.938 temperature=3.440 | | Etotal =456.698 grad(E)=0.599 E(BOND)=73.428 E(ANGL)=47.267 | | E(DIHE)=79.922 E(IMPR)=15.597 E(VDW )=129.818 E(ELEC)=264.772 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=7.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1841.811 E(kin)=7220.675 temperature=507.523 | | Etotal =-9062.486 grad(E)=33.894 E(BOND)=2168.283 E(ANGL)=1932.698 | | E(DIHE)=1465.807 E(IMPR)=203.174 E(VDW )=227.689 E(ELEC)=-15106.052 | | E(HARM)=0.000 E(CDIH)=13.773 E(NCS )=0.000 E(NOE )=32.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.030 E(kin)=7115.690 temperature=500.144 | | Etotal =-8971.720 grad(E)=34.704 E(BOND)=2184.713 E(ANGL)=1970.170 | | E(DIHE)=1462.980 E(IMPR)=204.801 E(VDW )=244.928 E(ELEC)=-15090.089 | | E(HARM)=0.000 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=35.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.138 E(kin)=49.497 temperature=3.479 | | Etotal =53.490 grad(E)=0.456 E(BOND)=45.203 E(ANGL)=44.614 | | E(DIHE)=5.700 E(IMPR)=5.489 E(VDW )=15.112 E(ELEC)=28.620 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=4.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1529.075 E(kin)=7120.725 temperature=500.498 | | Etotal =-8649.800 grad(E)=34.870 E(BOND)=2211.090 E(ANGL)=2030.280 | | E(DIHE)=1517.213 E(IMPR)=233.945 E(VDW )=343.337 E(ELEC)=-15036.058 | | E(HARM)=0.000 E(CDIH)=17.320 E(NCS )=0.000 E(NOE )=33.074 | | 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 1950 steps ----------------------- | E(kin)+E(total)=463.720 E(kin)=48.959 temperature=3.441 | | Etotal =453.900 grad(E)=0.596 E(BOND)=72.967 E(ANGL)=48.197 | | E(DIHE)=79.385 E(IMPR)=16.129 E(VDW )=129.156 E(ELEC)=261.543 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=7.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1821.893 E(kin)=7170.877 temperature=504.023 | | Etotal =-8992.770 grad(E)=34.287 E(BOND)=2112.445 E(ANGL)=1943.042 | | E(DIHE)=1463.500 E(IMPR)=222.647 E(VDW )=154.879 E(ELEC)=-14938.309 | | E(HARM)=0.000 E(CDIH)=21.217 E(NCS )=0.000 E(NOE )=27.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1787.610 E(kin)=7111.547 temperature=499.852 | | Etotal =-8899.157 grad(E)=34.797 E(BOND)=2184.988 E(ANGL)=1982.644 | | E(DIHE)=1468.229 E(IMPR)=223.332 E(VDW )=186.798 E(ELEC)=-14988.914 | | E(HARM)=0.000 E(CDIH)=14.027 E(NCS )=0.000 E(NOE )=29.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.609 E(kin)=45.213 temperature=3.178 | | Etotal =53.136 grad(E)=0.342 E(BOND)=44.781 E(ANGL)=46.482 | | E(DIHE)=6.296 E(IMPR)=9.995 E(VDW )=50.970 E(ELEC)=48.226 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=3.724 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1535.538 E(kin)=7120.496 temperature=500.481 | | Etotal =-8656.034 grad(E)=34.869 E(BOND)=2210.437 E(ANGL)=2029.089 | | E(DIHE)=1515.988 E(IMPR)=233.680 E(VDW )=339.423 E(ELEC)=-15034.880 | | E(HARM)=0.000 E(CDIH)=17.237 E(NCS )=0.000 E(NOE )=32.990 | | 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 2000 steps ----------------------- | E(kin)+E(total)=459.693 E(kin)=48.890 temperature=3.436 | | Etotal =449.957 grad(E)=0.592 E(BOND)=72.511 E(ANGL)=48.726 | | E(DIHE)=78.765 E(IMPR)=16.090 E(VDW )=130.102 E(ELEC)=258.470 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=7.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4773 SELRPN: 0 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.02217 -0.02023 -0.00470 ang. mom. [amu A/ps] : -76554.81942 142588.77625-180816.47934 kin. ener. [Kcal/mol] : 0.26317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 12493 exclusions, 4287 interactions(1-4) and 8206 GB exclusions NBONDS: found 568137 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)=-770.301 E(kin)=7139.112 temperature=501.790 | | Etotal =-7909.414 grad(E)=33.800 E(BOND)=2072.659 E(ANGL)=2001.459 | | E(DIHE)=2439.166 E(IMPR)=311.706 E(VDW )=154.879 E(ELEC)=-14938.309 | | E(HARM)=0.000 E(CDIH)=21.217 E(NCS )=0.000 E(NOE )=27.810 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-949.358 E(kin)=7129.189 temperature=501.092 | | Etotal =-8078.548 grad(E)=34.649 E(BOND)=2220.706 E(ANGL)=1974.629 | | E(DIHE)=2295.472 E(IMPR)=267.325 E(VDW )=205.450 E(ELEC)=-15104.295 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=47.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-832.567 E(kin)=7137.762 temperature=501.695 | | Etotal =-7970.329 grad(E)=35.182 E(BOND)=2214.237 E(ANGL)=2055.320 | | E(DIHE)=2324.568 E(IMPR)=281.365 E(VDW )=163.676 E(ELEC)=-15055.759 | | E(HARM)=0.000 E(CDIH)=14.741 E(NCS )=0.000 E(NOE )=31.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.923 E(kin)=83.981 temperature=5.903 | | Etotal =131.992 grad(E)=0.684 E(BOND)=48.226 E(ANGL)=58.116 | | E(DIHE)=49.276 E(IMPR)=8.973 E(VDW )=20.763 E(ELEC)=37.186 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=10.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-814.744 E(kin)=7141.537 temperature=501.960 | | Etotal =-7956.281 grad(E)=35.290 E(BOND)=2222.001 E(ANGL)=2030.965 | | E(DIHE)=2304.968 E(IMPR)=262.202 E(VDW )=221.374 E(ELEC)=-15038.328 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=28.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-839.103 E(kin)=7098.551 temperature=498.939 | | Etotal =-7937.654 grad(E)=35.273 E(BOND)=2228.612 E(ANGL)=2051.854 | | E(DIHE)=2300.621 E(IMPR)=266.977 E(VDW )=270.731 E(ELEC)=-15112.426 | | E(HARM)=0.000 E(CDIH)=17.201 E(NCS )=0.000 E(NOE )=38.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.889 E(kin)=50.959 temperature=3.582 | | Etotal =66.039 grad(E)=0.454 E(BOND)=30.366 E(ANGL)=47.075 | | E(DIHE)=6.045 E(IMPR)=4.089 E(VDW )=24.673 E(ELEC)=35.868 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=4.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-835.835 E(kin)=7118.157 temperature=500.317 | | Etotal =-7953.991 grad(E)=35.227 E(BOND)=2221.425 E(ANGL)=2053.587 | | E(DIHE)=2312.594 E(IMPR)=274.171 E(VDW )=217.204 E(ELEC)=-15084.092 | | E(HARM)=0.000 E(CDIH)=15.971 E(NCS )=0.000 E(NOE )=35.149 | | 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 100 steps ----------------------- | E(kin)+E(total)=81.300 E(kin)=72.175 temperature=5.073 | | Etotal =105.633 grad(E)=0.582 E(BOND)=40.934 E(ANGL)=52.913 | | E(DIHE)=37.090 E(IMPR)=10.018 E(VDW )=58.182 E(ELEC)=46.232 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=8.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-891.234 E(kin)=7035.319 temperature=494.495 | | Etotal =-7926.553 grad(E)=35.650 E(BOND)=2237.660 E(ANGL)=2074.822 | | E(DIHE)=2291.884 E(IMPR)=260.003 E(VDW )=201.762 E(ELEC)=-15033.279 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=33.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-853.682 E(kin)=7121.810 temperature=500.574 | | Etotal =-7975.492 grad(E)=35.294 E(BOND)=2232.569 E(ANGL)=2047.507 | | E(DIHE)=2292.043 E(IMPR)=267.236 E(VDW )=194.340 E(ELEC)=-15053.597 | | E(HARM)=0.000 E(CDIH)=13.446 E(NCS )=0.000 E(NOE )=30.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.599 E(kin)=65.483 temperature=4.603 | | Etotal =78.925 grad(E)=0.540 E(BOND)=43.308 E(ANGL)=49.033 | | E(DIHE)=6.659 E(IMPR)=8.287 E(VDW )=19.781 E(ELEC)=50.169 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=3.665 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-841.784 E(kin)=7119.374 temperature=500.403 | | Etotal =-7961.158 grad(E)=35.249 E(BOND)=2225.139 E(ANGL)=2051.560 | | E(DIHE)=2305.744 E(IMPR)=271.859 E(VDW )=209.582 E(ELEC)=-15073.927 | | E(HARM)=0.000 E(CDIH)=15.129 E(NCS )=0.000 E(NOE )=33.754 | | 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)=71.905 E(kin)=70.036 temperature=4.923 | | Etotal =98.072 grad(E)=0.569 E(BOND)=42.070 E(ANGL)=51.731 | | E(DIHE)=32.028 E(IMPR)=10.024 E(VDW )=50.034 E(ELEC)=49.705 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-946.866 E(kin)=7073.230 temperature=497.159 | | Etotal =-8020.096 grad(E)=35.446 E(BOND)=2186.409 E(ANGL)=2077.611 | | E(DIHE)=2297.990 E(IMPR)=261.489 E(VDW )=199.691 E(ELEC)=-15085.453 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=28.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-936.398 E(kin)=7121.675 temperature=500.564 | | Etotal =-8058.073 grad(E)=35.195 E(BOND)=2223.992 E(ANGL)=2048.572 | | E(DIHE)=2290.357 E(IMPR)=266.240 E(VDW )=185.355 E(ELEC)=-15122.965 | | E(HARM)=0.000 E(CDIH)=13.116 E(NCS )=0.000 E(NOE )=37.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.225 E(kin)=49.512 temperature=3.480 | | Etotal =60.246 grad(E)=0.398 E(BOND)=25.957 E(ANGL)=46.385 | | E(DIHE)=8.457 E(IMPR)=5.755 E(VDW )=27.846 E(ELEC)=73.729 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=3.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-865.437 E(kin)=7119.950 temperature=500.443 | | Etotal =-7985.387 grad(E)=35.236 E(BOND)=2224.853 E(ANGL)=2050.813 | | E(DIHE)=2301.897 E(IMPR)=270.454 E(VDW )=203.525 E(ELEC)=-15086.187 | | E(HARM)=0.000 E(CDIH)=14.626 E(NCS )=0.000 E(NOE )=34.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=77.338 E(kin)=65.519 temperature=4.605 | | Etotal =99.408 grad(E)=0.532 E(BOND)=38.679 E(ANGL)=50.464 | | E(DIHE)=28.838 E(IMPR)=9.464 E(VDW )=46.706 E(ELEC)=60.521 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=6.916 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.02319 0.07806 -0.06552 ang. mom. [amu A/ps] : -1495.97432-118619.85036-118298.81707 kin. ener. [Kcal/mol] : 3.11555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-1299.606 E(kin)=6598.429 temperature=463.787 | | Etotal =-7898.036 grad(E)=34.998 E(BOND)=2145.915 E(ANGL)=2135.570 | | E(DIHE)=2297.990 E(IMPR)=366.084 E(VDW )=199.691 E(ELEC)=-15085.453 | | E(HARM)=0.000 E(CDIH)=14.031 E(NCS )=0.000 E(NOE )=28.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1504.971 E(kin)=6706.357 temperature=471.373 | | Etotal =-8211.328 grad(E)=34.861 E(BOND)=2196.623 E(ANGL)=1986.131 | | E(DIHE)=2308.783 E(IMPR)=306.029 E(VDW )=214.630 E(ELEC)=-15287.600 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=43.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1437.371 E(kin)=6786.128 temperature=476.980 | | Etotal =-8223.499 grad(E)=34.752 E(BOND)=2176.141 E(ANGL)=1981.165 | | E(DIHE)=2296.622 E(IMPR)=315.289 E(VDW )=172.290 E(ELEC)=-15211.741 | | E(HARM)=0.000 E(CDIH)=13.589 E(NCS )=0.000 E(NOE )=33.146 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.090 E(kin)=76.445 temperature=5.373 | | Etotal =113.380 grad(E)=0.421 E(BOND)=43.446 E(ANGL)=47.049 | | E(DIHE)=8.530 E(IMPR)=16.664 E(VDW )=25.970 E(ELEC)=63.367 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=5.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1567.792 E(kin)=6742.620 temperature=473.921 | | Etotal =-8310.412 grad(E)=35.057 E(BOND)=2184.106 E(ANGL)=2035.752 | | E(DIHE)=2283.697 E(IMPR)=297.588 E(VDW )=169.946 E(ELEC)=-15323.532 | | E(HARM)=0.000 E(CDIH)=17.851 E(NCS )=0.000 E(NOE )=24.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1551.779 E(kin)=6767.933 temperature=475.701 | | Etotal =-8319.711 grad(E)=34.566 E(BOND)=2166.389 E(ANGL)=1964.743 | | E(DIHE)=2288.696 E(IMPR)=303.865 E(VDW )=213.240 E(ELEC)=-15310.385 | | E(HARM)=0.000 E(CDIH)=19.025 E(NCS )=0.000 E(NOE )=34.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.731 E(kin)=46.354 temperature=3.258 | | Etotal =52.308 grad(E)=0.358 E(BOND)=38.350 E(ANGL)=26.976 | | E(DIHE)=9.645 E(IMPR)=6.374 E(VDW )=11.996 E(ELEC)=24.920 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=10.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1494.575 E(kin)=6777.030 temperature=476.340 | | Etotal =-8271.605 grad(E)=34.659 E(BOND)=2171.265 E(ANGL)=1972.954 | | E(DIHE)=2292.659 E(IMPR)=309.577 E(VDW )=192.765 E(ELEC)=-15261.063 | | E(HARM)=0.000 E(CDIH)=16.307 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 100 steps ----------------------- | E(kin)+E(total)=96.809 E(kin)=63.867 temperature=4.489 | | Etotal =100.548 grad(E)=0.401 E(BOND)=41.266 E(ANGL)=39.218 | | E(DIHE)=9.930 E(IMPR)=13.849 E(VDW )=28.782 E(ELEC)=68.926 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=8.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1695.732 E(kin)=6729.185 temperature=472.977 | | Etotal =-8424.916 grad(E)=34.639 E(BOND)=2208.744 E(ANGL)=1998.160 | | E(DIHE)=2276.389 E(IMPR)=284.639 E(VDW )=170.685 E(ELEC)=-15402.796 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=29.326 | | 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)=-1608.813 E(kin)=6772.528 temperature=476.024 | | Etotal =-8381.341 grad(E)=34.555 E(BOND)=2166.745 E(ANGL)=1962.031 | | E(DIHE)=2284.381 E(IMPR)=295.619 E(VDW )=221.715 E(ELEC)=-15353.818 | | E(HARM)=0.000 E(CDIH)=15.568 E(NCS )=0.000 E(NOE )=26.418 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.956 E(kin)=42.961 temperature=3.020 | | Etotal =64.690 grad(E)=0.337 E(BOND)=33.882 E(ANGL)=29.086 | | E(DIHE)=8.163 E(IMPR)=7.689 E(VDW )=33.042 E(ELEC)=57.764 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=5.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1532.654 E(kin)=6775.529 temperature=476.235 | | Etotal =-8308.184 grad(E)=34.624 E(BOND)=2169.758 E(ANGL)=1969.313 | | E(DIHE)=2289.900 E(IMPR)=304.925 E(VDW )=202.415 E(ELEC)=-15291.981 | | E(HARM)=0.000 E(CDIH)=16.061 E(NCS )=0.000 E(NOE )=31.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.525 E(kin)=57.785 temperature=4.062 | | Etotal =103.975 grad(E)=0.384 E(BOND)=39.019 E(ANGL)=36.523 | | E(DIHE)=10.157 E(IMPR)=13.815 E(VDW )=33.203 E(ELEC)=78.685 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=8.375 | | 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 573728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1627.963 E(kin)=6797.138 temperature=477.753 | | Etotal =-8425.100 grad(E)=34.511 E(BOND)=2151.296 E(ANGL)=1928.388 | | E(DIHE)=2284.255 E(IMPR)=299.846 E(VDW )=182.488 E(ELEC)=-15317.795 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=31.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1634.693 E(kin)=6750.969 temperature=474.508 | | Etotal =-8385.662 grad(E)=34.493 E(BOND)=2162.729 E(ANGL)=1934.889 | | E(DIHE)=2287.926 E(IMPR)=301.339 E(VDW )=191.727 E(ELEC)=-15311.303 | | E(HARM)=0.000 E(CDIH)=12.616 E(NCS )=0.000 E(NOE )=34.414 | | 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)=43.291 E(kin)=36.189 temperature=2.544 | | Etotal =49.907 grad(E)=0.195 E(BOND)=30.568 E(ANGL)=26.052 | | E(DIHE)=8.905 E(IMPR)=11.658 E(VDW )=26.357 E(ELEC)=31.327 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=5.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1558.164 E(kin)=6769.389 temperature=475.803 | | Etotal =-8327.553 grad(E)=34.591 E(BOND)=2168.001 E(ANGL)=1960.707 | | E(DIHE)=2289.406 E(IMPR)=304.028 E(VDW )=199.743 E(ELEC)=-15296.812 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=32.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.495 E(kin)=54.266 temperature=3.814 | | Etotal =99.279 grad(E)=0.351 E(BOND)=37.212 E(ANGL)=37.313 | | E(DIHE)=9.896 E(IMPR)=13.399 E(VDW )=31.967 E(ELEC)=70.419 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=7.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.00730 0.00872 0.01382 ang. mom. [amu A/ps] :-249976.74558-161190.18772 132486.37746 kin. ener. [Kcal/mol] : 0.09129 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-1899.217 E(kin)=6389.241 temperature=449.083 | | Etotal =-8288.458 grad(E)=34.128 E(BOND)=2110.840 E(ANGL)=1985.548 | | E(DIHE)=2284.255 E(IMPR)=419.785 E(VDW )=182.488 E(ELEC)=-15317.795 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=31.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2216.849 E(kin)=6547.416 temperature=460.201 | | Etotal =-8764.265 grad(E)=33.052 E(BOND)=2071.576 E(ANGL)=1773.294 | | E(DIHE)=2294.854 E(IMPR)=318.732 E(VDW )=137.949 E(ELEC)=-15403.638 | | E(HARM)=0.000 E(CDIH)=13.279 E(NCS )=0.000 E(NOE )=29.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2088.563 E(kin)=6443.896 temperature=452.925 | | Etotal =-8532.459 grad(E)=34.089 E(BOND)=2117.126 E(ANGL)=1858.346 | | E(DIHE)=2281.050 E(IMPR)=340.503 E(VDW )=180.059 E(ELEC)=-15352.239 | | E(HARM)=0.000 E(CDIH)=14.119 E(NCS )=0.000 E(NOE )=28.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.331 E(kin)=54.981 temperature=3.864 | | Etotal =102.036 grad(E)=0.438 E(BOND)=36.568 E(ANGL)=51.785 | | E(DIHE)=5.950 E(IMPR)=24.455 E(VDW )=27.382 E(ELEC)=44.505 | | E(HARM)=0.000 E(CDIH)=3.755 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 | ------------------------------------------------------------------------------- NBONDS: found 575120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2269.077 E(kin)=6369.200 temperature=447.675 | | Etotal =-8638.277 grad(E)=33.688 E(BOND)=2147.845 E(ANGL)=1853.241 | | E(DIHE)=2294.034 E(IMPR)=341.666 E(VDW )=258.522 E(ELEC)=-15579.729 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=33.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2270.134 E(kin)=6405.690 temperature=450.240 | | Etotal =-8675.824 grad(E)=33.843 E(BOND)=2091.131 E(ANGL)=1841.930 | | E(DIHE)=2299.570 E(IMPR)=318.645 E(VDW )=193.586 E(ELEC)=-15466.114 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=30.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.493 E(kin)=42.505 temperature=2.988 | | Etotal =50.625 grad(E)=0.336 E(BOND)=36.552 E(ANGL)=38.661 | | E(DIHE)=7.382 E(IMPR)=11.908 E(VDW )=30.138 E(ELEC)=51.472 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2179.348 E(kin)=6424.793 temperature=451.582 | | Etotal =-8604.141 grad(E)=33.966 E(BOND)=2104.128 E(ANGL)=1850.138 | | E(DIHE)=2290.310 E(IMPR)=329.574 E(VDW )=186.822 E(ELEC)=-15409.177 | | E(HARM)=0.000 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=29.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.915 E(kin)=52.723 temperature=3.706 | | Etotal =107.822 grad(E)=0.409 E(BOND)=38.802 E(ANGL)=46.428 | | E(DIHE)=11.432 E(IMPR)=22.121 E(VDW )=29.577 E(ELEC)=74.545 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=5.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2287.438 E(kin)=6436.009 temperature=452.371 | | Etotal =-8723.448 grad(E)=33.635 E(BOND)=2047.262 E(ANGL)=1889.709 | | E(DIHE)=2279.654 E(IMPR)=310.260 E(VDW )=183.268 E(ELEC)=-15481.089 | | E(HARM)=0.000 E(CDIH)=18.124 E(NCS )=0.000 E(NOE )=29.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2246.375 E(kin)=6406.687 temperature=450.310 | | Etotal =-8653.063 grad(E)=33.865 E(BOND)=2090.945 E(ANGL)=1877.730 | | E(DIHE)=2294.682 E(IMPR)=323.376 E(VDW )=254.576 E(ELEC)=-15540.850 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=33.132 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.237 E(kin)=45.435 temperature=3.193 | | Etotal =49.166 grad(E)=0.326 E(BOND)=44.335 E(ANGL)=39.468 | | E(DIHE)=9.855 E(IMPR)=8.513 E(VDW )=31.826 E(ELEC)=41.417 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2201.691 E(kin)=6418.758 temperature=451.158 | | Etotal =-8620.448 grad(E)=33.932 E(BOND)=2099.734 E(ANGL)=1859.335 | | E(DIHE)=2291.767 E(IMPR)=327.508 E(VDW )=209.407 E(ELEC)=-15453.068 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=30.626 | | 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 150 steps ----------------------- | E(kin)+E(total)=101.762 E(kin)=51.128 temperature=3.594 | | Etotal =95.331 grad(E)=0.386 E(BOND)=41.201 E(ANGL)=46.103 | | E(DIHE)=11.125 E(IMPR)=18.945 E(VDW )=44.056 E(ELEC)=90.162 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=5.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2233.842 E(kin)=6408.417 temperature=450.431 | | Etotal =-8642.260 grad(E)=33.846 E(BOND)=2102.759 E(ANGL)=1859.189 | | E(DIHE)=2291.276 E(IMPR)=350.326 E(VDW )=226.983 E(ELEC)=-15507.899 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=28.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2271.254 E(kin)=6395.574 temperature=449.529 | | Etotal =-8666.828 grad(E)=33.815 E(BOND)=2083.214 E(ANGL)=1841.490 | | E(DIHE)=2278.665 E(IMPR)=328.275 E(VDW )=193.311 E(ELEC)=-15434.116 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=29.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.778 E(kin)=36.442 temperature=2.561 | | Etotal =41.127 grad(E)=0.240 E(BOND)=37.360 E(ANGL)=35.231 | | E(DIHE)=8.074 E(IMPR)=13.390 E(VDW )=19.833 E(ELEC)=24.977 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=3.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2219.081 E(kin)=6412.962 temperature=450.751 | | Etotal =-8632.043 grad(E)=33.903 E(BOND)=2095.604 E(ANGL)=1854.874 | | E(DIHE)=2288.492 E(IMPR)=327.700 E(VDW )=205.383 E(ELEC)=-15448.330 | | E(HARM)=0.000 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=30.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.712 E(kin)=48.922 temperature=3.439 | | Etotal =87.419 grad(E)=0.359 E(BOND)=40.906 E(ANGL)=44.318 | | E(DIHE)=11.887 E(IMPR)=17.724 E(VDW )=40.033 E(ELEC)=79.500 | | E(HARM)=0.000 E(CDIH)=3.762 E(NCS )=0.000 E(NOE )=4.815 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.07363 0.04063 -0.03680 ang. mom. [amu A/ps] : 173141.18726 197699.51752 65121.11983 kin. ener. [Kcal/mol] : 2.40316 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-2355.863 E(kin)=6132.279 temperature=431.022 | | Etotal =-8488.142 grad(E)=33.505 E(BOND)=2061.890 E(ANGL)=1914.045 | | E(DIHE)=2291.276 E(IMPR)=490.456 E(VDW )=226.983 E(ELEC)=-15507.899 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=28.