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 09:05:52 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_7.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3705.86 COOR>REMARK E-NOE_restraints: 29.2142 COOR>REMARK E-CDIH_restraints: 2.48001 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.12493E-02 COOR>REMARK RMS-CDIH_restraints: 0.531684 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 08:56:53 created by user: COOR>ATOM 1 HA MET 1 1.599 -0.686 -1.931 1.00 0.00 COOR>ATOM 2 CB MET 1 2.059 1.405 -1.850 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:32:01 $ X-PLOR>!$RCSfile: waterrefine7.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.513000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.336000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.707000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.586000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.855000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.276000 X-PLOR>evaluate ($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= 1722(MAXA= 36000) NBOND= 1731(MAXB= 36000) NTHETA= 3079(MAXT= 36000) NGRP= 119(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 1800(MAXA= 36000) NBOND= 1783(MAXB= 36000) NTHETA= 3105(MAXT= 36000) NGRP= 145(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= 2448(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 361(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= 1803(MAXA= 36000) NBOND= 1785(MAXB= 36000) NTHETA= 3106(MAXT= 36000) NGRP= 146(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= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(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= 1803(MAXA= 36000) NBOND= 1785(MAXB= 36000) NTHETA= 3106(MAXT= 36000) NGRP= 146(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= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(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= 1926(MAXA= 36000) NBOND= 1867(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 187(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= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(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= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(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= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(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= 2169(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 3228(MAXT= 36000) NGRP= 268(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2229(MAXA= 36000) NBOND= 2069(MAXB= 36000) NTHETA= 3248(MAXT= 36000) NGRP= 288(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= 2877(MAXA= 36000) NBOND= 2501(MAXB= 36000) NTHETA= 3464(MAXT= 36000) NGRP= 504(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= 2298(MAXA= 36000) NBOND= 2115(MAXB= 36000) NTHETA= 3271(MAXT= 36000) NGRP= 311(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= 2946(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 3487(MAXT= 36000) NGRP= 527(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= 2514(MAXA= 36000) NBOND= 2259(MAXB= 36000) NTHETA= 3343(MAXT= 36000) NGRP= 383(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= 3162(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3559(MAXT= 36000) NGRP= 599(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= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(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= 3222(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 619(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= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(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= 3222(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 619(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= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(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= 3222(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 619(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 3243(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 626(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 3243(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 626(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= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(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= 3243(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3586(MAXT= 36000) NGRP= 626(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= 2790(MAXA= 36000) NBOND= 2443(MAXB= 36000) NTHETA= 3435(MAXT= 36000) NGRP= 475(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= 3438(MAXA= 36000) NBOND= 2875(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 691(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= 2958(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3491(MAXT= 36000) NGRP= 531(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= 3606(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 747(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3621(MAXA= 36000) NBOND= 2997(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 752(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= 3069(MAXA= 36000) NBOND= 2629(MAXB= 36000) NTHETA= 3528(MAXT= 36000) NGRP= 568(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= 3717(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 784(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= 3201(MAXA= 36000) NBOND= 2717(MAXB= 36000) NTHETA= 3572(MAXT= 36000) NGRP= 612(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= 3849(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 3788(MAXT= 36000) NGRP= 828(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= 3258(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 3591(MAXT= 36000) NGRP= 631(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= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 3423(MAXA= 36000) NBOND= 2865(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 686(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= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(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= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(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= 4239(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 958(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= 3825(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 820(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= 4473(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1036(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= 4047(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 