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2903.387 E(kin)=6169.234 temperature=433.620 | | Etotal =-9072.621 grad(E)=32.519 E(BOND)=1933.345 E(ANGL)=1762.498 | | E(DIHE)=2292.425 E(IMPR)=353.268 E(VDW )=185.147 E(ELEC)=-15635.733 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=26.752 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2706.749 E(kin)=6114.812 temperature=429.794 | | Etotal =-8821.560 grad(E)=32.811 E(BOND)=2020.836 E(ANGL)=1773.850 | | E(DIHE)=2278.895 E(IMPR)=385.273 E(VDW )=165.350 E(ELEC)=-15487.406 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=29.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.394 E(kin)=54.453 temperature=3.827 | | Etotal =114.926 grad(E)=0.244 E(BOND)=37.523 E(ANGL)=47.511 | | E(DIHE)=7.707 E(IMPR)=29.271 E(VDW )=30.207 E(ELEC)=46.331 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=3.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2999.103 E(kin)=6068.751 temperature=426.557 | | Etotal =-9067.854 grad(E)=32.487 E(BOND)=1957.446 E(ANGL)=1790.799 | | E(DIHE)=2297.642 E(IMPR)=341.041 E(VDW )=284.320 E(ELEC)=-15784.412 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=35.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2973.597 E(kin)=6056.353 temperature=425.686 | | Etotal =-9029.950 grad(E)=32.499 E(BOND)=1994.604 E(ANGL)=1725.222 | | E(DIHE)=2293.139 E(IMPR)=346.641 E(VDW )=270.136 E(ELEC)=-15701.125 | | E(HARM)=0.000 E(CDIH)=14.300 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.631 E(kin)=39.984 temperature=2.810 | | Etotal =39.482 grad(E)=0.204 E(BOND)=36.619 E(ANGL)=27.915 | | E(DIHE)=5.161 E(IMPR)=7.034 E(VDW )=38.776 E(ELEC)=56.995 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=4.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2840.173 E(kin)=6085.582 temperature=427.740 | | Etotal =-8925.755 grad(E)=32.655 E(BOND)=2007.720 E(ANGL)=1749.536 | | E(DIHE)=2286.017 E(IMPR)=365.957 E(VDW )=217.743 E(ELEC)=-15594.265 | | E(HARM)=0.000 E(CDIH)=13.145 E(NCS )=0.000 E(NOE )=28.392 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.248 E(kin)=56.003 temperature=3.936 | | Etotal =135.055 grad(E)=0.274 E(BOND)=39.325 E(ANGL)=45.928 | | E(DIHE)=9.682 E(IMPR)=28.744 E(VDW )=62.873 E(ELEC)=118.813 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=4.148 | | 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 580646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3115.048 E(kin)=6030.018 temperature=423.835 | | Etotal =-9145.066 grad(E)=32.428 E(BOND)=1988.006 E(ANGL)=1731.117 | | E(DIHE)=2280.189 E(IMPR)=367.816 E(VDW )=308.897 E(ELEC)=-15875.798 | | E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=39.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3061.301 E(kin)=6059.742 temperature=425.924 | | Etotal =-9121.043 grad(E)=32.372 E(BOND)=1988.685 E(ANGL)=1719.668 | | E(DIHE)=2292.120 E(IMPR)=342.847 E(VDW )=302.092 E(ELEC)=-15814.082 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=34.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.612 E(kin)=31.215 temperature=2.194 | | Etotal =44.707 grad(E)=0.182 E(BOND)=25.739 E(ANGL)=26.800 | | E(DIHE)=6.716 E(IMPR)=15.803 E(VDW )=15.381 E(ELEC)=30.109 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=7.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2913.882 E(kin)=6076.969 temperature=427.135 | | Etotal =-8990.851 grad(E)=32.561 E(BOND)=2001.375 E(ANGL)=1739.580 | | E(DIHE)=2288.051 E(IMPR)=358.254 E(VDW )=245.859 E(ELEC)=-15667.537 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=30.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.955 E(kin)=50.636 temperature=3.559 | | Etotal =145.949 grad(E)=0.281 E(BOND)=36.501 E(ANGL)=42.941 | | E(DIHE)=9.263 E(IMPR)=27.437 E(VDW )=65.538 E(ELEC)=143.006 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3251.487 E(kin)=6049.232 temperature=425.185 | | Etotal =-9300.719 grad(E)=32.030 E(BOND)=1969.878 E(ANGL)=1723.707 | | E(DIHE)=2281.992 E(IMPR)=350.447 E(VDW )=362.962 E(ELEC)=-16025.727 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=27.321 | | 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)=-3153.529 E(kin)=6063.630 temperature=426.197 | | Etotal =-9217.160 grad(E)=32.220 E(BOND)=1986.717 E(ANGL)=1717.113 | | E(DIHE)=2290.150 E(IMPR)=346.430 E(VDW )=359.571 E(ELEC)=-15960.518 | | E(HARM)=0.000 E(CDIH)=12.624 E(NCS )=0.000 E(NOE )=30.753 | | 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)=44.189 E(kin)=36.984 temperature=2.600 | | Etotal =63.619 grad(E)=0.208 E(BOND)=31.173 E(ANGL)=24.392 | | E(DIHE)=11.037 E(IMPR)=11.475 E(VDW )=30.411 E(ELEC)=57.949 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2973.794 E(kin)=6073.634 temperature=426.900 | | Etotal =-9047.428 grad(E)=32.476 E(BOND)=1997.710 E(ANGL)=1733.963 | | E(DIHE)=2288.576 E(IMPR)=355.298 E(VDW )=274.287 E(ELEC)=-15740.783 | | E(HARM)=0.000 E(CDIH)=12.999 E(NCS )=0.000 E(NOE )=30.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.552 E(kin)=47.941 temperature=3.370 | | Etotal =163.066 grad(E)=0.303 E(BOND)=35.812 E(ANGL)=40.328 | | E(DIHE)=9.779 E(IMPR)=24.974 E(VDW )=76.662 E(ELEC)=179.644 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=6.076 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.00421 -0.01766 -0.00752 ang. mom. [amu A/ps] :-177912.40917 167112.56116 215211.34796 kin. ener. [Kcal/mol] : 0.11009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-3386.069 E(kin)=5754.744 temperature=404.486 | | Etotal =-9140.813 grad(E)=31.816 E(BOND)=1934.780 E(ANGL)=1778.532 | | E(DIHE)=2281.992 E(IMPR)=490.626 E(VDW )=362.962 E(ELEC)=-16025.727 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=27.321 | | 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 583429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3851.837 E(kin)=5728.222 temperature=402.622 | | Etotal =-9580.059 grad(E)=31.266 E(BOND)=1914.349 E(ANGL)=1578.609 | | E(DIHE)=2267.774 E(IMPR)=347.723 E(VDW )=372.956 E(ELEC)=-16128.326 | | E(HARM)=0.000 E(CDIH)=18.121 E(NCS )=0.000 E(NOE )=48.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.072 E(kin)=5748.443 temperature=404.043 | | Etotal =-9424.515 grad(E)=31.451 E(BOND)=1916.065 E(ANGL)=1654.521 | | E(DIHE)=2278.859 E(IMPR)=392.636 E(VDW )=369.853 E(ELEC)=-16082.075 | | E(HARM)=0.000 E(CDIH)=11.136 E(NCS )=0.000 E(NOE )=34.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.804 E(kin)=45.896 temperature=3.226 | | Etotal =110.899 grad(E)=0.317 E(BOND)=37.889 E(ANGL)=56.682 | | E(DIHE)=7.588 E(IMPR)=28.959 E(VDW )=13.370 E(ELEC)=31.309 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=8.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3932.937 E(kin)=5721.309 temperature=402.136 | | Etotal =-9654.245 grad(E)=30.759 E(BOND)=1896.258 E(ANGL)=1573.772 | | E(DIHE)=2289.361 E(IMPR)=349.741 E(VDW )=388.307 E(ELEC)=-16187.184 | | E(HARM)=0.000 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=26.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3916.015 E(kin)=5699.195 temperature=400.582 | | Etotal =-9615.210 grad(E)=31.118 E(BOND)=1895.291 E(ANGL)=1592.039 | | E(DIHE)=2273.411 E(IMPR)=358.005 E(VDW )=352.724 E(ELEC)=-16131.044 | | E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=31.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.556 E(kin)=41.952 temperature=2.949 | | Etotal =46.595 grad(E)=0.307 E(BOND)=32.867 E(ANGL)=29.498 | | E(DIHE)=6.776 E(IMPR)=22.724 E(VDW )=30.154 E(ELEC)=50.810 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=6.453 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3796.043 E(kin)=5723.819 temperature=402.313 | | Etotal =-9519.863 grad(E)=31.284 E(BOND)=1905.678 E(ANGL)=1623.280 | | E(DIHE)=2276.135 E(IMPR)=375.321 E(VDW )=361.288 E(ELEC)=-16106.559 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=33.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.494 E(kin)=50.394 temperature=3.542 | | Etotal =127.773 grad(E)=0.354 E(BOND)=36.957 E(ANGL)=54.932 | | E(DIHE)=7.692 E(IMPR)=31.262 E(VDW )=24.847 E(ELEC)=48.790 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=7.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3929.734 E(kin)=5682.713 temperature=399.423 | | Etotal =-9612.447 grad(E)=31.223 E(BOND)=1925.526 E(ANGL)=1602.650 | | E(DIHE)=2285.394 E(IMPR)=346.550 E(VDW )=426.262 E(ELEC)=-16238.052 | | E(HARM)=0.000 E(CDIH)=11.131 E(NCS )=0.000 E(NOE )=28.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3916.574 E(kin)=5691.078 temperature=400.011 | | Etotal =-9607.652 grad(E)=31.161 E(BOND)=1891.611 E(ANGL)=1613.490 | | E(DIHE)=2288.741 E(IMPR)=344.691 E(VDW )=393.399 E(ELEC)=-16182.674 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=31.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.659 E(kin)=32.674 temperature=2.297 | | Etotal =35.673 grad(E)=0.196 E(BOND)=29.459 E(ANGL)=21.379 | | E(DIHE)=10.547 E(IMPR)=8.787 E(VDW )=20.743 E(ELEC)=32.959 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=2.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3836.220 E(kin)=5712.906 temperature=401.545 | | Etotal =-9549.126 grad(E)=31.243 E(BOND)=1900.989 E(ANGL)=1620.017 | | E(DIHE)=2280.337 E(IMPR)=365.111 E(VDW )=371.992 E(ELEC)=-16131.931 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=32.650 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.286 E(kin)=47.824 temperature=3.361 | | Etotal =114.109 grad(E)=0.315 E(BOND)=35.267 E(ANGL)=46.747 | | E(DIHE)=10.575 E(IMPR)=29.762 E(VDW )=28.002 E(ELEC)=56.890 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4021.509 E(kin)=5664.942 temperature=398.174 | | Etotal =-9686.451 grad(E)=31.204 E(BOND)=1871.042 E(ANGL)=1619.984 | | E(DIHE)=2285.487 E(IMPR)=376.329 E(VDW )=369.967 E(ELEC)=-16236.965 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=21.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3969.488 E(kin)=5701.530 temperature=400.746 | | Etotal =-9671.018 grad(E)=31.123 E(BOND)=1886.837 E(ANGL)=1604.645 | | E(DIHE)=2284.539 E(IMPR)=351.024 E(VDW )=441.230 E(ELEC)=-16281.353 | | E(HARM)=0.000 E(CDIH)=11.437 E(NCS )=0.000 E(NOE )=30.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.855 E(kin)=30.642 temperature=2.154 | | Etotal =38.741 grad(E)=0.176 E(BOND)=23.859 E(ANGL)=26.750 | | E(DIHE)=7.884 E(IMPR)=19.116 E(VDW )=59.415 E(ELEC)=50.737 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3869.537 E(kin)=5710.062 temperature=401.346 | | Etotal =-9579.599 grad(E)=31.213 E(BOND)=1897.451 E(ANGL)=1616.174 | | E(DIHE)=2281.388 E(IMPR)=361.589 E(VDW )=389.301 E(ELEC)=-16169.286 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=32.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.741 E(kin)=44.434 temperature=3.123 | | Etotal =113.696 grad(E)=0.292 E(BOND)=33.357 E(ANGL)=43.153 | | E(DIHE)=10.136 E(IMPR)=28.159 E(VDW )=48.677 E(ELEC)=85.189 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=5.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.02390 0.00364 0.07944 ang. mom. [amu A/ps] :-235791.86527-159379.04135 84196.51103 kin. ener. [Kcal/mol] : 1.96658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-4136.617 E(kin)=5384.200 temperature=378.442 | | Etotal =-9520.816 grad(E)=31.081 E(BOND)=1836.379 E(ANGL)=1669.750 | | E(DIHE)=2285.487 E(IMPR)=526.861 E(VDW )=369.967 E(ELEC)=-16236.965 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=21.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4638.253 E(kin)=5384.572 temperature=378.468 | | Etotal =-10022.825 grad(E)=30.089 E(BOND)=1778.083 E(ANGL)=1570.361 | | E(DIHE)=2274.218 E(IMPR)=353.519 E(VDW )=393.312 E(ELEC)=-16436.114 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=33.623 | | 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)=-4469.890 E(kin)=5396.342 temperature=379.295 | | Etotal =-9866.232 grad(E)=30.502 E(BOND)=1817.433 E(ANGL)=1568.398 | | E(DIHE)=2274.788 E(IMPR)=387.384 E(VDW )=337.212 E(ELEC)=-16291.816 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=30.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.294 E(kin)=44.632 temperature=3.137 | | Etotal =130.105 grad(E)=0.276 E(BOND)=31.167 E(ANGL)=24.700 | | E(DIHE)=5.349 E(IMPR)=35.066 E(VDW )=24.899 E(ELEC)=74.909 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=2.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4814.405 E(kin)=5340.771 temperature=375.389 | | Etotal =-10155.175 grad(E)=30.167 E(BOND)=1803.148 E(ANGL)=1548.038 | | E(DIHE)=2263.630 E(IMPR)=355.112 E(VDW )=467.023 E(ELEC)=-16652.074 | | E(HARM)=0.000 E(CDIH)=21.023 E(NCS )=0.000 E(NOE )=38.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4700.127 E(kin)=5356.356 temperature=376.485 | | Etotal =-10056.483 grad(E)=30.222 E(BOND)=1801.539 E(ANGL)=1530.315 | | E(DIHE)=2274.230 E(IMPR)=348.065 E(VDW )=420.998 E(ELEC)=-16478.231 | | E(HARM)=0.000 E(CDIH)=14.378 E(NCS )=0.000 E(NOE )=32.222 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.031 E(kin)=33.720 temperature=2.370 | | Etotal =76.054 grad(E)=0.166 E(BOND)=29.698 E(ANGL)=28.126 | | E(DIHE)=5.869 E(IMPR)=12.625 E(VDW )=37.749 E(ELEC)=103.279 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4585.009 E(kin)=5376.349 temperature=377.890 | | Etotal =-9961.358 grad(E)=30.362 E(BOND)=1809.486 E(ANGL)=1549.356 | | E(DIHE)=2274.509 E(IMPR)=367.725 E(VDW )=379.105 E(ELEC)=-16385.024 | | E(HARM)=0.000 E(CDIH)=12.183 E(NCS )=0.000 E(NOE )=31.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.218 E(kin)=44.320 temperature=3.115 | | Etotal =142.845 grad(E)=0.267 E(BOND)=31.462 E(ANGL)=32.606 | | E(DIHE)=5.622 E(IMPR)=32.879 E(VDW )=52.702 E(ELEC)=129.717 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=3.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4839.779 E(kin)=5357.071 temperature=376.535 | | Etotal =-10196.850 grad(E)=29.967 E(BOND)=1806.589 E(ANGL)=1486.672 | | E(DIHE)=2274.327 E(IMPR)=325.748 E(VDW )=431.375 E(ELEC)=-16568.645 | | E(HARM)=0.000 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=34.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4831.286 E(kin)=5338.416 temperature=375.224 | | Etotal =-10169.702 grad(E)=30.060 E(BOND)=1791.654 E(ANGL)=1517.786 | | E(DIHE)=2264.811 E(IMPR)=354.118 E(VDW )=442.411 E(ELEC)=-16583.947 | | E(HARM)=0.000 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=31.957 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.187 E(kin)=26.581 temperature=1.868 | | Etotal =30.249 grad(E)=0.239 E(BOND)=36.415 E(ANGL)=28.544 | | E(DIHE)=10.716 E(IMPR)=11.981 E(VDW )=20.181 E(ELEC)=44.815 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4667.101 E(kin)=5363.705 temperature=377.001 | | Etotal =-10030.806 grad(E)=30.261 E(BOND)=1803.542 E(ANGL)=1538.833 | | E(DIHE)=2271.276 E(IMPR)=363.189 E(VDW )=400.207 E(ELEC)=-16451.331 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=31.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.434 E(kin)=43.183 temperature=3.035 | | Etotal =153.474 grad(E)=0.295 E(BOND)=34.243 E(ANGL)=34.667 | | E(DIHE)=8.958 E(IMPR)=28.455 E(VDW )=53.647 E(ELEC)=143.808 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=3.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4788.127 E(kin)=5357.474 temperature=376.563 | | Etotal =-10145.600 grad(E)=29.955 E(BOND)=1821.873 E(ANGL)=1516.613 | | E(DIHE)=2256.401 E(IMPR)=382.029 E(VDW )=451.418 E(ELEC)=-16608.373 | | E(HARM)=0.000 E(CDIH)=10.843 E(NCS )=0.000 E(NOE )=23.594 | | 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)=-4815.968 E(kin)=5328.944 temperature=374.558 | | Etotal =-10144.912 grad(E)=30.083 E(BOND)=1795.975 E(ANGL)=1515.451 | | E(DIHE)=2261.643 E(IMPR)=359.689 E(VDW )=459.485 E(ELEC)=-16577.831 | | E(HARM)=0.000 E(CDIH)=11.059 E(NCS )=0.000 E(NOE )=29.616 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.439 E(kin)=27.735 temperature=1.949 | | Etotal =36.160 grad(E)=0.205 E(BOND)=34.407 E(ANGL)=24.770 | | E(DIHE)=7.267 E(IMPR)=16.056 E(VDW )=15.699 E(ELEC)=29.139 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4704.318 E(kin)=5355.015 temperature=376.390 | | Etotal =-10059.332 grad(E)=30.217 E(BOND)=1801.650 E(ANGL)=1532.987 | | E(DIHE)=2268.868 E(IMPR)=362.314 E(VDW )=415.027 E(ELEC)=-16482.956 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=31.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.714 E(kin)=42.631 temperature=2.996 | | Etotal =142.947 grad(E)=0.286 E(BOND)=34.440 E(ANGL)=34.019 | | E(DIHE)=9.528 E(IMPR)=25.961 E(VDW )=53.656 E(ELEC)=136.833 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=3.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.03614 0.00562 -0.03607 ang. mom. [amu A/ps] : 79014.95184 155941.26150-138664.40058 kin. ener. [Kcal/mol] : 0.75247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-5014.168 E(kin)=4961.501 temperature=348.731 | | Etotal =-9975.669 grad(E)=29.906 E(BOND)=1788.915 E(ANGL)=1566.691 | | E(DIHE)=2256.401 E(IMPR)=534.841 E(VDW )=451.418 E(ELEC)=-16608.373 | | E(HARM)=0.000 E(CDIH)=10.843 E(NCS )=0.000 E(NOE )=23.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5442.133 E(kin)=4983.408 temperature=350.271 | | Etotal =-10425.541 grad(E)=29.215 E(BOND)=1804.060 E(ANGL)=1455.771 | | E(DIHE)=2278.310 E(IMPR)=319.675 E(VDW )=471.279 E(ELEC)=-16802.883 | | E(HARM)=0.000 E(CDIH)=11.882 E(NCS )=0.000 E(NOE )=36.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5275.709 E(kin)=5032.274 temperature=353.706 | | Etotal =-10307.983 grad(E)=29.582 E(BOND)=1731.901 E(ANGL)=1496.708 | | E(DIHE)=2274.450 E(IMPR)=378.792 E(VDW )=452.420 E(ELEC)=-16685.425 | | E(HARM)=0.000 E(CDIH)=11.342 E(NCS )=0.000 E(NOE )=31.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.478 E(kin)=46.773 temperature=3.288 | | Etotal =136.128 grad(E)=0.336 E(BOND)=41.741 E(ANGL)=38.894 | | E(DIHE)=7.037 E(IMPR)=48.277 E(VDW )=21.096 E(ELEC)=56.885 | | E(HARM)=0.000 E(CDIH)=3.959 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 | ------------------------------------------------------------------------------- NBONDS: found 587581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5579.485 E(kin)=4953.629 temperature=348.178 | | Etotal =-10533.114 grad(E)=29.195 E(BOND)=1785.944 E(ANGL)=1449.027 | | E(DIHE)=2282.211 E(IMPR)=316.265 E(VDW )=565.309 E(ELEC)=-16982.098 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=38.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5536.133 E(kin)=4995.956 temperature=351.153 | | Etotal =-10532.089 grad(E)=29.205 E(BOND)=1717.000 E(ANGL)=1445.448 | | E(DIHE)=2272.879 E(IMPR)=332.388 E(VDW )=505.030 E(ELEC)=-16848.480 | | E(HARM)=0.000 E(CDIH)=12.693 E(NCS )=0.000 E(NOE )=30.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.121 E(kin)=33.953 temperature=2.386 | | Etotal =43.019 grad(E)=0.224 E(BOND)=35.825 E(ANGL)=28.952 | | E(DIHE)=6.665 E(IMPR)=10.152 E(VDW )=28.947 E(ELEC)=51.863 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5405.921 E(kin)=5014.115 temperature=352.429 | | Etotal =-10420.036 grad(E)=29.394 E(BOND)=1724.451 E(ANGL)=1471.078 | | E(DIHE)=2273.665 E(IMPR)=355.590 E(VDW )=478.725 E(ELEC)=-16766.952 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=31.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.468 E(kin)=44.721 temperature=3.143 | | Etotal =150.820 grad(E)=0.342 E(BOND)=39.603 E(ANGL)=42.806 | | E(DIHE)=6.898 E(IMPR)=41.895 E(VDW )=36.516 E(ELEC)=98.028 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5588.849 E(kin)=4925.252 temperature=346.183 | | Etotal =-10514.102 grad(E)=29.289 E(BOND)=1739.200 E(ANGL)=1474.442 | | E(DIHE)=2301.758 E(IMPR)=318.820 E(VDW )=409.282 E(ELEC)=-16791.181 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=26.903 | | 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)=-5614.237 E(kin)=4980.721 temperature=350.082 | | Etotal =-10594.958 grad(E)=29.063 E(BOND)=1702.121 E(ANGL)=1435.323 | | E(DIHE)=2283.948 E(IMPR)=324.777 E(VDW )=522.442 E(ELEC)=-16907.640 | | E(HARM)=0.000 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=31.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.059 E(kin)=32.849 temperature=2.309 | | Etotal =39.887 grad(E)=0.138 E(BOND)=41.866 E(ANGL)=30.208 | | E(DIHE)=9.752 E(IMPR)=11.516 E(VDW )=67.608 E(ELEC)=73.449 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5475.360 E(kin)=5002.984 temperature=351.647 | | Etotal =-10478.343 grad(E)=29.283 E(BOND)=1717.007 E(ANGL)=1459.160 | | E(DIHE)=2277.092 E(IMPR)=345.319 E(VDW )=493.298 E(ELEC)=-16813.848 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=31.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.830 E(kin)=44.055 temperature=3.096 | | Etotal =149.981 grad(E)=0.329 E(BOND)=41.721 E(ANGL)=42.542 | | E(DIHE)=9.323 E(IMPR)=37.753 E(VDW )=53.266 E(ELEC)=112.263 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=3.562 | | 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 588417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5602.032 E(kin)=5029.648 temperature=353.521 | | Etotal =-10631.680 grad(E)=28.951 E(BOND)=1667.427 E(ANGL)=1467.836 | | E(DIHE)=2272.595 E(IMPR)=320.763 E(VDW )=552.308 E(ELEC)=-16949.209 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=29.413 | | 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)=-5578.652 E(kin)=4983.103 temperature=350.250 | | Etotal =-10561.756 grad(E)=29.109 E(BOND)=1701.282 E(ANGL)=1451.846 | | E(DIHE)=2283.275 E(IMPR)=327.628 E(VDW )=463.436 E(ELEC)=-16833.067 | | E(HARM)=0.000 E(CDIH)=11.096 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 50 steps ----------------------- | E(kin)+E(total)=11.536 E(kin)=23.233 temperature=1.633 | | Etotal =26.072 grad(E)=0.118 E(BOND)=37.580 E(ANGL)=23.851 | | E(DIHE)=11.812 E(IMPR)=10.404 E(VDW )=59.512 E(ELEC)=88.486 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=4.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5501.183 E(kin)=4998.014 temperature=351.298 | | Etotal =-10499.197 grad(E)=29.240 E(BOND)=1713.076 E(ANGL)=1457.331 | | E(DIHE)=2278.638 E(IMPR)=340.896 E(VDW )=485.832 E(ELEC)=-16818.653 | | E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=31.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.493 E(kin)=40.800 temperature=2.868 | | Etotal =135.444 grad(E)=0.301 E(BOND)=41.291 E(ANGL)=38.854 | | E(DIHE)=10.356 E(IMPR)=33.981 E(VDW )=56.397 E(ELEC)=107.140 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=3.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.00562 -0.03147 -0.01820 ang. mom. [amu A/ps] : 86077.79191 198718.85359 32032.22797 kin. ener. [Kcal/mol] : 0.38593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-5882.535 E(kin)=4602.800 temperature=323.519 | | Etotal =-10485.335 grad(E)=29.030 E(BOND)=1637.977 E(ANGL)=1515.325 | | E(DIHE)=2272.595 E(IMPR)=449.068 E(VDW )=552.308 E(ELEC)=-16949.209 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=29.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6322.618 E(kin)=4653.422 temperature=327.077 | | Etotal =-10976.040 grad(E)=28.077 E(BOND)=1695.634 E(ANGL)=1322.209 | | E(DIHE)=2301.200 E(IMPR)=311.627 E(VDW )=572.981 E(ELEC)=-17223.713 | | E(HARM)=0.000 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=35.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6125.092 E(kin)=4678.965 temperature=328.872 | | Etotal =-10804.056 grad(E)=28.234 E(BOND)=1654.528 E(ANGL)=1374.187 | | E(DIHE)=2291.801 E(IMPR)=345.555 E(VDW )=528.951 E(ELEC)=-17042.084 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=33.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.044 E(kin)=28.805 temperature=2.025 | | Etotal =120.015 grad(E)=0.256 E(BOND)=40.332 E(ANGL)=35.491 | | E(DIHE)=12.177 E(IMPR)=35.813 E(VDW )=30.622 E(ELEC)=87.150 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=4.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6412.575 E(kin)=4641.496 temperature=326.239 | | Etotal =-11054.071 grad(E)=27.871 E(BOND)=1684.353 E(ANGL)=1383.703 | | E(DIHE)=2275.236 E(IMPR)=293.013 E(VDW )=577.617 E(ELEC)=-17319.405 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=45.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6402.952 E(kin)=4634.628 temperature=325.756 | | Etotal =-11037.580 grad(E)=27.795 E(BOND)=1625.965 E(ANGL)=1345.370 | | E(DIHE)=2286.434 E(IMPR)=321.410 E(VDW )=613.590 E(ELEC)=-17279.147 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=38.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.665 E(kin)=32.293 temperature=2.270 | | Etotal =35.976 grad(E)=0.274 E(BOND)=39.817 E(ANGL)=29.571 | | E(DIHE)=9.775 E(IMPR)=12.276 E(VDW )=20.154 E(ELEC)=46.511 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=7.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6264.022 E(kin)=4656.796 temperature=327.314 | | Etotal =-10920.818 grad(E)=28.015 E(BOND)=1640.247 E(ANGL)=1359.778 | | E(DIHE)=2289.117 E(IMPR)=333.483 E(VDW )=571.270 E(ELEC)=-17160.615 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=35.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.241 E(kin)=37.785 temperature=2.656 | | Etotal =146.568 grad(E)=0.344 E(BOND)=42.544 E(ANGL)=35.702 | | E(DIHE)=11.363 E(IMPR)=29.366 E(VDW )=49.628 E(ELEC)=137.582 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=6.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6452.513 E(kin)=4652.371 temperature=327.003 | | Etotal =-11104.884 grad(E)=27.567 E(BOND)=1653.593 E(ANGL)=1291.740 | | E(DIHE)=2306.116 E(IMPR)=319.130 E(VDW )=675.628 E(ELEC)=-17388.502 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=31.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6449.633 E(kin)=4628.533 temperature=325.328 | | Etotal =-11078.166 grad(E)=27.727 E(BOND)=1621.048 E(ANGL)=1338.482 | | E(DIHE)=2287.870 E(IMPR)=306.538 E(VDW )=589.721 E(ELEC)=-17262.659 | | E(HARM)=0.000 E(CDIH)=9.650 E(NCS )=0.000 E(NOE )=31.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.070 E(kin)=23.787 temperature=1.672 | | Etotal =24.791 grad(E)=0.196 E(BOND)=31.243 E(ANGL)=26.013 | | E(DIHE)=12.262 E(IMPR)=13.258 E(VDW )=35.849 E(ELEC)=53.175 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=4.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6325.892 E(kin)=4647.375 temperature=326.652 | | Etotal =-10973.268 grad(E)=27.919 E(BOND)=1633.847 E(ANGL)=1352.679 | | E(DIHE)=2288.702 E(IMPR)=324.501 E(VDW )=577.421 E(ELEC)=-17194.630 | | E(HARM)=0.000 E(CDIH)=9.867 E(NCS )=0.000 E(NOE )=34.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.383 E(kin)=36.303 temperature=2.552 | | Etotal =141.521 grad(E)=0.332 E(BOND)=40.174 E(ANGL)=34.295 | | E(DIHE)=11.685 E(IMPR)=28.193 E(VDW )=46.325 E(ELEC)=125.999 | | E(HARM)=0.000 E(CDIH)=3.023 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 | ------------------------------------------------------------------------------- NBONDS: found 595116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6545.142 E(kin)=4641.986 temperature=326.273 | | Etotal =-11187.127 grad(E)=27.760 E(BOND)=1642.419 E(ANGL)=1311.791 | | E(DIHE)=2276.176 E(IMPR)=323.179 E(VDW )=647.461 E(ELEC)=-17438.752 | | E(HARM)=0.000 E(CDIH)=15.771 E(NCS )=0.000 E(NOE )=34.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6491.760 E(kin)=4635.520 temperature=325.819 | | Etotal =-11127.280 grad(E)=27.686 E(BOND)=1612.040 E(ANGL)=1334.404 | | E(DIHE)=2287.664 E(IMPR)=327.870 E(VDW )=653.915 E(ELEC)=-17382.801 | | E(HARM)=0.000 E(CDIH)=10.640 E(NCS )=0.000 E(NOE )=28.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.547 E(kin)=28.396 temperature=1.996 | | Etotal =48.524 grad(E)=0.119 E(BOND)=26.906 E(ANGL)=22.736 | | E(DIHE)=11.231 E(IMPR)=6.003 E(VDW )=25.019 E(ELEC)=35.884 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=3.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6367.359 E(kin)=4644.411 temperature=326.444 | | Etotal =-11011.771 grad(E)=27.860 E(BOND)=1628.395 E(ANGL)=1348.111 | | E(DIHE)=2288.442 E(IMPR)=325.343 E(VDW )=596.544 E(ELEC)=-17241.673 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=33.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.079 E(kin)=34.877 temperature=2.451 | | Etotal =141.624 grad(E)=0.310 E(BOND)=38.479 E(ANGL)=32.771 | | E(DIHE)=11.582 E(IMPR)=24.643 E(VDW )=53.508 E(ELEC)=137.360 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=6.323 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.03022 -0.00428 0.01718 ang. mom. [amu A/ps] : 63853.67587 142257.60437 -321.03456 kin. ener. [Kcal/mol] : 0.34976 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-6710.264 E(kin)=4336.558 temperature=304.806 | | Etotal =-11046.822 grad(E)=27.948 E(BOND)=1613.091 E(ANGL)=1356.094 | | E(DIHE)=2276.176 E(IMPR)=448.509 E(VDW )=647.461 E(ELEC)=-17438.752 | | E(HARM)=0.000 E(CDIH)=15.771 E(NCS )=0.000 E(NOE )=34.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7216.352 E(kin)=4289.779 temperature=301.518 | | Etotal =-11506.132 grad(E)=27.074 E(BOND)=1571.373 E(ANGL)=1255.415 | | E(DIHE)=2278.564 E(IMPR)=293.890 E(VDW )=596.636 E(ELEC)=-17534.825 | | E(HARM)=0.000 E(CDIH)=12.001 E(NCS )=0.000 E(NOE )=20.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7031.863 E(kin)=4329.092 temperature=304.281 | | Etotal =-11360.955 grad(E)=27.187 E(BOND)=1549.235 E(ANGL)=1295.730 | | E(DIHE)=2283.362 E(IMPR)=316.919 E(VDW )=640.076 E(ELEC)=-17486.893 | | E(HARM)=0.000 E(CDIH)=11.397 E(NCS )=0.000 E(NOE )=29.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.455 E(kin)=40.632 temperature=2.856 | | Etotal =124.874 grad(E)=0.259 E(BOND)=37.971 E(ANGL)=23.778 | | E(DIHE)=6.004 E(IMPR)=36.333 E(VDW )=19.034 E(ELEC)=67.603 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7328.532 E(kin)=4259.860 temperature=299.415 | | Etotal =-11588.391 grad(E)=26.769 E(BOND)=1533.873 E(ANGL)=1262.898 | | E(DIHE)=2282.857 E(IMPR)=296.183 E(VDW )=615.503 E(ELEC)=-17622.618 | | E(HARM)=0.000 E(CDIH)=11.815 E(NCS )=0.000 E(NOE )=31.097 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7281.219 E(kin)=4281.025 temperature=300.902 | | Etotal =-11562.245 grad(E)=26.843 E(BOND)=1522.400 E(ANGL)=1261.096 | | E(DIHE)=2280.043 E(IMPR)=287.943 E(VDW )=565.464 E(ELEC)=-17517.435 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=27.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.756 E(kin)=27.983 temperature=1.967 | | Etotal =34.932 grad(E)=0.141 E(BOND)=33.785 E(ANGL)=15.724 | | E(DIHE)=5.139 E(IMPR)=12.974 E(VDW )=24.259 E(ELEC)=44.694 | | E(HARM)=0.000 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7156.541 E(kin)=4305.059 temperature=302.592 | | Etotal =-11461.600 grad(E)=27.015 E(BOND)=1535.817 E(ANGL)=1278.413 | | E(DIHE)=2281.703 E(IMPR)=302.431 E(VDW )=602.770 E(ELEC)=-17502.164 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=28.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.156 E(kin)=42.363 temperature=2.978 | | Etotal =136.148 grad(E)=0.270 E(BOND)=38.362 E(ANGL)=26.575 | | E(DIHE)=5.829 E(IMPR)=30.889 E(VDW )=43.210 E(ELEC)=59.305 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7368.487 E(kin)=4307.033 temperature=302.730 | | Etotal =-11675.519 grad(E)=26.654 E(BOND)=1492.531 E(ANGL)=1224.153 | | E(DIHE)=2271.958 E(IMPR)=281.890 E(VDW )=710.854 E(ELEC)=-17692.525 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=30.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7367.793 E(kin)=4274.681 temperature=300.456 | | Etotal =-11642.474 grad(E)=26.685 E(BOND)=1518.574 E(ANGL)=1242.605 | | E(DIHE)=2275.312 E(IMPR)=282.478 E(VDW )=670.104 E(ELEC)=-17673.113 | | E(HARM)=0.000 E(CDIH)=9.636 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.225 E(kin)=24.599 temperature=1.729 | | Etotal =26.814 grad(E)=0.135 E(BOND)=36.668 E(ANGL)=22.994 | | E(DIHE)=8.445 E(IMPR)=14.857 E(VDW )=21.149 E(ELEC)=42.941 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=3.059 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7226.959 E(kin)=4294.933 temperature=301.880 | | Etotal =-11521.891 grad(E)=26.905 E(BOND)=1530.070 E(ANGL)=1266.477 | | E(DIHE)=2279.573 E(IMPR)=295.780 E(VDW )=625.215 E(ELEC)=-17559.147 | | E(HARM)=0.000 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=29.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.082 E(kin)=40.040 temperature=2.814 | | Etotal =140.951 grad(E)=0.281 E(BOND)=38.670 E(ANGL)=30.528 | | E(DIHE)=7.450 E(IMPR)=28.251 E(VDW )=49.004 E(ELEC)=97.229 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7428.387 E(kin)=4247.939 temperature=298.577 | | Etotal =-11676.326 grad(E)=26.816 E(BOND)=1481.689 E(ANGL)=1311.049 | | E(DIHE)=2274.898 E(IMPR)=269.100 E(VDW )=756.626 E(ELEC)=-17811.657 | | E(HARM)=0.000 E(CDIH)=13.423 E(NCS )=0.000 E(NOE )=28.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7416.811 E(kin)=4274.326 temperature=300.431 | | Etotal =-11691.136 grad(E)=26.666 E(BOND)=1518.295 E(ANGL)=1244.398 | | E(DIHE)=2277.283 E(IMPR)=274.897 E(VDW )=755.086 E(ELEC)=-17802.513 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=30.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.920 E(kin)=32.313 temperature=2.271 | | Etotal =44.928 grad(E)=0.189 E(BOND)=37.202 E(ANGL)=23.529 | | E(DIHE)=3.826 E(IMPR)=9.681 E(VDW )=14.287 E(ELEC)=53.214 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=2.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7274.422 E(kin)=4289.781 temperature=301.518 | | Etotal =-11564.203 grad(E)=26.845 E(BOND)=1527.126 E(ANGL)=1260.957 | | E(DIHE)=2279.000 E(IMPR)=290.559 E(VDW )=657.683 E(ELEC)=-17619.988 | | E(HARM)=0.000 E(CDIH)=10.517 E(NCS )=0.000 E(NOE )=29.944 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.190 E(kin)=39.282 temperature=2.761 | | Etotal =144.138 grad(E)=0.281 E(BOND)=38.646 E(ANGL)=30.476 | | E(DIHE)=6.802 E(IMPR)=26.529 E(VDW )=70.813 E(ELEC)=137.489 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=3.858 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.00803 0.02825 0.03319 ang. mom. [amu A/ps] :-150382.64969 63286.76641 125244.15983 kin. ener. [Kcal/mol] : 0.56016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-7703.121 E(kin)=3872.058 temperature=272.157 | | Etotal =-11575.179 grad(E)=27.131 E(BOND)=1457.028 E(ANGL)=1356.700 | | E(DIHE)=2274.898 E(IMPR)=349.256 E(VDW )=756.626 E(ELEC)=-17811.657 | | E(HARM)=0.000 E(CDIH)=13.423 E(NCS )=0.000 E(NOE )=28.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8114.540 E(kin)=3964.519 temperature=278.656 | | Etotal =-12079.059 grad(E)=26.100 E(BOND)=1425.735 E(ANGL)=1174.041 | | E(DIHE)=2283.076 E(IMPR)=256.606 E(VDW )=708.704 E(ELEC)=-17971.179 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=34.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7922.502 E(kin)=3964.930 temperature=278.685 | | Etotal =-11887.433 grad(E)=26.320 E(BOND)=1489.886 E(ANGL)=1212.806 | | E(DIHE)=2281.387 E(IMPR)=267.953 E(VDW )=734.886 E(ELEC)=-17914.283 | | E(HARM)=0.000 E(CDIH)=9.771 E(NCS )=0.000 E(NOE )=30.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.986 E(kin)=27.991 temperature=1.967 | | Etotal =126.826 grad(E)=0.314 E(BOND)=30.275 E(ANGL)=41.697 | | E(DIHE)=7.772 E(IMPR)=17.350 E(VDW )=13.922 E(ELEC)=55.296 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=3.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8207.056 E(kin)=3926.502 temperature=275.984 | | Etotal =-12133.557 grad(E)=25.786 E(BOND)=1419.708 E(ANGL)=1182.962 | | E(DIHE)=2273.975 E(IMPR)=258.049 E(VDW )=678.501 E(ELEC)=-17989.402 | | E(HARM)=0.000 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=31.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8161.437 E(kin)=3922.421 temperature=275.697 | | Etotal =-12083.858 grad(E)=25.926 E(BOND)=1458.243 E(ANGL)=1160.609 | | E(DIHE)=2279.169 E(IMPR)=267.839 E(VDW )=685.091 E(ELEC)=-17979.521 | | E(HARM)=0.000 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=35.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.660 E(kin)=24.688 temperature=1.735 | | Etotal =34.678 grad(E)=0.211 E(BOND)=20.735 E(ANGL)=25.332 | | E(DIHE)=6.515 E(IMPR)=10.525 E(VDW )=18.164 E(ELEC)=14.657 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=3.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8041.970 E(kin)=3943.676 temperature=277.191 | | Etotal =-11985.645 grad(E)=26.123 E(BOND)=1474.064 E(ANGL)=1186.708 | | E(DIHE)=2280.278 E(IMPR)=267.896 E(VDW )=709.989 E(ELEC)=-17946.902 | | E(HARM)=0.000 E(CDIH)=9.520 E(NCS )=0.000 E(NOE )=32.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.583 E(kin)=33.886 temperature=2.382 | | Etotal =135.238 grad(E)=0.332 E(BOND)=30.391 E(ANGL)=43.259 | | E(DIHE)=7.256 E(IMPR)=14.350 E(VDW )=29.694 E(ELEC)=51.964 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=4.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8268.655 E(kin)=3892.318 temperature=273.581 | | Etotal =-12160.973 grad(E)=25.637 E(BOND)=1443.783 E(ANGL)=1151.632 | | E(DIHE)=2277.371 E(IMPR)=274.952 E(VDW )=689.740 E(ELEC)=-18025.921 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=21.038 | | 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)=-8229.335 E(kin)=3918.867 temperature=275.447 | | Etotal =-12148.202 grad(E)=25.793 E(BOND)=1449.725 E(ANGL)=1154.748 | | E(DIHE)=2275.255 E(IMPR)=259.195 E(VDW )=719.272 E(ELEC)=-18045.476 | | E(HARM)=0.000 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=29.915 | | 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)=27.130 E(kin)=30.051 temperature=2.112 | | Etotal =39.519 grad(E)=0.219 E(BOND)=22.013 E(ANGL)=25.101 | | E(DIHE)=5.815 E(IMPR)=8.282 E(VDW )=33.264 E(ELEC)=21.374 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=5.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8104.425 E(kin)=3935.406 temperature=276.610 | | Etotal =-12039.831 grad(E)=26.013 E(BOND)=1465.951 E(ANGL)=1176.054 | | E(DIHE)=2278.604 E(IMPR)=264.995 E(VDW )=713.083 E(ELEC)=-17979.760 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=31.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.856 E(kin)=34.688 temperature=2.438 | | Etotal =136.329 grad(E)=0.337 E(BOND)=30.148 E(ANGL)=41.043 | | E(DIHE)=7.210 E(IMPR)=13.303 E(VDW )=31.238 E(ELEC)=64.123 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=5.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8309.508 E(kin)=3894.731 temperature=273.751 | | Etotal =-12204.239 grad(E)=25.576 E(BOND)=1443.120 E(ANGL)=1147.119 | | E(DIHE)=2284.769 E(IMPR)=262.416 E(VDW )=765.454 E(ELEC)=-18154.707 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=37.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8258.244 E(kin)=3917.842 temperature=275.375 | | Etotal =-12176.086 grad(E)=25.761 E(BOND)=1445.902 E(ANGL)=1160.592 | | E(DIHE)=2267.734 E(IMPR)=259.839 E(VDW )=711.285 E(ELEC)=-18060.784 | | E(HARM)=0.000 E(CDIH)=10.566 E(NCS )=0.000 E(NOE )=28.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.349 E(kin)=30.717 temperature=2.159 | | Etotal =43.478 grad(E)=0.257 E(BOND)=22.355 E(ANGL)=20.977 | | E(DIHE)=6.093 E(IMPR)=12.106 E(VDW )=24.074 E(ELEC)=42.758 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=7.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8142.880 E(kin)=3931.015 temperature=276.301 | | Etotal =-12073.895 grad(E)=25.950 E(BOND)=1460.939 E(ANGL)=1172.189 | | E(DIHE)=2275.886 E(IMPR)=263.706 E(VDW )=712.633 E(ELEC)=-18000.016 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=31.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.865 E(kin)=34.586 temperature=2.431 | | Etotal =133.764 grad(E)=0.337 E(BOND)=29.698 E(ANGL)=37.660 | | E(DIHE)=8.392 E(IMPR)=13.204 E(VDW )=29.620 E(ELEC)=69.078 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.04255 -0.01116 -0.00942 ang. mom. [amu A/ps] : 18262.52186 49874.70103 247277.74597 kin. ener. [Kcal/mol] : 0.57728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-8588.939 E(kin)=3519.249 temperature=247.359 | | Etotal =-12108.188 grad(E)=26.090 E(BOND)=1419.567 E(ANGL)=1187.220 | | E(DIHE)=2284.769 E(IMPR)=341.918 E(VDW )=765.454 E(ELEC)=-18154.707 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=37.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8912.812 E(kin)=3606.426 temperature=253.486 | | Etotal =-12519.237 grad(E)=25.181 E(BOND)=1374.550 E(ANGL)=1091.816 | | E(DIHE)=2281.640 E(IMPR)=268.273 E(VDW )=804.260 E(ELEC)=-18375.072 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=25.581 | | 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)=-8780.528 E(kin)=3598.004 temperature=252.894 | | Etotal =-12378.531 grad(E)=25.452 E(BOND)=1408.513 E(ANGL)=1127.473 | | E(DIHE)=2274.449 E(IMPR)=270.320 E(VDW )=763.298 E(ELEC)=-18261.584 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=30.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.227 E(kin)=35.256 temperature=2.478 | | Etotal =96.948 grad(E)=0.248 E(BOND)=26.229 E(ANGL)=29.820 | | E(DIHE)=5.103 E(IMPR)=16.573 E(VDW )=34.877 E(ELEC)=79.009 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=4.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9041.472 E(kin)=3563.554 temperature=250.473 | | Etotal =-12605.026 grad(E)=25.118 E(BOND)=1383.049 E(ANGL)=1062.915 | | E(DIHE)=2294.005 E(IMPR)=254.077 E(VDW )=719.914 E(ELEC)=-18365.671 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=33.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8983.036 E(kin)=3572.109 temperature=251.074 | | Etotal =-12555.146 grad(E)=25.098 E(BOND)=1393.807 E(ANGL)=1082.616 | | E(DIHE)=2289.228 E(IMPR)=256.998 E(VDW )=767.193 E(ELEC)=-18384.503 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=30.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.739 E(kin)=20.048 temperature=1.409 | | Etotal =39.180 grad(E)=0.199 E(BOND)=27.681 E(ANGL)=16.784 | | E(DIHE)=5.392 E(IMPR)=8.040 E(VDW )=34.624 E(ELEC)=23.089 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=2.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8881.782 E(kin)=3585.057 temperature=251.984 | | Etotal =-12466.839 grad(E)=25.275 E(BOND)=1401.160 E(ANGL)=1105.044 | | E(DIHE)=2281.839 E(IMPR)=263.659 E(VDW )=765.245 E(ELEC)=-18323.043 | | E(HARM)=0.000 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=30.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.032 E(kin)=31.466 temperature=2.212 | | Etotal =115.174 grad(E)=0.286 E(BOND)=27.950 E(ANGL)=32.993 | | E(DIHE)=9.064 E(IMPR)=14.629 E(VDW )=34.805 E(ELEC)=84.646 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=3.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9049.703 E(kin)=3538.958 temperature=248.744 | | Etotal =-12588.661 grad(E)=25.261 E(BOND)=1399.290 E(ANGL)=1049.767 | | E(DIHE)=2290.867 E(IMPR)=256.707 E(VDW )=763.124 E(ELEC)=-18391.357 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=35.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9047.761 E(kin)=3557.475 temperature=250.046 | | Etotal =-12605.236 grad(E)=24.952 E(BOND)=1384.047 E(ANGL)=1067.762 | | E(DIHE)=2281.885 E(IMPR)=262.910 E(VDW )=738.049 E(ELEC)=-18379.414 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=31.