894(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4143(MAXA= 36000) NBOND= 3345(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 926(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= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4146(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 927(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4146(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 927(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4146(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 927(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= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4215(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3910(MAXT= 36000) NGRP= 950(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= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4293(MAXA= 36000) NBOND= 3445(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4293(MAXA= 36000) NBOND= 3445(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4944(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 4153(MAXT= 36000) NGRP= 1193(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= 4467(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 1034(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= 5115(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 4210(MAXT= 36000) NGRP= 1250(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(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= 5292(MAXA= 36000) NBOND= 4111(MAXB= 36000) NTHETA= 4269(MAXT= 36000) NGRP= 1309(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5442(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4794(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 1143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4794 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 3 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 1 atoms have been selected out of 4794 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4794 SELRPN: 2 atoms have been selected out of 4794 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4794 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 4794 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4794 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4794 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4794 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3117 atoms have been selected out of 4794 SELRPN: 3117 atoms have been selected out of 4794 SELRPN: 3117 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4794 SELRPN: 1677 atoms have been selected out of 4794 SELRPN: 1677 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9351 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12514 exclusions, 4287 interactions(1-4) and 8227 GB exclusions NBONDS: found 464108 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8065.174 grad(E)=20.813 E(BOND)=513.107 E(ANGL)=203.168 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=947.718 E(ELEC)=-10503.297 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8152.137 grad(E)=19.958 E(BOND)=518.284 E(ANGL)=210.788 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=939.442 E(ELEC)=-10594.781 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8257.776 grad(E)=19.741 E(BOND)=591.910 E(ANGL)=316.149 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=916.929 E(ELEC)=-10856.894 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8399.886 grad(E)=19.159 E(BOND)=698.271 E(ANGL)=250.849 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=898.688 E(ELEC)=-11021.825 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8461.219 grad(E)=19.330 E(BOND)=896.637 E(ANGL)=210.948 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=878.867 E(ELEC)=-11221.802 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8660.522 grad(E)=19.133 E(BOND)=931.398 E(ANGL)=213.147 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=880.662 E(ELEC)=-11459.858 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8793.146 grad(E)=20.093 E(BOND)=1200.365 E(ANGL)=232.408 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=897.381 E(ELEC)=-11897.431 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9122.602 grad(E)=21.592 E(BOND)=1081.890 E(ANGL)=284.573 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=941.439 E(ELEC)=-12204.635 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9122.699 grad(E)=21.503 E(BOND)=1081.833 E(ANGL)=280.620 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=940.241 E(ELEC)=-12199.523 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9466.983 grad(E)=20.562 E(BOND)=1065.940 E(ANGL)=279.100 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=987.729 E(ELEC)=-12573.883 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9468.798 grad(E)=20.339 E(BOND)=1058.978 E(ANGL)=264.767 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=982.972 E(ELEC)=-12549.645 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9613.692 grad(E)=19.537 E(BOND)=843.538 E(ANGL)=246.308 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=973.928 E(ELEC)=-12451.597 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9619.007 grad(E)=19.208 E(BOND)=867.939 E(ANGL)=231.123 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=975.041 E(ELEC)=-12467.240 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9682.980 grad(E)=18.930 E(BOND)=786.165 E(ANGL)=214.024 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=973.969 E(ELEC)=-12431.269 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9698.001 grad(E)=19.120 E(BOND)=740.805 E(ANGL)=216.988 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=973.544 E(ELEC)=-12403.469 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9748.442 grad(E)=19.263 E(BOND)=682.187 E(ANGL)=284.690 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=964.630 E(ELEC)=-12454.079 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9751.242 grad(E)=19.064 E(BOND)=690.909 E(ANGL)=262.296 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=966.076 E(ELEC)=-12444.654 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9824.838 grad(E)=18.992 E(BOND)=655.159 E(ANGL)=260.251 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=962.222 E(ELEC)=-12476.601 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9903.900 grad(E)=19.524 E(BOND)=655.003 E(ANGL)=263.435 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=960.473 E(ELEC)=-12556.941 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10080.451 grad(E)=19.760 E(BOND)=760.573 E(ANGL)=238.674 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=942.031 E(ELEC)=-12795.859 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464290 