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.791 E(kin)=23.714 temperature=1.667 | | Etotal =24.101 grad(E)=0.221 E(BOND)=24.132 E(ANGL)=20.160 | | E(DIHE)=6.823 E(IMPR)=12.460 E(VDW )=14.461 E(ELEC)=32.528 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=4.786 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8937.108 E(kin)=3575.863 temperature=251.338 | | Etotal =-12512.971 grad(E)=25.167 E(BOND)=1395.456 E(ANGL)=1092.617 | | E(DIHE)=2281.854 E(IMPR)=263.409 E(VDW )=756.180 E(ELEC)=-18341.834 | | E(HARM)=0.000 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=30.739 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.654 E(kin)=31.884 temperature=2.241 | | Etotal =115.297 grad(E)=0.306 E(BOND)=27.928 E(ANGL)=34.206 | | E(DIHE)=8.384 E(IMPR)=13.948 E(VDW )=32.275 E(ELEC)=76.390 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=4.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9154.562 E(kin)=3535.741 temperature=248.518 | | Etotal =-12690.303 grad(E)=25.211 E(BOND)=1396.035 E(ANGL)=1088.783 | | E(DIHE)=2284.624 E(IMPR)=230.881 E(VDW )=829.553 E(ELEC)=-18550.070 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=21.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9109.699 E(kin)=3569.845 temperature=250.915 | | Etotal =-12679.544 grad(E)=24.842 E(BOND)=1377.518 E(ANGL)=1075.614 | | E(DIHE)=2279.823 E(IMPR)=251.610 E(VDW )=769.105 E(ELEC)=-18469.683 | | E(HARM)=0.000 E(CDIH)=7.740 E(NCS )=0.000 E(NOE )=28.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.007 E(kin)=24.456 temperature=1.719 | | Etotal =36.384 grad(E)=0.269 E(BOND)=26.064 E(ANGL)=24.950 | | E(DIHE)=3.760 E(IMPR)=10.320 E(VDW )=15.312 E(ELEC)=43.434 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8980.256 E(kin)=3574.358 temperature=251.232 | | Etotal =-12554.614 grad(E)=25.086 E(BOND)=1390.972 E(ANGL)=1088.366 | | E(DIHE)=2281.346 E(IMPR)=260.459 E(VDW )=759.411 E(ELEC)=-18373.796 | | E(HARM)=0.000 E(CDIH)=8.391 E(NCS )=0.000 E(NOE )=30.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.486 E(kin)=30.311 temperature=2.130 | | Etotal =124.513 grad(E)=0.329 E(BOND)=28.551 E(ANGL)=32.975 | | E(DIHE)=7.552 E(IMPR)=14.094 E(VDW )=29.516 E(ELEC)=88.955 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.02280 0.00334 -0.01578 ang. mom. [amu A/ps] : 121995.61431 89860.66040 81486.51654 kin. ener. [Kcal/mol] : 0.22243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-9392.684 E(kin)=3210.696 temperature=225.672 | | Etotal =-12603.380 grad(E)=25.931 E(BOND)=1373.325 E(ANGL)=1127.749 | | E(DIHE)=2284.624 E(IMPR)=301.548 E(VDW )=829.553 E(ELEC)=-18550.070 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=21.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9804.986 E(kin)=3198.413 temperature=224.808 | | Etotal =-13003.400 grad(E)=24.301 E(BOND)=1332.029 E(ANGL)=973.700 | | E(DIHE)=2285.843 E(IMPR)=232.913 E(VDW )=796.000 E(ELEC)=-18661.951 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=30.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9667.725 E(kin)=3250.262 temperature=228.453 | | Etotal =-12917.987 grad(E)=24.529 E(BOND)=1335.842 E(ANGL)=1004.339 | | E(DIHE)=2284.463 E(IMPR)=251.509 E(VDW )=742.882 E(ELEC)=-18573.683 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=28.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.016 E(kin)=37.431 temperature=2.631 | | Etotal =105.292 grad(E)=0.345 E(BOND)=25.782 E(ANGL)=33.297 | | E(DIHE)=2.785 E(IMPR)=10.805 E(VDW )=42.298 E(ELEC)=47.081 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=2.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9893.302 E(kin)=3199.267 temperature=224.868 | | Etotal =-13092.569 grad(E)=24.203 E(BOND)=1305.330 E(ANGL)=941.360 | | E(DIHE)=2303.108 E(IMPR)=241.277 E(VDW )=815.215 E(ELEC)=-18747.382 | | E(HARM)=0.000 E(CDIH)=12.855 E(NCS )=0.000 E(NOE )=35.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9840.987 E(kin)=3211.677 temperature=225.741 | | Etotal =-13052.665 grad(E)=24.284 E(BOND)=1315.950 E(ANGL)=973.854 | | E(DIHE)=2292.404 E(IMPR)=245.307 E(VDW )=808.413 E(ELEC)=-18728.616 | | E(HARM)=0.000 E(CDIH)=8.776 E(NCS )=0.000 E(NOE )=31.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.615 E(kin)=23.223 temperature=1.632 | | Etotal =44.011 grad(E)=0.230 E(BOND)=17.823 E(ANGL)=18.801 | | E(DIHE)=7.745 E(IMPR)=9.206 E(VDW )=18.897 E(ELEC)=37.442 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9754.356 E(kin)=3230.969 temperature=227.097 | | Etotal =-12985.326 grad(E)=24.407 E(BOND)=1325.896 E(ANGL)=989.097 | | E(DIHE)=2288.434 E(IMPR)=248.408 E(VDW )=775.647 E(ELEC)=-18651.149 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=29.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.947 E(kin)=36.638 temperature=2.575 | | Etotal =105.101 grad(E)=0.318 E(BOND)=24.292 E(ANGL)=31.039 | | E(DIHE)=7.046 E(IMPR)=10.505 E(VDW )=46.333 E(ELEC)=88.376 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9970.272 E(kin)=3192.384 temperature=224.384 | | Etotal =-13162.656 grad(E)=24.203 E(BOND)=1306.754 E(ANGL)=968.435 | | E(DIHE)=2281.828 E(IMPR)=241.598 E(VDW )=931.025 E(ELEC)=-18936.065 | | E(HARM)=0.000 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=33.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9934.676 E(kin)=3210.655 temperature=225.669 | | Etotal =-13145.331 grad(E)=24.205 E(BOND)=1312.220 E(ANGL)=954.933 | | E(DIHE)=2289.923 E(IMPR)=242.058 E(VDW )=874.401 E(ELEC)=-18858.961 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=29.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.074 E(kin)=18.871 temperature=1.326 | | Etotal =30.257 grad(E)=0.168 E(BOND)=24.068 E(ANGL)=22.744 | | E(DIHE)=7.363 E(IMPR)=7.977 E(VDW )=55.406 E(ELEC)=72.015 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=2.229 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9814.463 E(kin)=3224.198 temperature=226.621 | | Etotal =-13038.661 grad(E)=24.340 E(BOND)=1321.337 E(ANGL)=977.709 | | E(DIHE)=2288.930 E(IMPR)=246.291 E(VDW )=808.565 E(ELEC)=-18720.420 | | E(HARM)=0.000 E(CDIH)=9.287 E(NCS )=0.000 E(NOE )=29.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.216 E(kin)=33.246 temperature=2.337 | | Etotal =115.580 grad(E)=0.293 E(BOND)=25.061 E(ANGL)=32.773 | | E(DIHE)=7.187 E(IMPR)=10.186 E(VDW )=67.982 E(ELEC)=128.578 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=2.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9948.775 E(kin)=3224.857 temperature=226.667 | | Etotal =-13173.632 grad(E)=24.130 E(BOND)=1268.933 E(ANGL)=980.557 | | E(DIHE)=2253.542 E(IMPR)=252.070 E(VDW )=899.842 E(ELEC)=-18869.218 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=28.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9968.075 E(kin)=3199.384 temperature=224.876 | | Etotal =-13167.459 grad(E)=24.111 E(BOND)=1305.817 E(ANGL)=967.336 | | E(DIHE)=2274.373 E(IMPR)=238.233 E(VDW )=891.400 E(ELEC)=-18885.381 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=30.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.331 E(kin)=16.983 temperature=1.194 | | Etotal =20.872 grad(E)=0.134 E(BOND)=15.831 E(ANGL)=12.787 | | E(DIHE)=8.104 E(IMPR)=8.910 E(VDW )=24.083 E(ELEC)=52.738 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=5.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9852.866 E(kin)=3217.994 temperature=226.185 | | Etotal =-13070.861 grad(E)=24.282 E(BOND)=1317.457 E(ANGL)=975.116 | | E(DIHE)=2285.291 E(IMPR)=244.277 E(VDW )=829.274 E(ELEC)=-18761.660 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=29.904 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.591 E(kin)=31.883 temperature=2.241 | | Etotal =115.058 grad(E)=0.280 E(BOND)=24.059 E(ANGL)=29.438 | | E(DIHE)=9.741 E(IMPR)=10.480 E(VDW )=69.984 E(ELEC)=134.896 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=3.793 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.00382 0.00089 -0.00222 ang. mom. [amu A/ps] : -30634.32601 -49147.54052 -13947.49081 kin. ener. [Kcal/mol] : 0.00578 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-10296.707 E(kin)=2839.619 temperature=199.590 | | Etotal =-13136.326 grad(E)=24.356 E(BOND)=1250.807 E(ANGL)=1017.005 | | E(DIHE)=2253.542 E(IMPR)=271.054 E(VDW )=899.842 E(ELEC)=-18869.218 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=28.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10690.965 E(kin)=2859.879 temperature=201.014 | | Etotal =-13550.844 grad(E)=23.267 E(BOND)=1242.250 E(ANGL)=897.152 | | E(DIHE)=2263.387 E(IMPR)=231.187 E(VDW )=928.010 E(ELEC)=-19150.357 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=30.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10551.289 E(kin)=2893.849 temperature=203.401 | | Etotal =-13445.138 grad(E)=23.500 E(BOND)=1228.793 E(ANGL)=919.354 | | E(DIHE)=2262.689 E(IMPR)=230.915 E(VDW )=899.532 E(ELEC)=-19024.227 | | E(HARM)=0.000 E(CDIH)=9.117 E(NCS )=0.000 E(NOE )=28.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.525 E(kin)=39.510 temperature=2.777 | | Etotal =99.981 grad(E)=0.313 E(BOND)=25.128 E(ANGL)=29.183 | | E(DIHE)=4.806 E(IMPR)=9.601 E(VDW )=22.244 E(ELEC)=80.808 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=4.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10786.553 E(kin)=2827.584 temperature=198.744 | | Etotal =-13614.137 grad(E)=23.113 E(BOND)=1228.430 E(ANGL)=898.895 | | E(DIHE)=2281.260 E(IMPR)=208.843 E(VDW )=930.115 E(ELEC)=-19204.280 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=34.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10761.407 E(kin)=2856.355 temperature=200.766 | | Etotal =-13617.762 grad(E)=23.063 E(BOND)=1205.212 E(ANGL)=880.828 | | E(DIHE)=2278.107 E(IMPR)=222.083 E(VDW )=946.794 E(ELEC)=-19188.294 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=29.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.936 E(kin)=22.180 temperature=1.559 | | Etotal =21.852 grad(E)=0.214 E(BOND)=22.205 E(ANGL)=15.646 | | E(DIHE)=5.293 E(IMPR)=7.290 E(VDW )=19.976 E(ELEC)=19.446 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10656.348 E(kin)=2875.102 temperature=202.084 | | Etotal =-13531.450 grad(E)=23.282 E(BOND)=1217.002 E(ANGL)=900.091 | | E(DIHE)=2270.398 E(IMPR)=226.499 E(VDW )=923.163 E(ELEC)=-19106.260 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=29.181 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.777 E(kin)=37.121 temperature=2.609 | | Etotal =112.635 grad(E)=0.346 E(BOND)=26.481 E(ANGL)=30.320 | | E(DIHE)=9.219 E(IMPR)=9.600 E(VDW )=31.707 E(ELEC)=100.913 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10782.183 E(kin)=2841.605 temperature=199.729 | | Etotal =-13623.788 grad(E)=23.170 E(BOND)=1212.129 E(ANGL)=894.856 | | E(DIHE)=2268.116 E(IMPR)=223.664 E(VDW )=968.170 E(ELEC)=-19225.068 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=26.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10796.870 E(kin)=2845.476 temperature=200.001 | | Etotal =-13642.346 grad(E)=22.911 E(BOND)=1201.359 E(ANGL)=878.131 | | E(DIHE)=2275.940 E(IMPR)=221.236 E(VDW )=944.689 E(ELEC)=-19200.422 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=28.666 | | 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)=12.027 E(kin)=21.172 temperature=1.488 | | Etotal =23.020 grad(E)=0.184 E(BOND)=18.892 E(ANGL)=15.627 | | E(DIHE)=5.724 E(IMPR)=7.382 E(VDW )=10.434 E(ELEC)=13.690 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=2.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10703.189 E(kin)=2865.227 temperature=201.389 | | Etotal =-13568.416 grad(E)=23.158 E(BOND)=1211.788 E(ANGL)=892.771 | | E(DIHE)=2272.245 E(IMPR)=224.744 E(VDW )=930.338 E(ELEC)=-19137.647 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=29.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.032 E(kin)=35.540 temperature=2.498 | | Etotal =106.617 grad(E)=0.349 E(BOND)=25.315 E(ANGL)=28.309 | | E(DIHE)=8.626 E(IMPR)=9.261 E(VDW )=28.451 E(ELEC)=93.924 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10829.455 E(kin)=2859.786 temperature=201.007 | | Etotal =-13689.241 grad(E)=22.750 E(BOND)=1192.110 E(ANGL)=899.664 | | E(DIHE)=2268.344 E(IMPR)=243.492 E(VDW )=1033.517 E(ELEC)=-19358.012 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=26.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10824.080 E(kin)=2851.334 temperature=200.413 | | Etotal =-13675.414 grad(E)=22.832 E(BOND)=1201.882 E(ANGL)=887.450 | | E(DIHE)=2274.701 E(IMPR)=221.490 E(VDW )=961.473 E(ELEC)=-19255.662 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.481 E(kin)=18.348 temperature=1.290 | | Etotal =22.447 grad(E)=0.173 E(BOND)=18.230 E(ANGL)=11.591 | | E(DIHE)=5.195 E(IMPR)=8.917 E(VDW )=37.651 E(ELEC)=45.497 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=1.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10733.412 E(kin)=2861.753 temperature=201.145 | | Etotal =-13595.165 grad(E)=23.077 E(BOND)=1209.312 E(ANGL)=891.441 | | E(DIHE)=2272.859 E(IMPR)=223.931 E(VDW )=938.122 E(ELEC)=-19167.151 | | E(HARM)=0.000 E(CDIH)=8.017 E(NCS )=0.000 E(NOE )=28.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.605 E(kin)=32.675 temperature=2.297 | | Etotal =103.914 grad(E)=0.344 E(BOND)=24.127 E(ANGL)=25.297 | | E(DIHE)=7.980 E(IMPR)=9.284 E(VDW )=33.812 E(ELEC)=98.718 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=3.487 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.00731 0.02293 -0.01246 ang. mom. [amu A/ps] : 50569.32559 26719.77762 -96504.76570 kin. ener. [Kcal/mol] : 0.20942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-11219.374 E(kin)=2443.907 temperature=171.776 | | Etotal =-13663.280 grad(E)=22.837 E(BOND)=1175.187 E(ANGL)=933.552 | | E(DIHE)=2268.344 E(IMPR)=252.487 E(VDW )=1033.517 E(ELEC)=-19358.012 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=26.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11521.578 E(kin)=2505.973 temperature=176.138 | | Etotal =-14027.551 grad(E)=21.802 E(BOND)=1141.610 E(ANGL)=836.821 | | E(DIHE)=2267.419 E(IMPR)=209.777 E(VDW )=946.245 E(ELEC)=-19455.523 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=20.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11392.737 E(kin)=2527.941 temperature=177.682 | | Etotal =-13920.678 grad(E)=21.699 E(BOND)=1133.405 E(ANGL)=843.758 | | E(DIHE)=2269.736 E(IMPR)=216.624 E(VDW )=955.181 E(ELEC)=-19372.099 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=26.187 | | 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 50 steps ----------------------- | E(kin)+E(total)=97.768 E(kin)=24.468 temperature=1.720 | | Etotal =91.434 grad(E)=0.394 E(BOND)=25.879 E(ANGL)=23.299 | | E(DIHE)=3.947 E(IMPR)=10.418 E(VDW )=29.711 E(ELEC)=44.427 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=3.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11623.602 E(kin)=2500.196 temperature=175.732 | | Etotal =-14123.798 grad(E)=21.091 E(BOND)=1135.539 E(ANGL)=795.950 | | E(DIHE)=2276.788 E(IMPR)=201.530 E(VDW )=1035.513 E(ELEC)=-19605.756 | | E(HARM)=0.000 E(CDIH)=7.431 E(NCS )=0.000 E(NOE )=29.207 | | 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)=-11587.768 E(kin)=2501.271 temperature=175.808 | | Etotal =-14089.038 grad(E)=21.328 E(BOND)=1112.414 E(ANGL)=802.940 | | E(DIHE)=2270.586 E(IMPR)=210.317 E(VDW )=1004.621 E(ELEC)=-19524.093 | | E(HARM)=0.000 E(CDIH)=7.102 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.112 E(kin)=19.168 temperature=1.347 | | Etotal =25.003 grad(E)=0.272 E(BOND)=26.389 E(ANGL)=17.232 | | E(DIHE)=4.697 E(IMPR)=7.528 E(VDW )=39.463 E(ELEC)=65.708 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11490.252 E(kin)=2514.606 temperature=176.745 | | Etotal =-14004.858 grad(E)=21.513 E(BOND)=1122.910 E(ANGL)=823.349 | | E(DIHE)=2270.161 E(IMPR)=213.470 E(VDW )=979.901 E(ELEC)=-19448.096 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=26.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.647 E(kin)=25.708 temperature=1.807 | | Etotal =107.606 grad(E)=0.386 E(BOND)=28.164 E(ANGL)=28.921 | | E(DIHE)=4.359 E(IMPR)=9.620 E(VDW )=42.792 E(ELEC)=94.452 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11673.061 E(kin)=2502.674 temperature=175.907 | | Etotal =-14175.736 grad(E)=21.096 E(BOND)=1128.219 E(ANGL)=771.655 | | E(DIHE)=2280.703 E(IMPR)=189.776 E(VDW )=1023.505 E(ELEC)=-19607.544 | | E(HARM)=0.000 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=29.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11652.361 E(kin)=2496.156 temperature=175.448 | | Etotal =-14148.517 grad(E)=21.254 E(BOND)=1114.232 E(ANGL)=795.370 | | E(DIHE)=2279.226 E(IMPR)=197.765 E(VDW )=1044.007 E(ELEC)=-19613.430 | | E(HARM)=0.000 E(CDIH)=7.291 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.213 E(kin)=14.987 temperature=1.053 | | Etotal =20.509 grad(E)=0.202 E(BOND)=28.478 E(ANGL)=12.903 | | E(DIHE)=3.803 E(IMPR)=8.854 E(VDW )=13.253 E(ELEC)=29.315 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=3.060 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11544.288 E(kin)=2508.456 temperature=176.313 | | Etotal =-14052.744 grad(E)=21.427 E(BOND)=1120.017 E(ANGL)=814.023 | | E(DIHE)=2273.182 E(IMPR)=208.235 E(VDW )=1001.270 E(ELEC)=-19503.207 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=26.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.025 E(kin)=24.313 temperature=1.709 | | Etotal =111.561 grad(E)=0.358 E(BOND)=28.564 E(ANGL)=28.055 | | E(DIHE)=5.979 E(IMPR)=11.943 E(VDW )=46.825 E(ELEC)=110.944 | | E(HARM)=0.000 E(CDIH)=1.658 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 622630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11648.108 E(kin)=2507.782 temperature=176.266 | | Etotal =-14155.890 grad(E)=21.242 E(BOND)=1081.961 E(ANGL)=820.024 | | E(DIHE)=2254.645 E(IMPR)=206.582 E(VDW )=1073.180 E(ELEC)=-19619.918 | | E(HARM)=0.000 E(CDIH)=7.846 E(NCS )=0.000 E(NOE )=19.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11655.556 E(kin)=2486.890 temperature=174.797 | | Etotal =-14142.445 grad(E)=21.263 E(BOND)=1114.494 E(ANGL)=806.712 | | E(DIHE)=2265.052 E(IMPR)=204.974 E(VDW )=1045.096 E(ELEC)=-19612.205 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=26.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.468 E(kin)=15.140 temperature=1.064 | | Etotal =14.422 grad(E)=0.136 E(BOND)=30.511 E(ANGL)=15.270 | | E(DIHE)=6.030 E(IMPR)=6.155 E(VDW )=13.669 E(ELEC)=27.773 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11572.105 E(kin)=2503.064 temperature=175.934 | | Etotal =-14075.170 grad(E)=21.386 E(BOND)=1118.636 E(ANGL)=812.195 | | E(DIHE)=2271.150 E(IMPR)=207.420 E(VDW )=1012.226 E(ELEC)=-19530.457 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=26.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.586 E(kin)=24.245 temperature=1.704 | | Etotal =104.379 grad(E)=0.325 E(BOND)=29.161 E(ANGL)=25.664 | | E(DIHE)=6.950 E(IMPR)=10.883 E(VDW )=45.291 E(ELEC)=107.943 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.00661 0.02370 -0.01257 ang. mom. [amu A/ps] : -84574.26370 17822.29381 -93585.11277 kin. ener. [Kcal/mol] : 0.21775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-11971.467 E(kin)=2155.511 temperature=151.505 | | Etotal =-14126.978 grad(E)=21.369 E(BOND)=1073.159 E(ANGL)=851.673 | | E(DIHE)=2254.645 E(IMPR)=212.647 E(VDW )=1073.180 E(ELEC)=-19619.918 | | E(HARM)=0.000 E(CDIH)=7.846 E(NCS )=0.000 E(NOE )=19.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12385.274 E(kin)=2142.338 temperature=150.579 | | Etotal =-14527.611 grad(E)=19.735 E(BOND)=1036.953 E(ANGL)=726.446 | | E(DIHE)=2280.168 E(IMPR)=191.090 E(VDW )=1046.707 E(ELEC)=-19845.100 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=30.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12205.535 E(kin)=2184.111 temperature=153.516 | | Etotal =-14389.647 grad(E)=20.153 E(BOND)=1065.113 E(ANGL)=746.976 | | E(DIHE)=2267.811 E(IMPR)=193.651 E(VDW )=1045.405 E(ELEC)=-19743.391 | | E(HARM)=0.000 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=27.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.064 E(kin)=23.879 temperature=1.678 | | Etotal =113.631 grad(E)=0.423 E(BOND)=23.146 E(ANGL)=28.251 | | E(DIHE)=9.465 E(IMPR)=8.980 E(VDW )=33.176 E(ELEC)=52.496 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=3.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12456.690 E(kin)=2146.447 temperature=150.868 | | Etotal =-14603.137 grad(E)=19.558 E(BOND)=1060.504 E(ANGL)=702.646 | | E(DIHE)=2279.037 E(IMPR)=179.067 E(VDW )=1122.651 E(ELEC)=-19985.175 | | E(HARM)=0.000 E(CDIH)=7.903 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12410.728 E(kin)=2142.745 temperature=150.608 | | Etotal =-14553.472 grad(E)=19.709 E(BOND)=1047.121 E(ANGL)=713.387 | | E(DIHE)=2277.996 E(IMPR)=181.759 E(VDW )=1102.942 E(ELEC)=-19911.091 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=28.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.694 E(kin)=14.501 temperature=1.019 | | Etotal =28.101 grad(E)=0.187 E(BOND)=11.201 E(ANGL)=13.356 | | E(DIHE)=4.962 E(IMPR)=7.524 E(VDW )=15.290 E(ELEC)=30.827 | | E(HARM)=0.000 E(CDIH)=1.395 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12308.132 E(kin)=2163.428 temperature=152.062 | | Etotal =-14471.560 grad(E)=19.931 E(BOND)=1056.117 E(ANGL)=730.182 | | E(DIHE)=2272.904 E(IMPR)=187.705 E(VDW )=1074.174 E(ELEC)=-19827.241 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=27.