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10084.817 grad(E)=20.054 E(BOND)=791.635 E(ANGL)=248.627 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=940.880 E(ELEC)=-12840.090 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10193.706 grad(E)=19.434 E(BOND)=1067.906 E(ANGL)=236.895 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=916.398 E(ELEC)=-13189.034 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-10214.982 grad(E)=18.987 E(BOND)=961.770 E(ANGL)=216.905 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=921.292 E(ELEC)=-13089.080 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10256.806 grad(E)=18.867 E(BOND)=906.404 E(ANGL)=215.150 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=918.663 E(ELEC)=-13071.153 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10281.240 grad(E)=19.097 E(BOND)=850.811 E(ANGL)=222.526 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=915.251 E(ELEC)=-13043.959 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10330.806 grad(E)=19.357 E(BOND)=788.751 E(ANGL)=253.010 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=923.149 E(ELEC)=-13069.846 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10334.840 grad(E)=19.088 E(BOND)=798.398 E(ANGL)=235.896 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=921.032 E(ELEC)=-13064.297 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10393.674 grad(E)=19.125 E(BOND)=774.123 E(ANGL)=250.245 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=939.184 E(ELEC)=-13131.356 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10400.230 grad(E)=19.328 E(BOND)=775.204 E(ANGL)=264.242 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=950.505 E(ELEC)=-13164.311 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10450.351 grad(E)=19.053 E(BOND)=747.574 E(ANGL)=229.578 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=964.056 E(ELEC)=-13165.690 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10452.478 grad(E)=18.915 E(BOND)=750.343 E(ANGL)=226.930 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=961.550 E(ELEC)=-13165.431 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10486.820 grad(E)=18.845 E(BOND)=751.963 E(ANGL)=222.115 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=965.562 E(ELEC)=-13200.591 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-10552.195 grad(E)=19.369 E(BOND)=809.584 E(ANGL)=241.518 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=990.511 E(ELEC)=-13367.939 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464913 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-10615.069 grad(E)=19.556 E(BOND)=968.738 E(ANGL)=259.439 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=1019.780 E(ELEC)=-13637.156 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-10627.100 grad(E)=19.125 E(BOND)=909.686 E(ANGL)=238.446 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=1009.216 E(ELEC)=-13558.580 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10710.855 grad(E)=18.913 E(BOND)=841.494 E(ANGL)=223.290 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=1024.410 E(ELEC)=-13574.179 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-10748.986 grad(E)=19.198 E(BOND)=798.808 E(ANGL)=224.263 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=1046.152 E(ELEC)=-13592.340 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-10656.183 grad(E)=21.442 E(BOND)=871.379 E(ANGL)=379.137 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=1100.083 E(ELEC)=-13780.912 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-10798.364 grad(E)=18.935 E(BOND)=797.915 E(ANGL)=231.257 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=1065.121 E(ELEC)=-13666.788 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-10830.866 grad(E)=18.808 E(BOND)=762.677 E(ANGL)=230.400 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=1061.667 E(ELEC)=-13659.740 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4794 X-PLOR> vector do (refx=x) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4794 SELRPN: 0 atoms have been selected out of 4794 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14382 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12514 exclusions, 4287 interactions(1-4) and 8227 GB exclusions NBONDS: found 465086 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 =-10830.866 grad(E)=18.808 E(BOND)=762.677 E(ANGL)=230.400 | | E(DIHE)=709.522 E(IMPR)=32.914 E(VDW )=1061.667 E(ELEC)=-13659.740 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10849.505 grad(E)=18.471 E(BOND)=746.904 E(ANGL)=229.389 | | E(DIHE)=709.483 E(IMPR)=32.864 E(VDW )=1060.142 E(ELEC)=-13659.915 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=29.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11002.044 grad(E)=15.489 E(BOND)=619.101 E(ANGL)=221.077 | | E(DIHE)=709.126 E(IMPR)=32.427 E(VDW )=1046.606 E(ELEC)=-13661.485 | | E(HARM)=0.049 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=28.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11328.943 grad(E)=7.852 E(BOND)=363.098 E(ANGL)=200.435 | | E(DIHE)=707.285 E(IMPR)=56.749 E(VDW )=982.914 E(ELEC)=-13669.453 | | E(HARM)=1.527 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=26.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11469.362 grad(E)=5.248 E(BOND)=305.537 E(ANGL)=195.338 | | E(DIHE)=706.028 E(IMPR)=46.522 E(VDW )=937.627 E(ELEC)=-13688.303 | | E(HARM)=2.060 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=23.811 | | 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11527.905 grad(E)=6.765 E(BOND)=325.310 E(ANGL)=199.422 | | E(DIHE)=704.557 E(IMPR)=37.288 E(VDW )=889.285 E(ELEC)=-13710.482 | | E(HARM)=3.434 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=20.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11625.031 grad(E)=5.917 E(BOND)=315.473 E(ANGL)=170.040 | | E(DIHE)=702.016 E(IMPR)=133.183 E(VDW )=802.219 E(ELEC)=-13773.633 | | E(HARM)=7.438 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=14.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0040 ----------------------- | Etotal =-2502.438 grad(E)=79.851 E(BOND)=7981.654 E(ANGL)=1862.147 | | E(DIHE)=687.717 E(IMPR)=300.303 E(VDW )=595.839 E(ELEC)=-14321.970 | | E(HARM)=193.250 E(CDIH)=195.618 E(NCS )=0.000 E(NOE )=3.004 | | 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 465077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-11636.490 grad(E)=7.047 E(BOND)=341.176 E(ANGL)=170.972 | | E(DIHE)=701.247 E(IMPR)=137.376 E(VDW )=779.246 E(ELEC)=-13793.074 | | E(HARM)=9.352 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=13.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11823.944 grad(E)=6.156 E(BOND)=342.694 E(ANGL)=200.079 | | E(DIHE)=695.441 E(IMPR)=118.975 E(VDW )=671.571 E(ELEC)=-13888.565 | | E(HARM)=22.910 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=6.719 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11824.206 grad(E)=5.962 E(BOND)=338.325 E(ANGL)=197.714 | | E(DIHE)=695.643 E(IMPR)=119.211 E(VDW )=674.842 E(ELEC)=-13885.146 | | E(HARM)=22.272 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=6.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-11927.750 grad(E)=5.905 E(BOND)=331.886 E(ANGL)=200.209 | | E(DIHE)=692.672 E(IMPR)=105.606 E(VDW )=625.893 E(ELEC)=-13927.396 | | E(HARM)=33.223 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=4.904 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11932.522 grad(E)=4.732 E(BOND)=315.001 E(ANGL)=197.030 | | E(DIHE)=693.167 E(IMPR)=107.233 E(VDW )=633.708 E(ELEC)=-13920.092 | | E(HARM)=31.021 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12031.348 grad(E)=3.193 E(BOND)=286.049 E(ANGL)=202.884 | | E(DIHE)=691.746 E(IMPR)=97.625 E(VDW )=607.932 E(ELEC)=-13966.479 | | E(HARM)=40.440 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=4.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12051.065 grad(E)=4.547 E(BOND)=300.838 E(ANGL)=213.676 | | E(DIHE)=690.847 E(IMPR)=94.034 E(VDW )=592.179 E(ELEC)=-13998.700 | | E(HARM)=48.246 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=4.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-12096.059 grad(E)=7.019 E(BOND)=346.282 E(ANGL)=226.588 | | E(DIHE)=688.163 E(IMPR)=94.002 E(VDW )=560.213 E(ELEC)=-14086.566 | | E(HARM)=69.115 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=4.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0003 ----------------------- | Etotal =-12118.778 grad(E)=4.207 E(BOND)=300.026 E(ANGL)=215.763 | | E(DIHE)=689.092 E(IMPR)=92.927 E(VDW )=570.900 E(ELEC)=-14054.439 | | E(HARM)=60.698 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=4.113 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12188.784 grad(E)=3.334 E(BOND)=292.098 E(ANGL)=197.332 | | E(DIHE)=687.926 E(IMPR)=91.554 E(VDW )=559.400 E(ELEC)=-14091.447 | | E(HARM)=68.558 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=4.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-12192.264 grad(E)=4.049 E(BOND)=301.135 E(ANGL)=195.438 | | E(DIHE)=687.620 E(IMPR)=91.543 E(VDW )=556.540 E(ELEC)=-14101.640 | | E(HARM)=71.045 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=4.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12265.346 grad(E)=3.731 E(BOND)=298.926 E(ANGL)=185.664 | | E(DIHE)=687.435 E(IMPR)=90.361 E(VDW )=548.168 E(ELEC)=-14164.490 | | E(HARM)=81.250 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12265.618 grad(E)=3.964 E(BOND)=301.856 E(ANGL)=186.060 | | E(DIHE)=687.428 E(IMPR)=90.356 E(VDW )=547.722 E(ELEC)=-14168.559 | | E(HARM)=82.011 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12322.649 grad(E)=4.398 E(BOND)=309.419 E(ANGL)=193.381 | | E(DIHE)=686.145 E(IMPR)=91.838 E(VDW )=535.581 E(ELEC)=-14245.912 | | E(HARM)=98.566 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=5.901 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12325.080 grad(E)=3.591 E(BOND)=299.196 E(ANGL)=189.890 | | E(DIHE)=686.352 E(IMPR)=91.456 E(VDW )=537.348 E(ELEC)=-14232.919 | | E(HARM)=95.487 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=5.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-12381.381 grad(E)=3.115 E(BOND)=291.776 E(ANGL)=185.977 | | E(DIHE)=685.403 E(IMPR)=91.724 E(VDW )=532.481 E(ELEC)=-14285.794 | | E(HARM)=108.888 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=6.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12382.890 grad(E)=3.659 E(BOND)=297.410 E(ANGL)=186.729 | | E(DIHE)=685.231 E(IMPR)=91.898 E(VDW )=531.767 E(ELEC)=-14295.935 | | E(HARM)=111.722 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=6.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12440.977 grad(E)=3.847 E(BOND)=301.916 E(ANGL)=187.614 | | E(DIHE)=684.429 E(IMPR)=95.544 E(VDW )=526.714 E(ELEC)=-14378.790 | | E(HARM)=132.606 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=7.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12440.978 grad(E)=3.830 E(BOND)=301.716 E(ANGL)=187.559 | | E(DIHE)=684.432 E(IMPR)=95.526 E(VDW )=526.729 E(ELEC)=-14378.430 | | E(HARM)=132.507 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12497.292 grad(E)=3.383 E(BOND)=307.842 E(ANGL)=189.427 | | E(DIHE)=682.637 E(IMPR)=96.079 E(VDW )=520.212 E(ELEC)=-14459.505 | | E(HARM)=155.734 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=7.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12497.339 grad(E)=3.291 E(BOND)=306.555 E(ANGL)=189.041 | | E(DIHE)=682.685 E(IMPR)=96.043 E(VDW )=520.346 E(ELEC)=-14457.255 | | E(HARM)=155.037 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=7.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12539.997 grad(E)=3.105 E(BOND)=303.476 E(ANGL)=190.438 | | E(DIHE)=681.675 E(IMPR)=93.151 E(VDW )=519.498 E(ELEC)=-14508.930 | | E(HARM)=170.061 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=8.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12540.036 grad(E)=3.200 E(BOND)=304.394 E(ANGL)=190.681 | | E(DIHE)=681.645 E(IMPR)=93.074 E(VDW )=519.498 E(ELEC)=-14510.556 | | E(HARM)=170.566 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=8.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12576.523 grad(E)=3.349 E(BOND)=305.815 E(ANGL)=191.636 | | E(DIHE)=681.275 E(IMPR)=91.752 E(VDW )=523.511 E(ELEC)=-14566.431 | | E(HARM)=185.664 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=8.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-12576.903 grad(E)=3.028 E(BOND)=302.744 E(ANGL)=191.068 | | E(DIHE)=681.306 E(IMPR)=91.819 E(VDW )=523.084 E(ELEC)=-14561.288 | | E(HARM)=184.192 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=8.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12618.218 grad(E)=2.450 E(BOND)=293.411 E(ANGL)=189.499 | | E(DIHE)=680.278 E(IMPR)=88.679 E(VDW )=527.574 E(ELEC)=-14602.495 | | E(HARM)=194.748 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=8.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-12621.144 grad(E)=3.134 E(BOND)=298.324 E(ANGL)=191.157 | | E(DIHE)=679.935 E(IMPR)=87.801 E(VDW )=529.335 E(ELEC)=-14616.723 | | E(HARM)=198.713 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=8.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12663.991 grad(E)=3.287 E(BOND)=299.522 E(ANGL)=194.559 | | E(DIHE)=678.297 E(IMPR)=85.973 E(VDW )=534.621 E(ELEC)=-14682.144 | | E(HARM)=214.760 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=9.