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.249 E(kin)=28.602 temperature=2.010 | | Etotal =116.450 grad(E)=0.395 E(BOND)=20.286 E(ANGL)=27.754 | | E(DIHE)=9.113 E(IMPR)=10.197 E(VDW )=38.663 E(ELEC)=94.254 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=2.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12465.983 E(kin)=2142.899 temperature=150.619 | | Etotal =-14608.882 grad(E)=19.674 E(BOND)=1048.171 E(ANGL)=713.634 | | E(DIHE)=2264.296 E(IMPR)=182.816 E(VDW )=1143.588 E(ELEC)=-19992.749 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=27.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12466.677 E(kin)=2135.268 temperature=150.082 | | Etotal =-14601.944 grad(E)=19.572 E(BOND)=1038.278 E(ANGL)=702.631 | | E(DIHE)=2268.931 E(IMPR)=178.915 E(VDW )=1134.870 E(ELEC)=-19961.392 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=28.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.238 E(kin)=11.364 temperature=0.799 | | Etotal =11.273 grad(E)=0.163 E(BOND)=13.969 E(ANGL)=8.616 | | E(DIHE)=5.642 E(IMPR)=6.210 E(VDW )=13.649 E(ELEC)=17.566 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=2.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12360.980 E(kin)=2154.041 temperature=151.402 | | Etotal =-14515.021 grad(E)=19.811 E(BOND)=1050.171 E(ANGL)=720.998 | | E(DIHE)=2271.579 E(IMPR)=184.775 E(VDW )=1094.406 E(ELEC)=-19871.958 | | E(HARM)=0.000 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=28.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.379 E(kin)=27.652 temperature=1.944 | | Etotal =113.404 grad(E)=0.376 E(BOND)=20.251 E(ANGL)=26.589 | | E(DIHE)=8.335 E(IMPR)=9.967 E(VDW )=43.328 E(ELEC)=100.123 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=2.823 | | 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 624198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12446.421 E(kin)=2145.183 temperature=150.779 | | Etotal =-14591.604 grad(E)=19.389 E(BOND)=1037.727 E(ANGL)=702.977 | | E(DIHE)=2267.030 E(IMPR)=185.810 E(VDW )=1133.110 E(ELEC)=-19949.188 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=25.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12468.933 E(kin)=2131.403 temperature=149.811 | | Etotal =-14600.336 grad(E)=19.537 E(BOND)=1041.101 E(ANGL)=705.935 | | E(DIHE)=2261.966 E(IMPR)=177.517 E(VDW )=1113.330 E(ELEC)=-19934.215 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=26.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.158 E(kin)=11.040 temperature=0.776 | | Etotal =17.907 grad(E)=0.180 E(BOND)=13.452 E(ANGL)=11.032 | | E(DIHE)=3.047 E(IMPR)=6.507 E(VDW )=13.624 E(ELEC)=25.480 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=1.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12387.968 E(kin)=2148.382 temperature=151.004 | | Etotal =-14536.350 grad(E)=19.743 E(BOND)=1047.903 E(ANGL)=717.232 | | E(DIHE)=2269.176 E(IMPR)=182.960 E(VDW )=1099.137 E(ELEC)=-19887.522 | | E(HARM)=0.000 E(CDIH)=7.022 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.758 E(kin)=26.458 temperature=1.860 | | Etotal =105.311 grad(E)=0.358 E(BOND)=19.190 E(ANGL)=24.560 | | E(DIHE)=8.471 E(IMPR)=9.745 E(VDW )=39.007 E(ELEC)=91.693 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=2.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.02549 -0.00655 0.01400 ang. mom. [amu A/ps] : 127280.08796 109066.22396-130333.33732 kin. ener. [Kcal/mol] : 0.25338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-12761.818 E(kin)=1798.072 temperature=126.382 | | Etotal =-14559.890 grad(E)=19.577 E(BOND)=1037.727 E(ANGL)=730.831 | | E(DIHE)=2267.030 E(IMPR)=189.670 E(VDW )=1133.110 E(ELEC)=-19949.188 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=25.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13194.289 E(kin)=1802.716 temperature=126.708 | | Etotal =-14997.005 grad(E)=17.987 E(BOND)=960.841 E(ANGL)=615.381 | | E(DIHE)=2255.590 E(IMPR)=163.322 E(VDW )=1151.866 E(ELEC)=-20173.172 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=24.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13029.931 E(kin)=1831.240 temperature=128.713 | | Etotal =-14861.171 grad(E)=18.373 E(BOND)=980.456 E(ANGL)=657.625 | | E(DIHE)=2260.109 E(IMPR)=166.629 E(VDW )=1128.567 E(ELEC)=-20086.924 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=25.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.190 E(kin)=28.757 temperature=2.021 | | Etotal =108.321 grad(E)=0.384 E(BOND)=22.562 E(ANGL)=23.524 | | E(DIHE)=3.979 E(IMPR)=10.612 E(VDW )=8.243 E(ELEC)=68.843 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13269.012 E(kin)=1775.360 temperature=124.786 | | Etotal =-15044.372 grad(E)=17.653 E(BOND)=970.541 E(ANGL)=604.115 | | E(DIHE)=2266.057 E(IMPR)=153.645 E(VDW )=1216.900 E(ELEC)=-20290.083 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=28.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13248.438 E(kin)=1786.522 temperature=125.570 | | Etotal =-15034.960 grad(E)=17.813 E(BOND)=956.260 E(ANGL)=614.985 | | E(DIHE)=2262.277 E(IMPR)=161.222 E(VDW )=1204.507 E(ELEC)=-20265.964 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=26.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.604 E(kin)=12.758 temperature=0.897 | | Etotal =17.713 grad(E)=0.183 E(BOND)=22.290 E(ANGL)=13.859 | | E(DIHE)=4.002 E(IMPR)=5.663 E(VDW )=22.279 E(ELEC)=35.668 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=4.344 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13139.184 E(kin)=1808.881 temperature=127.142 | | Etotal =-14948.066 grad(E)=18.093 E(BOND)=968.358 E(ANGL)=636.305 | | E(DIHE)=2261.193 E(IMPR)=163.926 E(VDW )=1166.537 E(ELEC)=-20176.444 | | E(HARM)=0.000 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=26.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.156 E(kin)=31.540 temperature=2.217 | | Etotal =116.509 grad(E)=0.411 E(BOND)=25.482 E(ANGL)=28.762 | | E(DIHE)=4.135 E(IMPR)=8.924 E(VDW )=41.520 E(ELEC)=104.974 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13289.977 E(kin)=1788.544 temperature=125.712 | | Etotal =-15078.522 grad(E)=17.659 E(BOND)=946.345 E(ANGL)=612.148 | | E(DIHE)=2268.905 E(IMPR)=161.768 E(VDW )=1217.700 E(ELEC)=-20322.273 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=28.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13271.878 E(kin)=1781.350 temperature=125.207 | | Etotal =-15053.228 grad(E)=17.787 E(BOND)=955.399 E(ANGL)=619.163 | | E(DIHE)=2267.135 E(IMPR)=158.312 E(VDW )=1197.283 E(ELEC)=-20282.599 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=25.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.708 E(kin)=15.443 temperature=1.085 | | Etotal =19.825 grad(E)=0.136 E(BOND)=20.312 E(ANGL)=10.027 | | E(DIHE)=3.589 E(IMPR)=5.026 E(VDW )=12.194 E(ELEC)=27.727 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=2.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13183.416 E(kin)=1799.704 temperature=126.497 | | Etotal =-14983.120 grad(E)=17.991 E(BOND)=964.039 E(ANGL)=630.591 | | E(DIHE)=2263.174 E(IMPR)=162.054 E(VDW )=1176.786 E(ELEC)=-20211.829 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=25.962 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.775 E(kin)=30.185 temperature=2.122 | | Etotal =107.880 grad(E)=0.374 E(BOND)=24.652 E(ANGL)=25.502 | | E(DIHE)=4.852 E(IMPR)=8.278 E(VDW )=37.535 E(ELEC)=100.533 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=3.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13283.245 E(kin)=1784.027 temperature=125.395 | | Etotal =-15067.272 grad(E)=17.659 E(BOND)=961.603 E(ANGL)=642.354 | | E(DIHE)=2267.144 E(IMPR)=158.623 E(VDW )=1204.376 E(ELEC)=-20331.294 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=24.366 | | 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)=-13277.003 E(kin)=1777.709 temperature=124.951 | | Etotal =-15054.712 grad(E)=17.760 E(BOND)=954.298 E(ANGL)=621.815 | | E(DIHE)=2262.062 E(IMPR)=166.551 E(VDW )=1210.575 E(ELEC)=-20303.494 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=26.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.287 E(kin)=11.581 temperature=0.814 | | Etotal =12.091 grad(E)=0.108 E(BOND)=17.338 E(ANGL)=10.803 | | E(DIHE)=4.012 E(IMPR)=5.656 E(VDW )=7.551 E(ELEC)=19.187 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=1.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13206.812 E(kin)=1794.205 temperature=126.110 | | Etotal =-15001.018 grad(E)=17.933 E(BOND)=961.603 E(ANGL)=628.397 | | E(DIHE)=2262.896 E(IMPR)=163.178 E(VDW )=1185.233 E(ELEC)=-20234.745 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=26.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.973 E(kin)=28.418 temperature=1.997 | | Etotal =98.621 grad(E)=0.343 E(BOND)=23.425 E(ANGL)=23.051 | | E(DIHE)=4.681 E(IMPR)=7.949 E(VDW )=35.847 E(ELEC)=96.165 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=2.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.01532 0.01243 -0.01040 ang. mom. [amu A/ps] : -31260.27961 46669.84485 -78516.57684 kin. ener. [Kcal/mol] : 0.14185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-13625.491 E(kin)=1418.068 temperature=99.672 | | Etotal =-15043.559 grad(E)=17.781 E(BOND)=961.603 E(ANGL)=666.067 | | E(DIHE)=2267.144 E(IMPR)=158.623 E(VDW )=1204.376 E(ELEC)=-20331.294 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=24.366 | | 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 630064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13992.574 E(kin)=1449.040 temperature=101.849 | | Etotal =-15441.614 grad(E)=15.928 E(BOND)=891.037 E(ANGL)=545.171 | | E(DIHE)=2265.504 E(IMPR)=145.869 E(VDW )=1224.484 E(ELEC)=-20546.528 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=28.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13851.238 E(kin)=1467.665 temperature=103.158 | | Etotal =-15318.903 grad(E)=16.612 E(BOND)=905.107 E(ANGL)=571.730 | | E(DIHE)=2265.056 E(IMPR)=149.996 E(VDW )=1205.275 E(ELEC)=-20446.161 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=24.944 | | 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)=115.447 E(kin)=26.515 temperature=1.864 | | Etotal =98.898 grad(E)=0.377 E(BOND)=17.078 E(ANGL)=25.528 | | E(DIHE)=3.791 E(IMPR)=4.314 E(VDW )=10.693 E(ELEC)=74.183 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=2.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14059.205 E(kin)=1416.528 temperature=99.564 | | Etotal =-15475.733 grad(E)=16.086 E(BOND)=898.379 E(ANGL)=532.191 | | E(DIHE)=2272.534 E(IMPR)=137.442 E(VDW )=1293.092 E(ELEC)=-20640.280 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=25.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14037.793 E(kin)=1430.254 temperature=100.529 | | Etotal =-15468.047 grad(E)=16.107 E(BOND)=889.030 E(ANGL)=536.974 | | E(DIHE)=2270.705 E(IMPR)=140.072 E(VDW )=1267.119 E(ELEC)=-20604.524 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=26.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.820 E(kin)=12.536 temperature=0.881 | | Etotal =17.779 grad(E)=0.185 E(BOND)=14.011 E(ANGL)=10.483 | | E(DIHE)=4.586 E(IMPR)=4.054 E(VDW )=19.377 E(ELEC)=39.243 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13944.515 E(kin)=1448.960 temperature=101.844 | | Etotal =-15393.475 grad(E)=16.360 E(BOND)=897.069 E(ANGL)=554.352 | | E(DIHE)=2267.880 E(IMPR)=145.034 E(VDW )=1236.197 E(ELEC)=-20525.343 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=25.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.666 E(kin)=27.928 temperature=1.963 | | Etotal =103.002 grad(E)=0.390 E(BOND)=17.567 E(ANGL)=26.130 | | E(DIHE)=5.068 E(IMPR)=6.492 E(VDW )=34.656 E(ELEC)=98.951 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=2.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14074.754 E(kin)=1423.825 temperature=100.077 | | Etotal =-15498.579 grad(E)=16.101 E(BOND)=864.695 E(ANGL)=544.404 | | E(DIHE)=2257.779 E(IMPR)=142.283 E(VDW )=1255.475 E(ELEC)=-20593.067 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=24.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14063.240 E(kin)=1425.041 temperature=100.162 | | Etotal =-15488.282 grad(E)=16.030 E(BOND)=884.597 E(ANGL)=538.597 | | E(DIHE)=2266.794 E(IMPR)=144.712 E(VDW )=1276.447 E(ELEC)=-20630.762 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=24.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.464 E(kin)=10.124 temperature=0.712 | | Etotal =13.474 grad(E)=0.152 E(BOND)=14.831 E(ANGL)=8.221 | | E(DIHE)=4.410 E(IMPR)=4.926 E(VDW )=10.138 E(ELEC)=17.492 | | E(HARM)=0.000 E(CDIH)=1.630 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 150 steps ----------------------------- | E(kin)+E(total)=-13984.090 E(kin)=1440.987 temperature=101.283 | | Etotal =-15425.077 grad(E)=16.250 E(BOND)=892.911 E(ANGL)=549.100 | | E(DIHE)=2267.518 E(IMPR)=144.927 E(VDW )=1249.614 E(ELEC)=-20560.482 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=25.223 | | 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)=116.264 E(kin)=26.101 temperature=1.835 | | Etotal =95.556 grad(E)=0.365 E(BOND)=17.709 E(ANGL)=23.084 | | E(DIHE)=4.885 E(IMPR)=6.017 E(VDW )=34.568 E(ELEC)=95.389 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14048.947 E(kin)=1403.528 temperature=98.650 | | Etotal =-15452.475 grad(E)=16.273 E(BOND)=894.284 E(ANGL)=565.695 | | E(DIHE)=2264.829 E(IMPR)=152.628 E(VDW )=1255.755 E(ELEC)=-20615.928 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=24.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14048.789 E(kin)=1419.092 temperature=99.744 | | Etotal =-15467.880 grad(E)=16.065 E(BOND)=887.677 E(ANGL)=556.804 | | E(DIHE)=2257.281 E(IMPR)=140.102 E(VDW )=1233.855 E(ELEC)=-20575.545 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=25.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.837 E(kin)=11.318 temperature=0.796 | | Etotal =13.658 grad(E)=0.180 E(BOND)=13.270 E(ANGL)=10.234 | | E(DIHE)=3.957 E(IMPR)=7.031 E(VDW )=12.404 E(ELEC)=28.995 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=2.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14000.265 E(kin)=1435.513 temperature=100.899 | | Etotal =-15435.778 grad(E)=16.204 E(BOND)=891.603 E(ANGL)=551.026 | | E(DIHE)=2264.959 E(IMPR)=143.721 E(VDW )=1245.674 E(ELEC)=-20564.248 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=25.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.710 E(kin)=25.157 temperature=1.768 | | Etotal =85.078 grad(E)=0.338 E(BOND)=16.863 E(ANGL)=20.904 | | E(DIHE)=6.439 E(IMPR)=6.624 E(VDW )=31.325 E(ELEC)=84.125 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=2.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.00279 -0.01225 -0.00941 ang. mom. [amu A/ps] : -46525.83165 77753.46780 -18812.20275 kin. ener. [Kcal/mol] : 0.07021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-14384.098 E(kin)=1068.377 temperature=75.093 | | Etotal =-15452.475 grad(E)=16.273 E(BOND)=894.284 E(ANGL)=565.695 | | E(DIHE)=2264.829 E(IMPR)=152.628 E(VDW )=1255.755 E(ELEC)=-20615.928 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=24.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14772.822 E(kin)=1089.328 temperature=76.566 | | Etotal =-15862.150 grad(E)=14.031 E(BOND)=795.739 E(ANGL)=466.095 | | E(DIHE)=2259.132 E(IMPR)=126.530 E(VDW )=1309.080 E(ELEC)=-20847.477 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=23.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14630.435 E(kin)=1114.352 temperature=78.325 | | Etotal =-15744.787 grad(E)=14.590 E(BOND)=818.833 E(ANGL)=493.116 | | E(DIHE)=2261.848 E(IMPR)=129.104 E(VDW )=1254.062 E(ELEC)=-20733.335 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=25.331 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.238 E(kin)=28.315 temperature=1.990 | | Etotal =98.900 grad(E)=0.455 E(BOND)=19.224 E(ANGL)=22.826 | | E(DIHE)=2.855 E(IMPR)=8.532 E(VDW )=26.890 E(ELEC)=77.552 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=1.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14844.931 E(kin)=1061.908 temperature=74.639 | | Etotal =-15906.839 grad(E)=13.798 E(BOND)=819.113 E(ANGL)=464.752 | | E(DIHE)=2253.411 E(IMPR)=118.472 E(VDW )=1369.282 E(ELEC)=-20958.558 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=21.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14813.579 E(kin)=1075.160 temperature=75.570 | | Etotal =-15888.739 grad(E)=14.037 E(BOND)=802.667 E(ANGL)=466.703 | | E(DIHE)=2256.944 E(IMPR)=126.978 E(VDW )=1331.684 E(ELEC)=-20903.830 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=24.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.492 E(kin)=12.800 temperature=0.900 | | Etotal =20.321 grad(E)=0.204 E(BOND)=11.402 E(ANGL)=9.206 | | E(DIHE)=3.136 E(IMPR)=5.003 E(VDW )=18.259 E(ELEC)=32.222 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=2.315 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14722.007 E(kin)=1094.756 temperature=76.948 | | Etotal =-15816.763 grad(E)=14.314 E(BOND)=810.750 E(ANGL)=479.910 | | E(DIHE)=2259.396 E(IMPR)=128.041 E(VDW )=1292.873 E(ELEC)=-20818.583 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=24.800 | | 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)=125.161 E(kin)=29.441 temperature=2.069 | | Etotal =101.379 grad(E)=0.448 E(BOND)=17.751 E(ANGL)=21.847 | | E(DIHE)=3.874 E(IMPR)=7.074 E(VDW )=45.106 E(ELEC)=103.891 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=2.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14838.858 E(kin)=1083.951 temperature=76.188 | | Etotal =-15922.809 grad(E)=13.734 E(BOND)=797.170 E(ANGL)=450.701 | | E(DIHE)=2261.164 E(IMPR)=122.537 E(VDW )=1335.919 E(ELEC)=-20922.627 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=26.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14844.670 E(kin)=1066.817 temperature=74.984 | | Etotal =-15911.487 grad(E)=13.938 E(BOND)=798.785 E(ANGL)=464.614 | | E(DIHE)=2259.185 E(IMPR)=123.804 E(VDW )=1340.851 E(ELEC)=-20929.678 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=25.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.284 E(kin)=10.706 temperature=0.753 | | Etotal =11.208 grad(E)=0.200 E(BOND)=9.935 E(ANGL)=9.031 | | E(DIHE)=3.403 E(IMPR)=3.654 E(VDW )=16.133 E(ELEC)=21.839 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14762.894 E(kin)=1085.443 temperature=76.293 | | Etotal =-15848.338 grad(E)=14.188 E(BOND)=806.762 E(ANGL)=474.811 | | E(DIHE)=2259.326 E(IMPR)=126.628 E(VDW )=1308.865 E(ELEC)=-20855.614 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=25.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.434 E(kin)=28.099 temperature=1.975 | | Etotal =94.274 grad(E)=0.423 E(BOND)=16.577 E(ANGL)=19.934 | | E(DIHE)=3.725 E(IMPR)=6.465 E(VDW )=44.211 E(ELEC)=100.485 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=1.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14807.395 E(kin)=1053.946 temperature=74.079 | | Etotal =-15861.341 grad(E)=14.245 E(BOND)=802.501 E(ANGL)=493.119 | | E(DIHE)=2268.151 E(IMPR)=129.763 E(VDW )=1308.622 E(ELEC)=-20891.060 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=23.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14821.698 E(kin)=1062.847 temperature=74.705 | | Etotal =-15884.545 grad(E)=14.013 E(BOND)=799.589 E(ANGL)=468.101 | | E(DIHE)=2265.626 E(IMPR)=123.932 E(VDW )=1319.276 E(ELEC)=-20893.197 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=26.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.325 E(kin)=8.793 temperature=0.618 | | Etotal =14.326 grad(E)=0.151 E(BOND)=9.245 E(ANGL)=9.611 | | E(DIHE)=3.030 E(IMPR)=3.834 E(VDW )=8.654 E(ELEC)=15.326 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.647 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14777.595 E(kin)=1079.794 temperature=75.896 | | Etotal =-15857.389 grad(E)=14.145 E(BOND)=804.969 E(ANGL)=473.134 | | E(DIHE)=2260.901 E(IMPR)=125.954 E(VDW )=1311.468 E(ELEC)=-20865.010 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=25.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.021 E(kin)=26.594 temperature=1.869 | | Etotal =83.443 grad(E)=0.381 E(BOND)=15.398 E(ANGL)=18.154 | | E(DIHE)=4.488 E(IMPR)=6.032 E(VDW )=38.795 E(ELEC)=88.862 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=1.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : -0.00821 0.00530 0.00145 ang. mom. [amu A/ps] : 24912.14140 6495.58500-102213.86176 kin. ener. [Kcal/mol] : 0.02781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-15157.914 E(kin)=703.427 temperature=49.442 | | Etotal =-15861.341 grad(E)=14.245 E(BOND)=802.501 E(ANGL)=493.119 | | E(DIHE)=2268.151 E(IMPR)=129.763 E(VDW )=1308.622 E(ELEC)=-20891.060 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=23.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15558.027 E(kin)=727.847 temperature=51.158 | | Etotal =-16285.873 grad(E)=11.479 E(BOND)=710.485 E(ANGL)=384.393 | | E(DIHE)=2260.051 E(IMPR)=104.907 E(VDW )=1372.263 E(ELEC)=-21145.740 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=24.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15411.263 E(kin)=760.263 temperature=53.437 | | Etotal =-16171.525 grad(E)=11.979 E(BOND)=727.878 E(ANGL)=404.496 | | E(DIHE)=2262.435 E(IMPR)=110.394 E(VDW )=1312.606 E(ELEC)=-21018.719 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=24.