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12664.041 grad(E)=3.174 E(BOND)=298.398 E(ANGL)=194.170 | | E(DIHE)=678.350 E(IMPR)=86.013 E(VDW )=534.418 E(ELEC)=-14679.980 | | E(HARM)=214.186 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=9.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12700.553 grad(E)=3.381 E(BOND)=304.967 E(ANGL)=202.978 | | E(DIHE)=677.109 E(IMPR)=85.990 E(VDW )=539.688 E(ELEC)=-14754.266 | | E(HARM)=232.343 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=9.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-12701.370 grad(E)=2.914 E(BOND)=299.891 E(ANGL)=200.908 | | E(DIHE)=677.263 E(IMPR)=85.922 E(VDW )=538.910 E(ELEC)=-14744.662 | | E(HARM)=229.841 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=9.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12737.501 grad(E)=2.582 E(BOND)=303.008 E(ANGL)=204.123 | | E(DIHE)=675.858 E(IMPR)=83.855 E(VDW )=542.722 E(ELEC)=-14800.584 | | E(HARM)=242.868 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=9.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14382 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12980.369 grad(E)=2.673 E(BOND)=303.008 E(ANGL)=204.123 | | E(DIHE)=675.858 E(IMPR)=83.855 E(VDW )=542.722 E(ELEC)=-14800.584 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=9.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12988.944 grad(E)=2.005 E(BOND)=297.740 E(ANGL)=202.553 | | E(DIHE)=675.727 E(IMPR)=84.154 E(VDW )=542.147 E(ELEC)=-14801.770 | | E(HARM)=0.007 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=9.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12997.911 grad(E)=2.124 E(BOND)=295.659 E(ANGL)=199.843 | | E(DIHE)=675.402 E(IMPR)=84.931 E(VDW )=540.746 E(ELEC)=-14804.749 | | E(HARM)=0.082 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13015.150 grad(E)=1.602 E(BOND)=290.461 E(ANGL)=194.871 | | E(DIHE)=674.995 E(IMPR)=85.030 E(VDW )=539.251 E(ELEC)=-14809.904 | | E(HARM)=0.229 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=8.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13022.784 grad(E)=2.426 E(BOND)=294.056 E(ANGL)=191.633 | | E(DIHE)=674.505 E(IMPR)=85.389 E(VDW )=537.566 E(ELEC)=-14816.328 | | E(HARM)=0.607 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=8.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13045.256 grad(E)=2.619 E(BOND)=293.733 E(ANGL)=190.201 | | E(DIHE)=673.995 E(IMPR)=88.367 E(VDW )=534.867 E(ELEC)=-14838.729 | | E(HARM)=1.904 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=8.016 | | 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= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-13045.511 grad(E)=2.364 E(BOND)=292.176 E(ANGL)=189.767 | | E(DIHE)=674.040 E(IMPR)=88.033 E(VDW )=535.090 E(ELEC)=-14836.593 | | E(HARM)=1.738 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=8.061 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13069.594 grad(E)=2.086 E(BOND)=295.977 E(ANGL)=194.210 | | E(DIHE)=673.189 E(IMPR)=90.450 E(VDW )=531.161 E(ELEC)=-14867.903 | | E(HARM)=3.479 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=7.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13069.960 grad(E)=2.353 E(BOND)=298.611 E(ANGL)=195.471 | | E(DIHE)=673.076 E(IMPR)=90.862 E(VDW )=530.671 E(ELEC)=-14872.272 | | E(HARM)=3.791 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=7.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13096.663 grad(E)=2.205 E(BOND)=300.966 E(ANGL)=204.111 | | E(DIHE)=671.817 E(IMPR)=95.022 E(VDW )=528.292 E(ELEC)=-14912.751 | | E(HARM)=7.044 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=7.061 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13096.962 grad(E)=2.450 E(BOND)=303.293 E(ANGL)=205.646 | | E(DIHE)=671.673 E(IMPR)=95.579 E(VDW )=528.079 E(ELEC)=-14917.518 | | E(HARM)=7.516 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=7.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13124.385 grad(E)=2.593 E(BOND)=306.901 E(ANGL)=216.673 | | E(DIHE)=670.871 E(IMPR)=99.259 E(VDW )=529.545 E(ELEC)=-14968.082 | | E(HARM)=12.991 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=6.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13124.397 grad(E)=2.644 E(BOND)=307.379 E(ANGL)=216.991 | | E(DIHE)=670.855 E(IMPR)=99.343 E(VDW )=529.587 E(ELEC)=-14969.123 | | E(HARM)=13.124 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13154.676 grad(E)=2.363 E(BOND)=305.675 E(ANGL)=229.729 | | E(DIHE)=669.698 E(IMPR)=102.120 E(VDW )=532.620 E(ELEC)=-15022.062 | | E(HARM)=20.810 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=5.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13154.977 grad(E)=2.607 E(BOND)=307.726 E(ANGL)=231.661 | | E(DIHE)=669.574 E(IMPR)=102.458 E(VDW )=533.033 E(ELEC)=-15027.927 | | E(HARM)=21.798 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=5.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13185.922 grad(E)=2.802 E(BOND)=309.955 E(ANGL)=240.363 | | E(DIHE)=668.334 E(IMPR)=103.816 E(VDW )=536.769 E(ELEC)=-15085.119 | | E(HARM)=32.675 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=5.725 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13185.969 grad(E)=2.914 E(BOND)=310.926 E(ANGL)=240.940 | | E(DIHE)=668.285 E(IMPR)=103.882 E(VDW )=536.949 E(ELEC)=-15087.456 | | E(HARM)=33.176 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13222.854 grad(E)=2.490 E(BOND)=312.131 E(ANGL)=245.879 | | E(DIHE)=667.398 E(IMPR)=104.280 E(VDW )=542.420 E(ELEC)=-15149.649 | | E(HARM)=47.100 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=5.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13224.211 grad(E)=2.981 E(BOND)=317.584 E(ANGL)=248.372 | | E(DIHE)=667.203 E(IMPR)=104.447 E(VDW )=543.873 E(ELEC)=-15164.261 | | E(HARM)=50.787 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=5.734 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13262.940 grad(E)=3.110 E(BOND)=319.219 E(ANGL)=255.982 | | E(DIHE)=665.644 E(IMPR)=104.927 E(VDW )=553.364 E(ELEC)=-15242.880 | | E(HARM)=72.557 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=5.958 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13262.944 grad(E)=3.140 E(BOND)=319.531 E(ANGL)=256.118 | | E(DIHE)=665.628 E(IMPR)=104.936 E(VDW )=553.470 E(ELEC)=-15243.688 | | E(HARM)=72.803 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13306.159 grad(E)=3.021 E(BOND)=319.252 E(ANGL)=257.420 | | E(DIHE)=664.293 E(IMPR)=104.396 E(VDW )=565.040 E(ELEC)=-15322.984 | | E(HARM)=98.537 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=6.