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.255 E(kin)=28.432 temperature=1.998 | | Etotal =101.213 grad(E)=0.593 E(BOND)=17.391 E(ANGL)=21.826 | | E(DIHE)=2.820 E(IMPR)=5.235 E(VDW )=25.378 E(ELEC)=80.140 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=1.110 | | 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 637290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15597.811 E(kin)=717.897 temperature=50.459 | | Etotal =-16315.707 grad(E)=11.085 E(BOND)=728.013 E(ANGL)=369.898 | | E(DIHE)=2251.102 E(IMPR)=101.458 E(VDW )=1431.950 E(ELEC)=-21226.002 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=24.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15587.342 E(kin)=715.714 temperature=50.306 | | Etotal =-16303.056 grad(E)=11.324 E(BOND)=714.120 E(ANGL)=382.081 | | E(DIHE)=2255.620 E(IMPR)=105.767 E(VDW )=1405.125 E(ELEC)=-21195.287 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=24.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.134 E(kin)=10.734 temperature=0.754 | | Etotal =14.026 grad(E)=0.277 E(BOND)=10.897 E(ANGL)=9.654 | | E(DIHE)=2.741 E(IMPR)=3.972 E(VDW )=19.923 E(ELEC)=27.060 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=1.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15499.302 E(kin)=737.988 temperature=51.871 | | Etotal =-16237.291 grad(E)=11.651 E(BOND)=720.999 E(ANGL)=393.288 | | E(DIHE)=2259.028 E(IMPR)=108.080 E(VDW )=1358.866 E(ELEC)=-21107.003 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=24.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.684 E(kin)=30.951 temperature=2.175 | | Etotal =97.701 grad(E)=0.567 E(BOND)=16.060 E(ANGL)=20.258 | | E(DIHE)=4.398 E(IMPR)=5.191 E(VDW )=51.579 E(ELEC)=106.637 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=1.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15603.708 E(kin)=719.094 temperature=50.543 | | Etotal =-16322.802 grad(E)=11.039 E(BOND)=708.699 E(ANGL)=366.609 | | E(DIHE)=2257.104 E(IMPR)=106.465 E(VDW )=1358.382 E(ELEC)=-21150.361 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=24.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15605.022 E(kin)=712.166 temperature=50.056 | | Etotal =-16317.188 grad(E)=11.252 E(BOND)=712.017 E(ANGL)=381.557 | | E(DIHE)=2253.759 E(IMPR)=105.947 E(VDW )=1391.911 E(ELEC)=-21190.577 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=23.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.775 E(kin)=9.447 temperature=0.664 | | Etotal =9.355 grad(E)=0.221 E(BOND)=10.927 E(ANGL)=7.454 | | E(DIHE)=2.513 E(IMPR)=2.634 E(VDW )=19.021 E(ELEC)=24.919 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=0.707 | | 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)=-15534.542 E(kin)=729.381 temperature=51.266 | | Etotal =-16263.923 grad(E)=11.518 E(BOND)=718.005 E(ANGL)=389.378 | | E(DIHE)=2257.272 E(IMPR)=107.369 E(VDW )=1369.881 E(ELEC)=-21134.861 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=24.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.627 E(kin)=28.575 temperature=2.008 | | Etotal =88.382 grad(E)=0.516 E(BOND)=15.155 E(ANGL)=17.964 | | E(DIHE)=4.601 E(IMPR)=4.614 E(VDW )=46.226 E(ELEC)=96.644 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=1.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15571.109 E(kin)=702.720 temperature=49.392 | | Etotal =-16273.830 grad(E)=11.602 E(BOND)=729.611 E(ANGL)=393.740 | | E(DIHE)=2254.488 E(IMPR)=111.709 E(VDW )=1374.671 E(ELEC)=-21167.304 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=23.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15588.466 E(kin)=707.329 temperature=49.716 | | Etotal =-16295.795 grad(E)=11.313 E(BOND)=710.973 E(ANGL)=383.824 | | E(DIHE)=2257.355 E(IMPR)=103.939 E(VDW )=1360.875 E(ELEC)=-21140.739 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=23.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.083 E(kin)=6.300 temperature=0.443 | | Etotal =11.374 grad(E)=0.153 E(BOND)=8.579 E(ANGL)=8.478 | | E(DIHE)=1.787 E(IMPR)=3.254 E(VDW )=6.876 E(ELEC)=11.125 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=0.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15548.023 E(kin)=723.868 temperature=50.879 | | Etotal =-16271.891 grad(E)=11.467 E(BOND)=716.247 E(ANGL)=387.990 | | E(DIHE)=2257.292 E(IMPR)=106.512 E(VDW )=1367.629 E(ELEC)=-21136.331 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=24.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.396 E(kin)=26.712 temperature=1.878 | | Etotal =77.983 grad(E)=0.462 E(BOND)=14.140 E(ANGL)=16.303 | | E(DIHE)=4.084 E(IMPR)=4.563 E(VDW )=40.369 E(ELEC)=83.919 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=1.278 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 velocity [A/ps] : 0.00290 0.00105 -0.01341 ang. mom. [amu A/ps] : -13678.15072 3750.52963 16140.51364 kin. ener. [Kcal/mol] : 0.05400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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)=-15911.405 E(kin)=362.425 temperature=25.474 | | Etotal =-16273.830 grad(E)=11.602 E(BOND)=729.611 E(ANGL)=393.740 | | E(DIHE)=2254.488 E(IMPR)=111.709 E(VDW )=1374.671 E(ELEC)=-21167.304 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=23.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16307.064 E(kin)=372.392 temperature=26.175 | | Etotal =-16679.457 grad(E)=8.087 E(BOND)=634.878 E(ANGL)=302.864 | | E(DIHE)=2250.638 E(IMPR)=84.016 E(VDW )=1405.111 E(ELEC)=-21383.272 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=22.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16165.849 E(kin)=403.827 temperature=28.384 | | Etotal =-16569.676 grad(E)=8.767 E(BOND)=641.781 E(ANGL)=320.602 | | E(DIHE)=2252.162 E(IMPR)=87.208 E(VDW )=1368.030 E(ELEC)=-21266.022 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=22.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.457 E(kin)=27.294 temperature=1.918 | | Etotal =95.601 grad(E)=0.737 E(BOND)=17.395 E(ANGL)=19.996 | | E(DIHE)=1.383 E(IMPR)=5.722 E(VDW )=15.333 E(ELEC)=66.033 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=0.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16365.049 E(kin)=358.545 temperature=25.201 | | Etotal =-16723.594 grad(E)=7.635 E(BOND)=639.565 E(ANGL)=292.752 | | E(DIHE)=2247.162 E(IMPR)=79.742 E(VDW )=1493.655 E(ELEC)=-21503.935 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=23.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16340.223 E(kin)=362.288 temperature=25.464 | | Etotal =-16702.512 grad(E)=7.871 E(BOND)=628.566 E(ANGL)=300.704 | | E(DIHE)=2249.140 E(IMPR)=85.606 E(VDW )=1458.545 E(ELEC)=-21451.228 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=22.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.390 E(kin)=6.058 temperature=0.426 | | Etotal =15.364 grad(E)=0.223 E(BOND)=9.189 E(ANGL)=5.233 | | E(DIHE)=1.430 E(IMPR)=2.074 E(VDW )=22.587 E(ELEC)=36.053 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16253.036 E(kin)=383.058 temperature=26.924 | | Etotal =-16636.094 grad(E)=8.319 E(BOND)=635.173 E(ANGL)=310.653 | | E(DIHE)=2250.651 E(IMPR)=86.407 E(VDW )=1413.287 E(ELEC)=-21358.625 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=22.430 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.392 E(kin)=28.674 temperature=2.015 | | Etotal =95.389 grad(E)=0.705 E(BOND)=15.400 E(ANGL)=17.680 | | E(DIHE)=2.065 E(IMPR)=4.377 E(VDW )=49.202 E(ELEC)=106.796 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=0.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16363.890 E(kin)=363.699 temperature=25.563 | | Etotal =-16727.590 grad(E)=7.661 E(BOND)=624.501 E(ANGL)=289.075 | | E(DIHE)=2255.596 E(IMPR)=85.779 E(VDW )=1451.868 E(ELEC)=-21459.433 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=22.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16365.506 E(kin)=355.707 temperature=25.002 | | Etotal =-16721.213 grad(E)=7.749 E(BOND)=625.837 E(ANGL)=295.626 | | E(DIHE)=2251.705 E(IMPR)=84.275 E(VDW )=1471.160 E(ELEC)=-21477.910 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=23.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.219 E(kin)=4.523 temperature=0.318 | | Etotal =4.895 grad(E)=0.136 E(BOND)=6.976 E(ANGL)=3.821 | | E(DIHE)=2.583 E(IMPR)=2.072 E(VDW )=16.964 E(ELEC)=18.071 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=0.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16290.526 E(kin)=373.941 temperature=26.283 | | Etotal =-16664.467 grad(E)=8.129 E(BOND)=632.061 E(ANGL)=305.644 | | E(DIHE)=2251.002 E(IMPR)=85.696 E(VDW )=1432.578 E(ELEC)=-21398.386 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=22.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.413 E(kin)=26.855 temperature=1.888 | | Etotal =87.659 grad(E)=0.640 E(BOND)=13.918 E(ANGL)=16.231 | | E(DIHE)=2.305 E(IMPR)=3.901 E(VDW )=49.539 E(ELEC)=104.280 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=1.144 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16335.002 E(kin)=345.570 temperature=24.289 | | Etotal =-16680.572 grad(E)=8.078 E(BOND)=638.004 E(ANGL)=312.880 | | E(DIHE)=2252.613 E(IMPR)=87.174 E(VDW )=1391.123 E(ELEC)=-21389.485 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=22.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16352.260 E(kin)=351.791 temperature=24.727 | | Etotal =-16704.051 grad(E)=7.825 E(BOND)=624.525 E(ANGL)=301.136 | | E(DIHE)=2254.148 E(IMPR)=82.401 E(VDW )=1419.833 E(ELEC)=-21412.596 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=22.525 | | 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)=9.139 E(kin)=2.912 temperature=0.205 | | Etotal =10.475 grad(E)=0.100 E(BOND)=7.302 E(ANGL)=4.749 | | E(DIHE)=1.088 E(IMPR)=1.571 E(VDW )=14.455 E(ELEC)=22.420 | | E(HARM)=0.000 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=1.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16305.960 E(kin)=368.403 temperature=25.894 | | Etotal =-16674.363 grad(E)=8.053 E(BOND)=630.177 E(ANGL)=304.517 | | E(DIHE)=2251.789 E(IMPR)=84.873 E(VDW )=1429.392 E(ELEC)=-21401.939 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=22.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.059 E(kin)=25.199 temperature=1.771 | | Etotal =78.002 grad(E)=0.572 E(BOND)=13.010 E(ANGL)=14.389 | | E(DIHE)=2.477 E(IMPR)=3.750 E(VDW )=43.855 E(ELEC)=91.210 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.134 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.53570 -9.95118 -16.69740 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= 14319 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16680.572 grad(E)=8.078 E(BOND)=638.004 E(ANGL)=312.880 | | E(DIHE)=2252.613 E(IMPR)=87.174 E(VDW )=1391.123 E(ELEC)=-21389.485 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=22.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16688.489 grad(E)=7.759 E(BOND)=634.312 E(ANGL)=309.522 | | E(DIHE)=2252.612 E(IMPR)=86.216 E(VDW )=1391.046 E(ELEC)=-21389.301 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=22.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16745.252 grad(E)=5.330 E(BOND)=605.918 E(ANGL)=285.324 | | E(DIHE)=2252.646 E(IMPR)=81.068 E(VDW )=1390.448 E(ELEC)=-21387.652 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=22.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16781.900 grad(E)=5.498 E(BOND)=577.842 E(ANGL)=269.088 | | E(DIHE)=2252.868 E(IMPR)=86.446 E(VDW )=1389.816 E(ELEC)=-21384.898 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=22.449 | | E(COUP)=0.000 E(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 =-16791.897 grad(E)=8.051 E(BOND)=557.348 E(ANGL)=266.353 | | E(DIHE)=2253.911 E(IMPR)=97.468 E(VDW )=1389.023 E(ELEC)=-21382.650 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=22.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16808.166 grad(E)=3.801 E(BOND)=563.250 E(ANGL)=265.921 | | E(DIHE)=2253.403 E(IMPR)=76.831 E(VDW )=1389.303 E(ELEC)=-21383.640 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=22.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16828.598 grad(E)=2.615 E(BOND)=552.730 E(ANGL)=259.829 | | E(DIHE)=2253.631 E(IMPR)=73.584 E(VDW )=1388.814 E(ELEC)=-21383.716 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=22.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16841.885 grad(E)=2.876 E(BOND)=545.685 E(ANGL)=254.200 | | E(DIHE)=2254.115 E(IMPR)=73.556 E(VDW )=1388.214 E(ELEC)=-21383.848 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=22.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16843.889 grad(E)=5.476 E(BOND)=541.759 E(ANGL)=250.523 | | E(DIHE)=2253.505 E(IMPR)=83.803 E(VDW )=1386.698 E(ELEC)=-21386.204 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=22.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-16852.061 grad(E)=2.552 E(BOND)=542.453 E(ANGL)=251.446 | | E(DIHE)=2253.762 E(IMPR)=71.909 E(VDW )=1387.366 E(ELEC)=-21385.090 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=22.153 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16863.989 grad(E)=1.875 E(BOND)=538.736 E(ANGL)=248.831 | | E(DIHE)=2253.390 E(IMPR)=70.354 E(VDW )=1386.097 E(ELEC)=-21387.488 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=22.074 | | 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= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-16867.729 grad(E)=2.739 E(BOND)=537.695 E(ANGL)=247.830 | | E(DIHE)=2253.073 E(IMPR)=72.317 E(VDW )=1384.994 E(ELEC)=-21389.774 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=22.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16878.879 grad(E)=3.787 E(BOND)=537.106 E(ANGL)=244.597 | | E(DIHE)=2252.822 E(IMPR)=74.692 E(VDW )=1382.546 E(ELEC)=-21396.627 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=21.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-16879.889 grad(E)=2.876 E(BOND)=536.542 E(ANGL)=244.853 | | E(DIHE)=2252.858 E(IMPR)=71.913 E(VDW )=1383.034 E(ELEC)=-21395.100 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=21.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16888.468 grad(E)=3.255 E(BOND)=537.925 E(ANGL)=242.556 | | E(DIHE)=2252.704 E(IMPR)=73.432 E(VDW )=1381.361 E(ELEC)=-21402.240 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=21.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16889.284 grad(E)=2.428 E(BOND)=537.108 E(ANGL)=242.732 | | E(DIHE)=2252.728 E(IMPR)=71.243 E(VDW )=1381.696 E(ELEC)=-21400.621 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=21.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16899.419 grad(E)=1.766 E(BOND)=537.575 E(ANGL)=240.734 | | E(DIHE)=2252.398 E(IMPR)=69.349 E(VDW )=1380.939 E(ELEC)=-21406.107 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=21.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16903.047 grad(E)=2.571 E(BOND)=539.984 E(ANGL)=239.925 | | E(DIHE)=2252.110 E(IMPR)=70.861 E(VDW )=1380.354 E(ELEC)=-21411.866 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=21.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16915.228 grad(E)=3.240 E(BOND)=541.869 E(ANGL)=238.467 | | E(DIHE)=2251.858 E(IMPR)=72.645 E(VDW )=1379.279 E(ELEC)=-21424.868 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=21.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16915.391 grad(E)=2.894 E(BOND)=541.387 E(ANGL)=238.363 | | E(DIHE)=2251.879 E(IMPR)=71.646 E(VDW )=1379.345 E(ELEC)=-21423.533 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=21.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16924.842 grad(E)=2.813 E(BOND)=543.880 E(ANGL)=238.930 | | E(DIHE)=2251.878 E(IMPR)=71.537 E(VDW )=1379.084 E(ELEC)=-21435.671 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=21.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16925.391 grad(E)=2.212 E(BOND)=542.903 E(ANGL)=238.529 | | E(DIHE)=2251.868 E(IMPR)=70.103 E(VDW )=1379.068 E(ELEC)=-21433.373 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=21.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16933.909 grad(E)=1.330 E(BOND)=542.653 E(ANGL)=237.390 | | E(DIHE)=2251.688 E(IMPR)=68.612 E(VDW )=1379.352 E(ELEC)=-21439.035 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=21.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16936.169 grad(E)=1.590 E(BOND)=544.322 E(ANGL)=237.322 | | E(DIHE)=2251.558 E(IMPR)=69.249 E(VDW )=1379.768 E(ELEC)=-21443.804 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=21.883 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16941.844 grad(E)=1.933 E(BOND)=543.820 E(ANGL)=236.520 | | E(DIHE)=2251.443 E(IMPR)=69.185 E(VDW )=1380.141 E(ELEC)=-21448.376 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=21.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16941.846 grad(E)=1.970 E(BOND)=543.838 E(ANGL)=236.520 | | E(DIHE)=2251.441 E(IMPR)=69.243 E(VDW )=1380.150 E(ELEC)=-21448.462 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=21.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16946.336 grad(E)=2.419 E(BOND)=543.311 E(ANGL)=236.265 | | E(DIHE)=2251.552 E(IMPR)=69.584 E(VDW )=1380.651 E(ELEC)=-21453.194 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.541 grad(E)=1.972 E(BOND)=543.253 E(ANGL)=236.215 | | E(DIHE)=2251.531 E(IMPR)=68.811 E(VDW )=1380.545 E(ELEC)=-21452.377 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=21.940 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16953.280 grad(E)=1.354 E(BOND)=541.626 E(ANGL)=235.875 | | E(DIHE)=2251.745 E(IMPR)=67.427 E(VDW )=1380.977 E(ELEC)=-21456.517 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=21.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16954.856 grad(E)=1.853 E(BOND)=541.316 E(ANGL)=236.344 | | E(DIHE)=2251.953 E(IMPR)=68.090 E(VDW )=1381.444 E(ELEC)=-21459.697 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=22.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16960.413 grad(E)=2.213 E(BOND)=539.726 E(ANGL)=236.150 | | E(DIHE)=2251.995 E(IMPR)=69.222 E(VDW )=1382.395 E(ELEC)=-21465.638 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=22.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16960.761 grad(E)=1.744 E(BOND)=539.698 E(ANGL)=236.009 | | E(DIHE)=2251.978 E(IMPR)=68.143 E(VDW )=1382.168 E(ELEC)=-21464.480 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=22.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16965.000 grad(E)=1.725 E(BOND)=539.328 E(ANGL)=235.008 | | E(DIHE)=2251.968 E(IMPR)=68.227 E(VDW )=1382.890 E(ELEC)=-21468.066 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=22.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16965.158 grad(E)=1.424 E(BOND)=539.179 E(ANGL)=235.061 | | E(DIHE)=2251.963 E(IMPR)=67.727 E(VDW )=1382.756 E(ELEC)=-21467.497 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=22.104 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16968.977 grad(E)=1.174 E(BOND)=538.595 E(ANGL)=233.828 | | E(DIHE)=2251.995 E(IMPR)=67.242 E(VDW )=1383.125 E(ELEC)=-21469.353 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=22.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16969.359 grad(E)=1.565 E(BOND)=538.614 E(ANGL)=233.491 | | E(DIHE)=2252.018 E(IMPR)=67.782 E(VDW )=1383.314 E(ELEC)=-21470.150 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=22.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16973.631 grad(E)=1.781 E(BOND)=538.699 E(ANGL)=232.539 | | E(DIHE)=2251.775 E(IMPR)=68.091 E(VDW )=1383.844 E(ELEC)=-21474.131 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=22.016 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16973.633 grad(E)=1.812 E(BOND)=538.714 E(ANGL)=232.533 | | E(DIHE)=2251.771 E(IMPR)=68.143 E(VDW )=1383.855 E(ELEC)=-21474.200 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=22.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16978.889 grad(E)=1.220 E(BOND)=539.485 E(ANGL)=232.322 | | E(DIHE)=2251.649 E(IMPR)=66.885 E(VDW )=1384.574 E(ELEC)=-21479.372 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=21.958 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16979.183 grad(E)=1.489 E(BOND)=540.035 E(ANGL)=232.471 | | E(DIHE)=2251.627 E(IMPR)=67.180 E(VDW )=1384.834 E(ELEC)=-21480.910 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=21.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.945 grad(E)=1.758 E(BOND)=541.090 E(ANGL)=232.125 | | E(DIHE)=2251.709 E(IMPR)=67.210 E(VDW )=1385.735 E(ELEC)=-21486.430 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=21.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16982.945 grad(E)=1.765 E(BOND)=541.097 E(ANGL)=232.125 | | E(DIHE)=2251.709 E(IMPR)=67.220 E(VDW )=1385.739 E(ELEC)=-21486.452 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=21.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16986.968 grad(E)=1.282 E(BOND)=542.625 E(ANGL)=232.075 | | E(DIHE)=2251.715 E(IMPR)=66.374 E(VDW )=1386.831 E(ELEC)=-21492.267 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=22.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16986.987 grad(E)=1.370 E(BOND)=542.808 E(ANGL)=232.113 | | E(DIHE)=2251.717 E(IMPR)=66.466 E(VDW )=1386.920 E(ELEC)=-21492.697 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=22.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16990.187 grad(E)=1.159 E(BOND)=542.885 E(ANGL)=231.541 | | E(DIHE)=2251.736 E(IMPR)=66.136 E(VDW )=1387.642 E(ELEC)=-21495.826 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=22.