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13306.760 grad(E)=3.374 E(BOND)=323.026 E(ANGL)=258.386 | | E(DIHE)=664.122 E(IMPR)=104.395 E(VDW )=566.717 E(ELEC)=-15333.665 | | E(HARM)=102.336 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13348.917 grad(E)=3.220 E(BOND)=324.437 E(ANGL)=259.256 | | E(DIHE)=663.214 E(IMPR)=105.443 E(VDW )=582.923 E(ELEC)=-15429.744 | | E(HARM)=136.787 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13348.985 grad(E)=3.103 E(BOND)=323.151 E(ANGL)=258.944 | | E(DIHE)=663.248 E(IMPR)=105.373 E(VDW )=582.249 E(ELEC)=-15425.984 | | E(HARM)=135.334 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=6.870 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13383.754 grad(E)=2.837 E(BOND)=321.747 E(ANGL)=258.914 | | E(DIHE)=661.492 E(IMPR)=106.249 E(VDW )=594.777 E(ELEC)=-15501.457 | | E(HARM)=165.115 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=7.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13383.771 grad(E)=2.891 E(BOND)=322.267 E(ANGL)=259.043 | | E(DIHE)=661.454 E(IMPR)=106.279 E(VDW )=595.075 E(ELEC)=-15503.151 | | E(HARM)=165.823 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=7.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13409.925 grad(E)=2.744 E(BOND)=323.899 E(ANGL)=259.302 | | E(DIHE)=659.977 E(IMPR)=106.967 E(VDW )=604.590 E(ELEC)=-15567.762 | | E(HARM)=193.147 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=7.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13410.183 grad(E)=2.520 E(BOND)=321.794 E(ANGL)=258.853 | | E(DIHE)=660.107 E(IMPR)=106.873 E(VDW )=603.681 E(ELEC)=-15561.927 | | E(HARM)=190.573 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13432.104 grad(E)=2.186 E(BOND)=320.264 E(ANGL)=256.871 | | E(DIHE)=659.428 E(IMPR)=106.087 E(VDW )=611.956 E(ELEC)=-15605.702 | | E(HARM)=209.012 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=7.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13432.449 grad(E)=2.423 E(BOND)=322.112 E(ANGL)=257.057 | | E(DIHE)=659.335 E(IMPR)=106.014 E(VDW )=613.187 E(ELEC)=-15611.946 | | E(HARM)=211.741 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=7.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13456.831 grad(E)=2.097 E(BOND)=318.995 E(ANGL)=255.125 | | E(DIHE)=657.897 E(IMPR)=104.640 E(VDW )=621.680 E(ELEC)=-15657.204 | | E(HARM)=231.953 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=7.957 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13457.530 grad(E)=2.415 E(BOND)=321.248 E(ANGL)=255.587 | | E(DIHE)=657.616 E(IMPR)=104.464 E(VDW )=623.489 E(ELEC)=-15666.335 | | E(HARM)=236.210 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=8.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-13471.550 grad(E)=2.982 E(BOND)=322.746 E(ANGL)=255.934 | | E(DIHE)=655.842 E(IMPR)=103.630 E(VDW )=635.996 E(ELEC)=-15717.495 | | E(HARM)=261.301 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=8.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-13474.970 grad(E)=2.040 E(BOND)=316.528 E(ANGL)=254.545 | | E(DIHE)=656.371 E(IMPR)=103.750 E(VDW )=632.017 E(ELEC)=-15701.766 | | E(HARM)=253.352 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13488.902 grad(E)=1.868 E(BOND)=314.965 E(ANGL)=254.082 | | E(DIHE)=655.576 E(IMPR)=103.076 E(VDW )=638.533 E(ELEC)=-15729.383 | | E(HARM)=264.383 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=7.960 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13489.223 grad(E)=2.122 E(BOND)=316.349 E(ANGL)=254.308 | | E(DIHE)=655.439 E(IMPR)=102.985 E(VDW )=639.718 E(ELEC)=-15734.265 | | E(HARM)=266.389 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=7.940 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13507.451 grad(E)=1.869 E(BOND)=318.510 E(ANGL)=257.657 | | E(DIHE)=654.001 E(IMPR)=102.438 E(VDW )=644.114 E(ELEC)=-15772.815 | | E(HARM)=279.167 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=7.683 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13509.019 grad(E)=2.354 E(BOND)=323.298 E(ANGL)=259.967 | | E(DIHE)=653.450 E(IMPR)=102.342 E(VDW )=645.959 E(ELEC)=-15787.906 | | E(HARM)=284.380 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=7.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13528.336 grad(E)=2.246 E(BOND)=328.923 E(ANGL)=264.993 | | E(DIHE)=651.826 E(IMPR)=101.815 E(VDW )=650.972 E(ELEC)=-15839.037 | | E(HARM)=302.451 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=7.490 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4794 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38944 -9.89856 23.61350 velocity [A/ps] : 0.00787 -0.00976 -0.01311 ang. mom. [amu A/ps] : 54269.49478 22148.84738 145400.40010 kin. ener. [Kcal/mol] : 0.09431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38944 -9.89856 23.61350 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)=-12425.834 E(kin)=1404.953 temperature=98.318 | | Etotal =-13830.787 grad(E)=2.279 E(BOND)=328.923 E(ANGL)=264.993 | | E(DIHE)=651.826 E(IMPR)=101.815 E(VDW )=650.972 E(ELEC)=-15839.037 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11112.115 E(kin)=1257.646 temperature=88.009 | | Etotal =-12369.760 grad(E)=16.585 E(BOND)=788.701 E(ANGL)=552.877 | | E(DIHE)=650.059 E(IMPR)=116.480 E(VDW )=618.220 E(ELEC)=-15569.238 | | E(HARM)=460.737 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=9.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11597.092 E(kin)=1217.609 temperature=85.208 | | Etotal =-12814.700 grad(E)=13.700 E(BOND)=611.428 E(ANGL)=472.857 | | E(DIHE)=653.327 E(IMPR)=109.013 E(VDW )=676.988 E(ELEC)=-15698.198 | | E(HARM)=347.482 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=9.152 | | 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)=411.989 E(kin)=147.814 temperature=10.344 | | Etotal =331.437 grad(E)=2.317 E(BOND)=81.529 E(ANGL)=64.754 | | E(DIHE)=1.734 E(IMPR)=4.460 E(VDW )=32.185 E(ELEC)=94.583 | | E(HARM)=156.098 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=0.635 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11256.440 E(kin)=1425.435 temperature=99.751 | | Etotal =-12681.875 grad(E)=15.739 E(BOND)=607.947 E(ANGL)=570.039 | | E(DIHE)=644.487 E(IMPR)=121.653 E(VDW )=716.510 E(ELEC)=-15797.040 | | E(HARM)=440.566 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=10.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11161.747 E(kin)=1458.627 temperature=102.074 | | Etotal =-12620.375 grad(E)=14.956 E(BOND)=650.365 E(ANGL)=517.677 | | E(DIHE)=646.827 E(IMPR)=120.092 E(VDW )=654.390 E(ELEC)=-15696.687 | | E(HARM)=472.829 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=10.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.381 E(kin)=97.932 temperature=6.853 | | Etotal =108.459 grad(E)=1.394 E(BOND)=73.752 E(ANGL)=47.737 | | E(DIHE)=2.209 E(IMPR)=3.090 E(VDW )=37.000 E(ELEC)=87.323 | | E(HARM)=26.649 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11379.420 E(kin)=1338.118 temperature=93.641 | | Etotal =-12717.537 grad(E)=14.328 E(BOND)=630.897 E(ANGL)=495.267 | | E(DIHE)=650.077 E(IMPR)=114.553 E(VDW )=665.689 E(ELEC)=-15697.442 | | E(HARM)=410.156 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=9.715 | | 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 100 steps ----------------------- | E(kin)+E(total)=365.470 E(kin)=173.903 temperature=12.170 | | Etotal =265.042 grad(E)=2.013 E(BOND)=80.139 E(ANGL)=61.141 | | E(DIHE)=3.808 E(IMPR)=6.739 E(VDW )=36.471 E(ELEC)=91.029 | | E(HARM)=128.321 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=1.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11314.382 E(kin)=1500.427 temperature=104.999 | | Etotal =-12814.809 grad(E)=13.762 E(BOND)=622.190 E(ANGL)=463.249 | | E(DIHE)=651.210 E(IMPR)=125.397 E(VDW )=638.317 E(ELEC)=-15764.494 | | E(HARM)=431.735 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=13.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11274.034 E(kin)=1440.907 temperature=100.834 | | Etotal =-12714.941 grad(E)=14.585 E(BOND)=638.472 E(ANGL)=518.577 | | E(DIHE)=649.032 E(IMPR)=121.578 E(VDW )=687.389 E(ELEC)=-15768.377 | | E(HARM)=423.066 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=11.461 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.072 E(kin)=81.465 temperature=5.701 | | Etotal =82.632 grad(E)=1.181 E(BOND)=55.657 E(ANGL)=33.537 | | E(DIHE)=1.675 E(IMPR)=2.119 E(VDW )=23.847 E(ELEC)=17.465 | | E(HARM)=8.946 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=1.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11344.291 E(kin)=1372.381 temperature=96.039 | | Etotal =-12716.672 grad(E)=14.413 E(BOND)=633.422 E(ANGL)=503.037 | | E(DIHE)=649.729 E(IMPR)=116.895 E(VDW )=672.922 E(ELEC)=-15721.087 | | E(HARM)=414.459 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=10.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=302.858 E(kin)=157.231 temperature=11.003 | | Etotal =221.606 grad(E)=1.783 E(BOND)=72.985 E(ANGL)=54.660 | | E(DIHE)=3.293 E(IMPR)=6.537 E(VDW )=34.365 E(ELEC)=82.122 | | E(HARM)=105.077 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=1.684 | | 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 466611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11350.590 E(kin)=1348.599 temperature=94.374 | | Etotal =-12699.188 grad(E)=14.944 E(BOND)=676.501 E(ANGL)=514.431 | | E(DIHE)=650.030 E(IMPR)=114.466 E(VDW )=706.754 E(ELEC)=-15815.614 | | E(HARM)=436.480 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=12.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11361.906 E(kin)=1432.591 temperature=100.252 | | Etotal =-12794.497 grad(E)=14.391 E(BOND)=623.641 E(ANGL)=492.991 | | E(DIHE)=651.412 E(IMPR)=119.961 E(VDW )=666.698 E(ELEC)=-15785.426 | | E(HARM)=419.954 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=11.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.746 E(kin)=61.613 temperature=4.312 | | Etotal =57.789 grad(E)=0.692 E(BOND)=51.214 E(ANGL)=20.963 | | E(DIHE)=1.013 E(IMPR)=3.180 E(VDW )=32.386 E(ELEC)=31.125 | | E(HARM)=7.678 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=1.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11348.695 E(kin)=1387.433 temperature=97.092 | | Etotal =-12736.128 grad(E)=14.408 E(BOND)=630.977 E(ANGL)=500.526 | | E(DIHE)=650.149 E(IMPR)=117.661 E(VDW )=671.366 E(ELEC)=-15737.172 | | E(HARM)=415.833 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=10.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.528 E(kin)=142.021 temperature=9.939 | | Etotal =196.983 grad(E)=1.583 E(BOND)=68.328 E(ANGL)=48.679 | | E(DIHE)=2.987 E(IMPR)=6.029 E(VDW )=33.988 E(ELEC)=77.951 | | E(HARM)=91.112 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=1.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38310 -9.89420 23.61739 velocity [A/ps] : 0.02297 -0.00301 -0.00268 ang. mom. [amu A/ps] : -2881.86354 -33208.84171 9802.96128 kin. ener. [Kcal/mol] : 0.15577 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38310 -9.89420 23.61739 velocity [A/ps] : 0.03520 0.00570 0.01912 ang. mom. [amu A/ps] : -767.05489 198643.05820 -7386.88090 kin. ener. [Kcal/mol] : 0.46909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38310 -9.89420 23.61739 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)=-10262.442 E(kin)=2873.226 temperature=201.067 | | Etotal =-13135.668 grad(E)=14.680 E(BOND)=676.501 E(ANGL)=514.431 | | E(DIHE)=650.030 E(IMPR)=114.466 E(VDW )=706.754 E(ELEC)=-15815.614 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=12.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8417.469 E(kin)=2687.305 temperature=188.056 | | Etotal =-11104.774 grad(E)=23.954 E(BOND)=1213.865 E(ANGL)=902.575 | | E(DIHE)=645.776 E(IMPR)=147.030 E(VDW )=633.721 E(ELEC)=-15512.011 | | E(HARM)=841.211 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=17.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9133.430 E(kin)=2556.729 temperature=178.919 | | Etotal =-11690.159 grad(E)=21.536 E(BOND)=1038.379 E(ANGL)=790.724 | | E(DIHE)=648.365 E(IMPR)=128.439 E(VDW )=705.990 E(ELEC)=-15670.651 | | E(HARM)=647.925 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=15.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=595.139 E(kin)=179.800 temperature=12.582 | | Etotal =492.962 grad(E)=1.848 E(BOND)=105.979 E(ANGL)=91.347 | | E(DIHE)=4.705 E(IMPR)=9.220 E(VDW )=50.906 E(ELEC)=97.825 | | E(HARM)=280.145 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=1.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8481.948 E(kin)=2869.244 temperature=200.788 | | Etotal =-11351.192 grad(E)=23.721 E(BOND)=1100.247 E(ANGL)=901.941 | | E(DIHE)=645.057 E(IMPR)=134.248 E(VDW )=779.107 E(ELEC)=-15680.839 | | E(HARM)=746.474 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=15.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8433.303 E(kin)=2874.231 temperature=201.137 | | Etotal =-11307.534 grad(E)=22.990 E(BOND)=1132.610 E(ANGL)=853.249 | | E(DIHE)=647.225 E(IMPR)=140.870 E(VDW )=711.881 E(ELEC)=-15596.768 | | E(HARM)=783.204 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=13.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.228 E(kin)=97.724 temperature=6.839 | | Etotal =98.276 grad(E)=1.057 E(BOND)=71.655 E(ANGL)=55.765 | | E(DIHE)=1.994 E(IMPR)=3.611 E(VDW )=38.345 E(ELEC)=44.334 | | E(HARM)=21.549 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8783.366 E(kin)=2715.480 temperature=190.028 | | Etotal =-11498.846 grad(E)=22.263 E(BOND)=1085.494 E(ANGL)=821.987 | | E(DIHE)=647.795 E(IMPR)=134.654 E(VDW )=708.936 E(ELEC)=-15633.710 | | E(HARM)=715.564 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=14.