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16990.533 grad(E)=1.566 E(BOND)=543.192 E(ANGL)=231.428 | | E(DIHE)=2251.752 E(IMPR)=66.628 E(VDW )=1388.001 E(ELEC)=-21497.243 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=22.058 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.914 grad(E)=1.320 E(BOND)=543.489 E(ANGL)=230.953 | | E(DIHE)=2251.851 E(IMPR)=66.077 E(VDW )=1389.299 E(ELEC)=-21501.280 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=22.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16993.921 grad(E)=1.259 E(BOND)=543.435 E(ANGL)=230.946 | | E(DIHE)=2251.845 E(IMPR)=66.020 E(VDW )=1389.237 E(ELEC)=-21501.101 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=22.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.778 grad(E)=0.947 E(BOND)=543.469 E(ANGL)=230.671 | | E(DIHE)=2251.918 E(IMPR)=65.625 E(VDW )=1390.212 E(ELEC)=-21504.273 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=22.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16997.084 grad(E)=1.249 E(BOND)=543.721 E(ANGL)=230.702 | | E(DIHE)=2251.958 E(IMPR)=65.992 E(VDW )=1390.678 E(ELEC)=-21505.700 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=22.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17000.072 grad(E)=1.363 E(BOND)=544.104 E(ANGL)=230.996 | | E(DIHE)=2251.830 E(IMPR)=65.910 E(VDW )=1392.400 E(ELEC)=-21510.828 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=21.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17000.078 grad(E)=1.307 E(BOND)=544.058 E(ANGL)=230.964 | | E(DIHE)=2251.834 E(IMPR)=65.841 E(VDW )=1392.326 E(ELEC)=-21510.618 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=21.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.128 grad(E)=1.334 E(BOND)=543.624 E(ANGL)=231.097 | | E(DIHE)=2251.461 E(IMPR)=65.958 E(VDW )=1394.246 E(ELEC)=-21515.079 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17003.129 grad(E)=1.359 E(BOND)=543.627 E(ANGL)=231.108 | | E(DIHE)=2251.455 E(IMPR)=65.995 E(VDW )=1394.284 E(ELEC)=-21515.163 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.036 grad(E)=1.394 E(BOND)=542.572 E(ANGL)=231.225 | | E(DIHE)=2250.935 E(IMPR)=65.914 E(VDW )=1396.499 E(ELEC)=-21518.819 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=21.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17006.042 grad(E)=1.329 E(BOND)=542.588 E(ANGL)=231.199 | | E(DIHE)=2250.957 E(IMPR)=65.839 E(VDW )=1396.396 E(ELEC)=-21518.654 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=21.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.662 grad(E)=1.631 E(BOND)=541.656 E(ANGL)=231.135 | | E(DIHE)=2250.588 E(IMPR)=66.490 E(VDW )=1398.623 E(ELEC)=-21521.751 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=21.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17008.008 grad(E)=1.080 E(BOND)=541.799 E(ANGL)=231.070 | | E(DIHE)=2250.692 E(IMPR)=65.715 E(VDW )=1397.949 E(ELEC)=-21520.837 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.948 grad(E)=0.717 E(BOND)=541.240 E(ANGL)=230.774 | | E(DIHE)=2250.608 E(IMPR)=65.575 E(VDW )=1398.964 E(ELEC)=-21522.633 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=21.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.574 grad(E)=0.947 E(BOND)=541.130 E(ANGL)=230.749 | | E(DIHE)=2250.534 E(IMPR)=65.944 E(VDW )=1399.988 E(ELEC)=-21524.382 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=21.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17012.348 grad(E)=1.330 E(BOND)=541.299 E(ANGL)=230.940 | | E(DIHE)=2250.423 E(IMPR)=66.296 E(VDW )=1401.469 E(ELEC)=-21528.193 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=21.904 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17012.366 grad(E)=1.206 E(BOND)=541.248 E(ANGL)=230.898 | | E(DIHE)=2250.432 E(IMPR)=66.154 E(VDW )=1401.332 E(ELEC)=-21527.848 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=21.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.341 grad(E)=0.912 E(BOND)=541.769 E(ANGL)=230.956 | | E(DIHE)=2250.414 E(IMPR)=65.836 E(VDW )=1402.743 E(ELEC)=-21531.499 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=21.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.362 grad(E)=1.006 E(BOND)=541.875 E(ANGL)=230.993 | | E(DIHE)=2250.413 E(IMPR)=65.920 E(VDW )=1402.908 E(ELEC)=-21531.916 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=21.851 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.471 grad(E)=0.722 E(BOND)=541.833 E(ANGL)=230.328 | | E(DIHE)=2250.522 E(IMPR)=65.644 E(VDW )=1404.205 E(ELEC)=-21534.444 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=21.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.243 grad(E)=1.037 E(BOND)=542.248 E(ANGL)=229.956 | | E(DIHE)=2250.658 E(IMPR)=65.940 E(VDW )=1405.648 E(ELEC)=-21537.151 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=21.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-17018.021 grad(E)=2.071 E(BOND)=543.127 E(ANGL)=229.171 | | E(DIHE)=2251.012 E(IMPR)=67.270 E(VDW )=1408.599 E(ELEC)=-21542.599 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=21.689 | | 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= 68 ------ stepsize= -0.0002 ----------------------- | Etotal =-17018.908 grad(E)=1.115 E(BOND)=542.536 E(ANGL)=229.359 | | E(DIHE)=2250.853 E(IMPR)=65.901 E(VDW )=1407.328 E(ELEC)=-21540.304 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=21.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.577 grad(E)=0.989 E(BOND)=543.198 E(ANGL)=229.058 | | E(DIHE)=2250.981 E(IMPR)=65.732 E(VDW )=1409.068 E(ELEC)=-21543.951 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=21.671 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17020.577 grad(E)=0.992 E(BOND)=543.200 E(ANGL)=229.058 | | E(DIHE)=2250.981 E(IMPR)=65.734 E(VDW )=1409.073 E(ELEC)=-21543.961 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=21.671 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17022.135 grad(E)=0.873 E(BOND)=543.745 E(ANGL)=229.024 | | E(DIHE)=2250.906 E(IMPR)=65.697 E(VDW )=1410.475 E(ELEC)=-21547.245 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=21.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17022.186 grad(E)=1.041 E(BOND)=543.920 E(ANGL)=229.053 | | E(DIHE)=2250.893 E(IMPR)=65.869 E(VDW )=1410.784 E(ELEC)=-21547.954 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=21.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17023.948 grad(E)=0.851 E(BOND)=544.316 E(ANGL)=228.986 | | E(DIHE)=2250.741 E(IMPR)=65.958 E(VDW )=1412.573 E(ELEC)=-21551.696 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=21.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17023.964 grad(E)=0.934 E(BOND)=544.395 E(ANGL)=229.004 | | E(DIHE)=2250.727 E(IMPR)=66.066 E(VDW )=1412.764 E(ELEC)=-21552.087 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=21.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17025.735 grad(E)=0.705 E(BOND)=544.063 E(ANGL)=228.553 | | E(DIHE)=2250.744 E(IMPR)=65.996 E(VDW )=1414.397 E(ELEC)=-21554.622 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=21.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17025.841 grad(E)=0.878 E(BOND)=544.092 E(ANGL)=228.490 | | E(DIHE)=2250.759 E(IMPR)=66.183 E(VDW )=1414.920 E(ELEC)=-21555.411 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=21.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17027.281 grad(E)=1.174 E(BOND)=543.314 E(ANGL)=227.714 | | E(DIHE)=2250.716 E(IMPR)=66.385 E(VDW )=1416.969 E(ELEC)=-21557.553 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=21.616 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17027.307 grad(E)=1.030 E(BOND)=543.363 E(ANGL)=227.773 | | E(DIHE)=2250.720 E(IMPR)=66.247 E(VDW )=1416.721 E(ELEC)=-21557.300 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=21.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17028.848 grad(E)=0.788 E(BOND)=543.053 E(ANGL)=227.338 | | E(DIHE)=2250.484 E(IMPR)=66.127 E(VDW )=1418.574 E(ELEC)=-21559.668 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=21.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17028.852 grad(E)=0.828 E(BOND)=543.055 E(ANGL)=227.328 | | E(DIHE)=2250.473 E(IMPR)=66.163 E(VDW )=1418.675 E(ELEC)=-21559.794 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=21.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17030.169 grad(E)=0.711 E(BOND)=542.939 E(ANGL)=227.583 | | E(DIHE)=2250.327 E(IMPR)=66.017 E(VDW )=1419.867 E(ELEC)=-21562.177 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=21.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17030.315 grad(E)=0.967 E(BOND)=543.005 E(ANGL)=227.788 | | E(DIHE)=2250.262 E(IMPR)=66.182 E(VDW )=1420.429 E(ELEC)=-21563.276 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=21.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17031.171 grad(E)=1.185 E(BOND)=543.100 E(ANGL)=228.412 | | E(DIHE)=2250.220 E(IMPR)=66.311 E(VDW )=1422.227 E(ELEC)=-21566.753 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=21.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17031.349 grad(E)=0.786 E(BOND)=542.998 E(ANGL)=228.170 | | E(DIHE)=2250.230 E(IMPR)=65.990 E(VDW )=1421.692 E(ELEC)=-21565.734 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=21.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.386 grad(E)=0.599 E(BOND)=542.759 E(ANGL)=228.198 | | E(DIHE)=2250.220 E(IMPR)=65.817 E(VDW )=1422.546 E(ELEC)=-21567.207 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=21.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.776 grad(E)=0.911 E(BOND)=542.713 E(ANGL)=228.363 | | E(DIHE)=2250.217 E(IMPR)=65.980 E(VDW )=1423.502 E(ELEC)=-21568.818 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=21.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17033.699 grad(E)=1.169 E(BOND)=542.968 E(ANGL)=228.424 | | E(DIHE)=2250.009 E(IMPR)=66.115 E(VDW )=1425.358 E(ELEC)=-21571.895 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=21.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17033.831 grad(E)=0.831 E(BOND)=542.836 E(ANGL)=228.364 | | E(DIHE)=2250.061 E(IMPR)=65.831 E(VDW )=1424.866 E(ELEC)=-21571.095 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=21.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17035.065 grad(E)=0.608 E(BOND)=543.000 E(ANGL)=228.006 | | E(DIHE)=2249.847 E(IMPR)=65.879 E(VDW )=1425.983 E(ELEC)=-21573.189 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=21.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17035.299 grad(E)=0.848 E(BOND)=543.274 E(ANGL)=227.879 | | E(DIHE)=2249.711 E(IMPR)=66.186 E(VDW )=1426.742 E(ELEC)=-21574.577 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=21.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17036.223 grad(E)=1.166 E(BOND)=544.220 E(ANGL)=227.963 | | E(DIHE)=2249.499 E(IMPR)=66.544 E(VDW )=1428.759 E(ELEC)=-21578.844 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=22.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17036.370 grad(E)=0.819 E(BOND)=543.894 E(ANGL)=227.895 | | E(DIHE)=2249.554 E(IMPR)=66.178 E(VDW )=1428.204 E(ELEC)=-21577.690 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=22.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17037.614 grad(E)=0.586 E(BOND)=544.527 E(ANGL)=228.088 | | E(DIHE)=2249.503 E(IMPR)=65.944 E(VDW )=1429.560 E(ELEC)=-21580.852 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=22.061 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17037.696 grad(E)=0.730 E(BOND)=544.832 E(ANGL)=228.215 | | E(DIHE)=2249.489 E(IMPR)=66.017 E(VDW )=1430.016 E(ELEC)=-21581.894 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=22.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17038.742 grad(E)=0.904 E(BOND)=545.292 E(ANGL)=228.190 | | E(DIHE)=2249.452 E(IMPR)=66.100 E(VDW )=1431.355 E(ELEC)=-21584.743 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=22.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17038.742 grad(E)=0.897 E(BOND)=545.286 E(ANGL)=228.189 | | E(DIHE)=2249.452 E(IMPR)=66.094 E(VDW )=1431.343 E(ELEC)=-21584.720 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=22.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17039.667 grad(E)=0.891 E(BOND)=545.650 E(ANGL)=228.082 | | E(DIHE)=2249.432 E(IMPR)=66.113 E(VDW )=1432.622 E(ELEC)=-21587.172 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=22.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17039.679 grad(E)=0.792 E(BOND)=545.592 E(ANGL)=228.080 | | E(DIHE)=2249.434 E(IMPR)=66.039 E(VDW )=1432.486 E(ELEC)=-21586.916 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=22.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17040.746 grad(E)=0.540 E(BOND)=545.501 E(ANGL)=227.858 | | E(DIHE)=2249.450 E(IMPR)=65.858 E(VDW )=1433.396 E(ELEC)=-21588.421 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=22.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17041.034 grad(E)=0.738 E(BOND)=545.586 E(ANGL)=227.779 | | E(DIHE)=2249.474 E(IMPR)=66.014 E(VDW )=1434.193 E(ELEC)=-21589.702 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=22.106 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17042.293 grad(E)=0.740 E(BOND)=545.390 E(ANGL)=227.671 | | E(DIHE)=2249.549 E(IMPR)=65.979 E(VDW )=1435.840 E(ELEC)=-21592.325 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=22.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17042.300 grad(E)=0.794 E(BOND)=545.401 E(ANGL)=227.679 | | E(DIHE)=2249.555 E(IMPR)=66.018 E(VDW )=1435.967 E(ELEC)=-21592.523 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=22.098 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17042.785 grad(E)=1.284 E(BOND)=545.466 E(ANGL)=227.837 | | E(DIHE)=2249.384 E(IMPR)=66.644 E(VDW )=1437.770 E(ELEC)=-21595.476 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=22.063 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17043.083 grad(E)=0.734 E(BOND)=545.371 E(ANGL)=227.730 | | E(DIHE)=2249.446 E(IMPR)=66.056 E(VDW )=1437.074 E(ELEC)=-21594.352 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=22.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17044.029 grad(E)=0.502 E(BOND)=545.288 E(ANGL)=227.692 | | E(DIHE)=2249.341 E(IMPR)=65.991 E(VDW )=1438.040 E(ELEC)=-21595.969 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=22.047 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17044.229 grad(E)=0.681 E(BOND)=545.385 E(ANGL)=227.760 | | E(DIHE)=2249.269 E(IMPR)=66.143 E(VDW )=1438.743 E(ELEC)=-21597.121 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=22.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17044.986 grad(E)=0.927 E(BOND)=545.063 E(ANGL)=227.769 | | E(DIHE)=2249.162 E(IMPR)=66.486 E(VDW )=1440.191 E(ELEC)=-21599.243 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=21.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17045.029 grad(E)=0.742 E(BOND)=545.091 E(ANGL)=227.745 | | E(DIHE)=2249.181 E(IMPR)=66.296 E(VDW )=1439.915 E(ELEC)=-21598.845 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=22.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17045.981 grad(E)=0.600 E(BOND)=544.744 E(ANGL)=227.631 | | E(DIHE)=2249.095 E(IMPR)=66.230 E(VDW )=1441.241 E(ELEC)=-21600.476 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=21.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17046.017 grad(E)=0.719 E(BOND)=544.712 E(ANGL)=227.638 | | E(DIHE)=2249.076 E(IMPR)=66.311 E(VDW )=1441.556 E(ELEC)=-21600.856 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=21.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17046.871 grad(E)=0.863 E(BOND)=544.827 E(ANGL)=227.587 | | E(DIHE)=2248.969 E(IMPR)=66.404 E(VDW )=1443.295 E(ELEC)=-21603.430 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=21.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17046.876 grad(E)=0.799 E(BOND)=544.807 E(ANGL)=227.582 | | E(DIHE)=2248.977 E(IMPR)=66.353 E(VDW )=1443.167 E(ELEC)=-21603.244 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=21.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17047.741 grad(E)=0.735 E(BOND)=545.259 E(ANGL)=227.583 | | E(DIHE)=2248.903 E(IMPR)=66.336 E(VDW )=1444.843 E(ELEC)=-21606.106 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=21.902 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17047.741 grad(E)=0.741 E(BOND)=545.264 E(ANGL)=227.584 | | E(DIHE)=2248.902 E(IMPR)=66.340 E(VDW )=1444.857 E(ELEC)=-21606.129 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=21.902 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17048.676 grad(E)=0.534 E(BOND)=545.740 E(ANGL)=227.552 | | E(DIHE)=2248.879 E(IMPR)=66.181 E(VDW )=1446.287 E(ELEC)=-21608.759 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=21.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17048.743 grad(E)=0.672 E(BOND)=545.967 E(ANGL)=227.582 | | E(DIHE)=2248.874 E(IMPR)=66.269 E(VDW )=1446.791 E(ELEC)=-21609.673 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=21.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17049.667 grad(E)=0.674 E(BOND)=546.103 E(ANGL)=227.461 | | E(DIHE)=2248.884 E(IMPR)=66.330 E(VDW )=1448.386 E(ELEC)=-21612.299 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17049.683 grad(E)=0.769 E(BOND)=546.158 E(ANGL)=227.466 | | E(DIHE)=2248.886 E(IMPR)=66.399 E(VDW )=1448.630 E(ELEC)=-21612.695 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=21.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17050.466 grad(E)=0.748 E(BOND)=546.161 E(ANGL)=227.219 | | E(DIHE)=2248.946 E(IMPR)=66.514 E(VDW )=1450.514 E(ELEC)=-21615.314 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=21.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17050.489 grad(E)=0.630 E(BOND)=546.132 E(ANGL)=227.236 | | E(DIHE)=2248.936 E(IMPR)=66.416 E(VDW )=1450.241 E(ELEC)=-21614.940 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=21.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.271 grad(E)=0.489 E(BOND)=546.134 E(ANGL)=227.075 | | E(DIHE)=2248.830 E(IMPR)=66.462 E(VDW )=1451.378 E(ELEC)=-21616.622 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.487 grad(E)=0.728 E(BOND)=546.290 E(ANGL)=227.026 | | E(DIHE)=2248.742 E(IMPR)=66.692 E(VDW )=1452.377 E(ELEC)=-21618.080 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17051.934 grad(E)=1.183 E(BOND)=546.782 E(ANGL)=227.212 | | E(DIHE)=2248.573 E(IMPR)=67.103 E(VDW )=1454.526 E(ELEC)=-21621.618 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=21.988 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17052.130 grad(E)=0.717 E(BOND)=546.554 E(ANGL)=227.106 | | E(DIHE)=2248.632 E(IMPR)=66.703 E(VDW )=1453.755 E(ELEC)=-21620.359 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=21.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17053.004 grad(E)=0.515 E(BOND)=546.601 E(ANGL)=227.190 | | E(DIHE)=2248.611 E(IMPR)=66.485 E(VDW )=1455.090 E(ELEC)=-21622.497 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=21.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17053.159 grad(E)=0.710 E(BOND)=546.749 E(ANGL)=227.315 | | E(DIHE)=2248.602 E(IMPR)=66.528 E(VDW )=1455.947 E(ELEC)=-21623.847 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=21.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17053.736 grad(E)=1.039 E(BOND)=546.435 E(ANGL)=227.327 | | E(DIHE)=2248.610 E(IMPR)=66.660 E(VDW )=1458.068 E(ELEC)=-21626.390 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=21.932 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17053.864 grad(E)=0.698 E(BOND)=546.480 E(ANGL)=227.289 | | E(DIHE)=2248.606 E(IMPR)=66.415 E(VDW )=1457.431 E(ELEC)=-21625.635 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=21.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17054.693 grad(E)=0.512 E(BOND)=545.972 E(ANGL)=227.133 | | E(DIHE)=2248.541 E(IMPR)=66.304 E(VDW )=1458.806 E(ELEC)=-21626.943 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=21.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17054.737 grad(E)=0.626 E(BOND)=545.881 E(ANGL)=227.125 | | E(DIHE)=2248.524 E(IMPR)=66.364 E(VDW )=1459.205 E(ELEC)=-21627.317 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=21.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17055.329 grad(E)=0.784 E(BOND)=545.664 E(ANGL)=227.062 | | E(DIHE)=2248.339 E(IMPR)=66.522 E(VDW )=1460.514 E(ELEC)=-21628.876 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=21.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17055.344 grad(E)=0.670 E(BOND)=545.676 E(ANGL)=227.060 | | E(DIHE)=2248.364 E(IMPR)=66.434 E(VDW )=1460.332 E(ELEC)=-21628.662 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=21.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17056.111 grad(E)=0.451 E(BOND)=545.803 E(ANGL)=227.006 | | E(DIHE)=2248.215 E(IMPR)=66.358 E(VDW )=1461.391 E(ELEC)=-21630.336 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=21.880 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17056.167 grad(E)=0.563 E(BOND)=545.909 E(ANGL)=227.027 | | E(DIHE)=2248.163 E(IMPR)=66.434 E(VDW )=1461.770 E(ELEC)=-21630.927 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=21.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17056.962 grad(E)=0.428 E(BOND)=546.225 E(ANGL)=226.876 | | E(DIHE)=2248.147 E(IMPR)=66.411 E(VDW )=1462.721 E(ELEC)=-21632.778 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=21.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17057.086 grad(E)=0.592 E(BOND)=546.514 E(ANGL)=226.858 | | E(DIHE)=2248.143 E(IMPR)=66.539 E(VDW )=1463.281 E(ELEC)=-21633.850 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=21.873 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-17057.801 grad(E)=0.868 E(BOND)=546.990 E(ANGL)=227.081 | | E(DIHE)=2247.957 E(IMPR)=66.486 E(VDW )=1464.739 E(ELEC)=-21636.387 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=21.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17057.838 grad(E)=0.702 E(BOND)=546.863 E(ANGL)=227.015 | | E(DIHE)=2247.989 E(IMPR)=66.403 E(VDW )=1464.471 E(ELEC)=-21635.928 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=21.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17058.377 grad(E)=0.838 E(BOND)=547.200 E(ANGL)=227.208 | | E(DIHE)=2247.739 E(IMPR)=66.321 E(VDW )=1465.624 E(ELEC)=-21637.770 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=21.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17058.424 grad(E)=0.634 E(BOND)=547.097 E(ANGL)=227.146 | | E(DIHE)=2247.794 E(IMPR)=66.227 E(VDW )=1465.368 E(ELEC)=-21637.365 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=21.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17059.076 grad(E)=0.450 E(BOND)=547.242 E(ANGL)=227.172 | | E(DIHE)=2247.632 E(IMPR)=66.057 E(VDW )=1466.054 E(ELEC)=-21638.556 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=21.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17059.178 grad(E)=0.608 E(BOND)=547.397 E(ANGL)=227.232 | | E(DIHE)=2247.542 E(IMPR)=66.103 E(VDW )=1466.457 E(ELEC)=-21639.244 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=21.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17059.709 grad(E)=0.796 E(BOND)=547.747 E(ANGL)=227.368 | | E(DIHE)=2247.439 E(IMPR)=66.194 E(VDW )=1467.475 E(ELEC)=-21641.288 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=21.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17059.739 grad(E)=0.635 E(BOND)=547.658 E(ANGL)=227.327 | | E(DIHE)=2247.458 E(IMPR)=66.090 E(VDW )=1467.281 E(ELEC)=-21640.903 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=21.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17060.406 grad(E)=0.461 E(BOND)=547.877 E(ANGL)=227.393 | | E(DIHE)=2247.420 E(IMPR)=66.049 E(VDW )=1468.100 E(ELEC)=-21642.585 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=21.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17060.431 grad(E)=0.550 E(BOND)=547.962 E(ANGL)=227.432 | | E(DIHE)=2247.413 E(IMPR)=66.106 E(VDW )=1468.293 E(ELEC)=-21642.976 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=21.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17061.001 grad(E)=0.587 E(BOND)=547.972 E(ANGL)=227.422 | | E(DIHE)=2247.347 E(IMPR)=66.118 E(VDW )=1469.021 E(ELEC)=-21644.186 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=21.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17061.007 grad(E)=0.652 E(BOND)=547.986 E(ANGL)=227.429 | | E(DIHE)=2247.340 E(IMPR)=66.156 E(VDW )=1469.106 E(ELEC)=-21644.326 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=21.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17061.633 grad(E)=0.477 E(BOND)=547.942 E(ANGL)=227.355 | | E(DIHE)=2247.251 E(IMPR)=66.083 E(VDW )=1469.861 E(ELEC)=-21645.395 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=21.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17061.638 grad(E)=0.519 E(BOND)=547.951 E(ANGL)=227.357 | | E(DIHE)=2247.243 E(IMPR)=66.107 E(VDW )=1469.935 E(ELEC)=-21645.499 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=21.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17062.205 grad(E)=0.415 E(BOND)=547.758 E(ANGL)=227.252 | | E(DIHE)=2247.279 E(IMPR)=66.000 E(VDW )=1470.436 E(ELEC)=-21646.170 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=21.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17062.321 grad(E)=0.605 E(BOND)=547.709 E(ANGL)=227.232 | | E(DIHE)=2247.306 E(IMPR)=66.052 E(VDW )=1470.793 E(ELEC)=-21646.637 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=21.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17062.685 grad(E)=0.893 E(BOND)=547.793 E(ANGL)=227.388 | | E(DIHE)=2247.389 E(IMPR)=66.123 E(VDW )=1471.613 E(ELEC)=-21648.150 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=21.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17062.786 grad(E)=0.578 E(BOND)=547.729 E(ANGL)=227.312 | | E(DIHE)=2247.362 E(IMPR)=65.956 E(VDW )=1471.349 E(ELEC)=-21647.671 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=21.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17063.314 grad(E)=0.453 E(BOND)=547.746 E(ANGL)=227.356 | | E(DIHE)=2247.408 E(IMPR)=65.874 E(VDW )=1471.844 E(ELEC)=-21648.683 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=21.732 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17063.346 grad(E)=0.568 E(BOND)=547.783 E(ANGL)=227.390 | | E(DIHE)=2247.423 E(IMPR)=65.926 E(VDW )=1472.002 E(ELEC)=-21649.000 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=21.727 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17063.819 grad(E)=0.632 E(BOND)=547.766 E(ANGL)=227.286 | | E(DIHE)=2247.446 E(IMPR)=65.971 E(VDW )=1472.613 E(ELEC)=-21650.055 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=21.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17063.826 grad(E)=0.559 E(BOND)=547.755 E(ANGL)=227.289 | | E(DIHE)=2247.443 E(IMPR)=65.930 E(VDW )=1472.545 E(ELEC)=-21649.938 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=21.720 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.328 grad(E)=0.492 E(BOND)=547.641 E(ANGL)=227.053 | | E(DIHE)=2247.392 E(IMPR)=66.030 E(VDW )=1473.067 E(ELEC)=-21650.718 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=21.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17064.331 grad(E)=0.534 E(BOND)=547.639 E(ANGL)=227.038 | | E(DIHE)=2247.388 E(IMPR)=66.064 E(VDW )=1473.115 E(ELEC)=-21650.788 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=21.732 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.930 grad(E)=0.382 E(BOND)=547.488 E(ANGL)=226.771 | | E(DIHE)=2247.404 E(IMPR)=66.030 E(VDW )=1473.636 E(ELEC)=-21651.490 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=21.741 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17064.988 grad(E)=0.493 E(BOND)=547.483 E(ANGL)=226.698 | | E(DIHE)=2247.413 E(IMPR)=66.102 E(VDW )=1473.858 E(ELEC)=-21651.781 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=21.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17065.507 grad(E)=0.615 E(BOND)=547.716 E(ANGL)=226.700 | | E(DIHE)=2247.438 E(IMPR)=66.179 E(VDW )=1474.502 E(ELEC)=-21653.194 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=21.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17065.510 grad(E)=0.572 E(BOND)=547.690 E(ANGL)=226.694 | | E(DIHE)=2247.436 E(IMPR)=66.153 E(VDW )=1474.458 E(ELEC)=-21653.099 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=21.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17065.975 grad(E)=0.559 E(BOND)=548.177 E(ANGL)=226.765 | | E(DIHE)=2247.371 E(IMPR)=66.220 E(VDW )=1475.054 E(ELEC)=-21654.680 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=21.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17065.981 grad(E)=0.500 E(BOND)=548.118 E(ANGL)=226.751 | | E(DIHE)=2247.377 E(IMPR)=66.182 E(VDW )=1474.994 E(ELEC)=-21654.526 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=21.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17066.446 grad(E)=0.443 E(BOND)=548.308 E(ANGL)=226.737 | | E(DIHE)=2247.290 E(IMPR)=66.178 E(VDW )=1475.384 E(ELEC)=-21655.505 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=21.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17066.490 grad(E)=0.591 E(BOND)=548.424 E(ANGL)=226.754 | | E(DIHE)=2247.255 E(IMPR)=66.258 E(VDW )=1475.547 E(ELEC)=-21655.909 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=21.669 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17066.942 grad(E)=0.543 E(BOND)=548.603 E(ANGL)=226.637 | | E(DIHE)=2247.206 E(IMPR)=66.285 E(VDW )=1476.118 E(ELEC)=-21656.998 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=21.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17066.948 grad(E)=0.485 E(BOND)=548.574 E(ANGL)=226.641 | | E(DIHE)=2247.210 E(IMPR)=66.252 E(VDW )=1476.060 E(ELEC)=-21656.889 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=21.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.372 grad(E)=0.393 E(BOND)=548.479 E(ANGL)=226.505 | | E(DIHE)=2247.184 E(IMPR)=66.281 E(VDW )=1476.409 E(ELEC)=-21657.360 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=21.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17067.442 grad(E)=0.558 E(BOND)=548.471 E(ANGL)=226.454 | | E(DIHE)=2247.169 E(IMPR)=66.396 E(VDW )=1476.623 E(ELEC)=-21657.643 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=21.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.757 grad(E)=0.707 E(BOND)=548.454 E(ANGL)=226.486 | | E(DIHE)=2247.081 E(IMPR)=66.489 E(VDW )=1477.219 E(ELEC)=-21658.488 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=21.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17067.805 grad(E)=0.496 E(BOND)=548.435 E(ANGL)=226.463 | | E(DIHE)=2247.104 E(IMPR)=66.374 E(VDW )=1477.058 E(ELEC)=-21658.263 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=21.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.218 grad(E)=0.338 E(BOND)=548.377 E(ANGL)=226.486 | | E(DIHE)=2247.057 E(IMPR)=66.310 E(VDW )=1477.402 E(ELEC)=-21658.890 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=21.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17068.318 grad(E)=0.460 E(BOND)=548.394 E(ANGL)=226.543 | | E(DIHE)=2247.024 E(IMPR)=66.370 E(VDW )=1477.679 E(ELEC)=-21659.382 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=21.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17068.831 grad(E)=0.406 E(BOND)=548.246 E(ANGL)=226.606 | | E(DIHE)=2247.025 E(IMPR)=66.312 E(VDW )=1478.124 E(ELEC)=-21660.243 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=21.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17068.845 grad(E)=0.477 E(BOND)=548.242 E(ANGL)=226.635 | | E(DIHE)=2247.026 E(IMPR)=66.340 E(VDW )=1478.213 E(ELEC)=-21660.412 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=21.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17069.183 grad(E)=0.705 E(BOND)=547.964 E(ANGL)=226.669 | | E(DIHE)=2247.052 E(IMPR)=66.328 E(VDW )=1478.732 E(ELEC)=-21661.045 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=21.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17069.233 grad(E)=0.503 E(BOND)=548.010 E(ANGL)=226.641 | | E(DIHE)=2247.044 E(IMPR)=66.245 E(VDW )=1478.593 E(ELEC)=-21660.879 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=21.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.669 grad(E)=0.394 E(BOND)=547.738 E(ANGL)=226.534 | | E(DIHE)=2247.006 E(IMPR)=66.086 E(VDW )=1478.954 E(ELEC)=-21661.143 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=21.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17069.676 grad(E)=0.443 E(BOND)=547.716 E(ANGL)=226.528 | | E(DIHE)=2247.001 E(IMPR)=66.091 E(VDW )=1479.006 E(ELEC)=-21661.179 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=21.669 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.054 grad(E)=0.499 E(BOND)=547.682 E(ANGL)=226.454 | | E(DIHE)=2246.940 E(IMPR)=66.100 E(VDW )=1479.248 E(ELEC)=-21661.750 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=21.713 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17070.057 grad(E)=0.547 E(BOND)=547.686 E(ANGL)=226.452 | | E(DIHE)=2246.934 E(IMPR)=66.122 E(VDW )=1479.272 E(ELEC)=-21661.805 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=21.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.439 grad(E)=0.439 E(BOND)=547.833 E(ANGL)=226.500 | | E(DIHE)=2246.892 E(IMPR)=66.069 E(VDW )=1479.523 E(ELEC)=-21662.632 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=21.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17070.439 grad(E)=0.441 E(BOND)=547.833 E(ANGL)=226.501 | | E(DIHE)=2246.892 E(IMPR)=66.070 E(VDW )=1479.524 E(ELEC)=-21662.634 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=21.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.781 grad(E)=0.355 E(BOND)=547.903 E(ANGL)=226.571 | | E(DIHE)=2246.862 E(IMPR)=66.053 E(VDW )=1479.663 E(ELEC)=-21663.174 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=21.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17070.840 grad(E)=0.505 E(BOND)=547.989 E(ANGL)=226.643 | | E(DIHE)=2246.844 E(IMPR)=66.117 E(VDW )=1479.752 E(ELEC)=-21663.509 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=21.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.085 grad(E)=0.619 E(BOND)=548.232 E(ANGL)=226.731 | | E(DIHE)=2246.775 E(IMPR)=66.187 E(VDW )=1479.932 E(ELEC)=-21664.259 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=21.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17071.128 grad(E)=0.423 E(BOND)=548.145 E(ANGL)=226.694 | | E(DIHE)=2246.794 E(IMPR)=66.090 E(VDW )=1479.881 E(ELEC)=-21664.051 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=21.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.440 grad(E)=0.305 E(BOND)=548.189 E(ANGL)=226.554 | | E(DIHE)=2246.787 E(IMPR)=66.053 E(VDW )=1479.914 E(ELEC)=-21664.313 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=21.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.579 grad(E)=0.437 E(BOND)=548.330 E(ANGL)=226.434 | | E(DIHE)=2246.779 E(IMPR)=66.100 E(VDW )=1479.962 E(ELEC)=-21664.638 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=21.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17071.795 grad(E)=0.750 E(BOND)=548.464 E(ANGL)=226.331 | | E(DIHE)=2246.821 E(IMPR)=66.312 E(VDW )=1480.071 E(ELEC)=-21665.282 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=21.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17071.875 grad(E)=0.471 E(BOND)=548.390 E(ANGL)=226.348 | | E(DIHE)=2246.806 E(IMPR)=66.136 E(VDW )=1480.031 E(ELEC)=-21665.062 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=21.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17072.250 grad(E)=0.327 E(BOND)=548.441 E(ANGL)=226.417 | | E(DIHE)=2246.836 E(IMPR)=66.130 E(VDW )=1480.091 E(ELEC)=-21665.587 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=21.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17072.278 grad(E)=0.413 E(BOND)=548.491 E(ANGL)=226.462 | | E(DIHE)=2246.847 E(IMPR)=66.176 E(VDW )=1480.115 E(ELEC)=-21665.775 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=21.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17072.629 grad(E)=0.363 E(BOND)=548.438 E(ANGL)=226.541 | | E(DIHE)=2246.912 E(IMPR)=66.036 E(VDW )=1480.115 E(ELEC)=-21666.042 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=21.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17072.639 grad(E)=0.424 E(BOND)=548.442 E(ANGL)=226.566 | | E(DIHE)=2246.925 E(IMPR)=66.042 E(VDW )=1480.116 E(ELEC)=-21666.093 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=21.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17072.902 grad(E)=0.612 E(BOND)=548.278 E(ANGL)=226.435 | | E(DIHE)=2246.944 E(IMPR)=66.037 E(VDW )=1480.105 E(ELEC)=-21666.076 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=21.853 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17072.923 grad(E)=0.475 E(BOND)=548.297 E(ANGL)=226.451 | | E(DIHE)=2246.939 E(IMPR)=65.992 E(VDW )=1480.106 E(ELEC)=-21666.080 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.037 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.247 E(NOE)= 3.061 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.416 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.206 E(NOE)= 2.125 ========== spectrum 1 restraint 1316 ========== set-i-atoms 88 ARG HA set-j-atoms 88 ARG HD1 88 ARG HD2 R= 4.032 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.222 E(NOE)= 2.474 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 3 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 3 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 6 ========== set-i-atoms 4 THR HA set-j-atoms 5 GLY HN R= 3.471 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.037 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.247 E(NOE)= 3.061 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.967 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.602 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.182 E(NOE)= 1.650 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.416 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.206 E(NOE)= 2.125 ========== spectrum 1 restraint 135 ========== set-i-atoms 44 ASP HB2 set-j-atoms 48 ARG HN R= 4.424 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 237 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 6.722 NOE= 0.00 (- 0.00/+ 6.60) Delta= -0.122 E(NOE)= 0.748 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.545 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.195 E(NOE)= 1.903 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.379 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.149 E(NOE)= 1.111 ========== spectrum 1 restraint 727 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.016 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 1316 ========== set-i-atoms 88 ARG HA set-j-atoms 88 ARG HD1 88 ARG HD2 R= 4.032 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.222 E(NOE)= 2.474 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 11 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 11 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.181713E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.633 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.632775 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 14 CA | 14 CB ) 1.595 1.540 0.055 0.749 250.000 ( 56 C | 57 N ) 1.264 1.329 -0.065 1.052 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185802E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 HN | 14 N | 14 CA ) 113.290 119.237 -5.947 0.539 50.000 ( 13 C | 14 N | 14 HN ) 124.728 119.249 5.479 0.457 50.000 ( 21 CB | 21 OG | 21 HG ) 103.853 109.497 -5.644 0.485 50.000 ( 40 N | 40 CA | 40 C ) 105.755 111.140 -5.385 2.208 250.000 ( 46 N | 46 CA | 46 C ) 106.026 111.140 -5.113 1.991 250.000 ( 53 N | 53 CA | 53 C ) 105.926 111.140 -5.213 2.070 250.000 ( 56 N | 56 CA | 56 C ) 103.880 111.140 -7.260 4.014 250.000 ( 56 CA | 56 CB | 56 HB2 ) 101.651 109.283 -7.632 0.887 50.000 ( 56 HB2 | 56 CB | 56 CG ) 114.085 108.724 5.362 0.438 50.000 ( 56 CD | 56 CE | 56 HE1 ) 114.784 108.724 6.061 0.559 50.000 ( 83 N | 83 CA | 83 CB ) 115.743 110.476 5.266 2.112 250.000 ( 93 CZ | 93 OH | 93 HH ) 103.647 109.498 -5.852 0.522 50.000 ( 102 CB | 102 SG | 102 HG ) 102.514 107.977 -5.463 0.455 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.084 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08392 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 174.341 180.000 5.659 0.975 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.593 180.000 -5.407 0.891 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 169.401 180.000 10.599 3.422 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -172.464 180.000 -7.536 1.730 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 173.836 180.000 6.164 1.157 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.526 180.000 6.474 1.277 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.866 180.000 6.134 1.146 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.038 180.000 -5.962 1.083 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 174.556 180.000 5.444 0.903 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 171.025 180.000 8.975 2.454 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.642 180.000 -5.358 0.874 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 170.069 180.000 9.931 3.005 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.869 180.000 -7.131 1.549 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.789 180.000 5.211 0.827 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 170.918 180.000 9.082 2.512 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.746 180.000 -7.254 1.603 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 172.763 180.000 7.237 1.596 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -171.092 180.000 -8.908 2.417 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 169.879 180.000 10.121 3.120 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -173.453 180.000 -6.547 1.306 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.387 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.38705 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4773 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4773 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 180577 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3641.270 grad(E)=2.637 E(BOND)=52.772 E(ANGL)=185.429 | | E(DIHE)=449.388 E(IMPR)=65.992 E(VDW )=-491.059 E(ELEC)=-3929.164 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4773 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_3.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= 4773 current= 0 HEAP: maximum use= 2446121 current use= 822672 X-PLOR: total CPU time= 945.5200 s X-PLOR: entry time at 09:06:10 28-Dec-04 X-PLOR: exit time at 09:21:56 28-Dec-04