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=547.685 E(kin)=214.804 temperature=15.032 | | Etotal =403.652 grad(E)=1.672 E(BOND)=101.994 E(ANGL)=81.880 | | E(DIHE)=3.658 E(IMPR)=9.363 E(VDW )=45.162 E(ELEC)=84.453 | | E(HARM)=209.876 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8453.351 E(kin)=2828.768 temperature=197.956 | | Etotal =-11282.118 grad(E)=22.979 E(BOND)=1176.343 E(ANGL)=796.955 | | E(DIHE)=659.045 E(IMPR)=125.894 E(VDW )=676.914 E(ELEC)=-15535.886 | | E(HARM)=799.040 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=13.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8487.390 E(kin)=2852.016 temperature=199.583 | | Etotal =-11339.406 grad(E)=22.861 E(BOND)=1126.053 E(ANGL)=829.644 | | E(DIHE)=653.725 E(IMPR)=128.348 E(VDW )=713.733 E(ELEC)=-15577.067 | | E(HARM)=766.110 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=14.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.838 E(kin)=81.927 temperature=5.733 | | Etotal =81.435 grad(E)=0.865 E(BOND)=63.701 E(ANGL)=41.443 | | E(DIHE)=4.623 E(IMPR)=2.604 E(VDW )=39.962 E(ELEC)=52.990 | | E(HARM)=18.275 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=1.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8684.708 E(kin)=2760.992 temperature=193.213 | | Etotal =-11445.699 grad(E)=22.463 E(BOND)=1099.014 E(ANGL)=824.539 | | E(DIHE)=649.771 E(IMPR)=132.552 E(VDW )=710.535 E(ELEC)=-15614.829 | | E(HARM)=732.413 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=14.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=468.512 E(kin)=192.719 temperature=13.486 | | Etotal =341.296 grad(E)=1.481 E(BOND)=93.024 E(ANGL)=71.099 | | E(DIHE)=4.884 E(IMPR)=8.339 E(VDW )=43.556 E(ELEC)=80.024 | | E(HARM)=173.333 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=2.180 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8512.637 E(kin)=2899.987 temperature=202.940 | | Etotal =-11412.623 grad(E)=22.342 E(BOND)=1094.640 E(ANGL)=799.687 | | E(DIHE)=670.936 E(IMPR)=125.445 E(VDW )=742.134 E(ELEC)=-15601.349 | | E(HARM)=734.522 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=15.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8483.567 E(kin)=2869.920 temperature=200.836 | | Etotal =-11353.488 grad(E)=22.854 E(BOND)=1121.836 E(ANGL)=831.706 | | E(DIHE)=666.034 E(IMPR)=126.256 E(VDW )=714.501 E(ELEC)=-15595.777 | | E(HARM)=761.967 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=14.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.333 E(kin)=57.290 temperature=4.009 | | Etotal =57.885 grad(E)=0.546 E(BOND)=54.262 E(ANGL)=28.840 | | E(DIHE)=2.970 E(IMPR)=3.615 E(VDW )=24.986 E(ELEC)=42.639 | | E(HARM)=25.927 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=2.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8634.422 E(kin)=2788.224 temperature=195.119 | | Etotal =-11422.646 grad(E)=22.560 E(BOND)=1104.719 E(ANGL)=826.331 | | E(DIHE)=653.837 E(IMPR)=130.978 E(VDW )=711.526 E(ELEC)=-15610.066 | | E(HARM)=739.802 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=14.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=415.136 E(kin)=175.786 temperature=12.301 | | Etotal =299.657 grad(E)=1.322 E(BOND)=85.579 E(ANGL)=63.316 | | E(DIHE)=8.348 E(IMPR)=7.928 E(VDW )=39.773 E(ELEC)=72.976 | | E(HARM)=151.212 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=2.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38302 -9.89847 23.62033 velocity [A/ps] : 0.01112 0.02688 0.02388 ang. mom. [amu A/ps] :-114002.33561 -49221.43885 38370.69799 kin. ener. [Kcal/mol] : 0.40569 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38302 -9.89847 23.62033 velocity [A/ps] : -0.01183 0.01019 -0.03155 ang. mom. [amu A/ps] :-107571.29659 -53198.40432 204868.83557 kin. ener. [Kcal/mol] : 0.35492 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38302 -9.89847 23.62033 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)=-7809.140 E(kin)=4338.005 temperature=303.572 | | Etotal =-12147.146 grad(E)=21.909 E(BOND)=1094.640 E(ANGL)=799.687 | | E(DIHE)=670.936 E(IMPR)=125.445 E(VDW )=742.134 E(ELEC)=-15601.349 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=15.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5470.922 E(kin)=4130.103 temperature=289.023 | | Etotal =-9601.024 grad(E)=29.721 E(BOND)=1696.731 E(ANGL)=1221.336 | | E(DIHE)=669.576 E(IMPR)=143.957 E(VDW )=577.851 E(ELEC)=-15141.219 | | E(HARM)=1205.809 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=15.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6445.940 E(kin)=3903.756 temperature=273.183 | | Etotal =-10349.696 grad(E)=27.591 E(BOND)=1497.275 E(ANGL)=1111.990 | | E(DIHE)=670.264 E(IMPR)=138.006 E(VDW )=683.128 E(ELEC)=-15413.902 | | E(HARM)=936.909 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=18.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=773.379 E(kin)=201.116 temperature=14.074 | | Etotal =674.998 grad(E)=1.741 E(BOND)=121.715 E(ANGL)=120.165 | | E(DIHE)=1.168 E(IMPR)=5.709 E(VDW )=92.373 E(ELEC)=181.626 | | E(HARM)=399.421 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=1.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5552.598 E(kin)=4204.257 temperature=294.212 | | Etotal =-9756.855 grad(E)=30.291 E(BOND)=1667.208 E(ANGL)=1287.269 | | E(DIHE)=657.680 E(IMPR)=134.538 E(VDW )=805.711 E(ELEC)=-15422.561 | | E(HARM)=1079.396 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=27.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5483.291 E(kin)=4303.938 temperature=301.188 | | Etotal =-9787.230 grad(E)=29.227 E(BOND)=1647.155 E(ANGL)=1198.182 | | E(DIHE)=664.457 E(IMPR)=139.770 E(VDW )=708.994 E(ELEC)=-15278.903 | | E(HARM)=1109.586 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=15.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.939 E(kin)=96.078 temperature=6.724 | | Etotal =102.684 grad(E)=0.940 E(BOND)=78.232 E(ANGL)=67.669 | | E(DIHE)=5.098 E(IMPR)=5.112 E(VDW )=65.729 E(ELEC)=96.198 | | E(HARM)=25.387 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5964.616 E(kin)=4103.847 temperature=287.185 | | Etotal =-10068.463 grad(E)=28.409 E(BOND)=1572.215 E(ANGL)=1155.086 | | E(DIHE)=667.360 E(IMPR)=138.888 E(VDW )=696.061 E(ELEC)=-15346.402 | | E(HARM)=1023.247 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=17.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=728.931 E(kin)=254.707 temperature=17.824 | | Etotal =558.726 grad(E)=1.620 E(BOND)=126.821 E(ANGL)=106.615 | | E(DIHE)=4.702 E(IMPR)=5.490 E(VDW )=81.202 E(ELEC)=160.241 | | E(HARM)=295.880 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=3.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5520.797 E(kin)=4348.136 temperature=304.281 | | Etotal =-9868.933 grad(E)=28.741 E(BOND)=1525.738 E(ANGL)=1201.070 | | E(DIHE)=666.361 E(IMPR)=163.423 E(VDW )=704.225 E(ELEC)=-15278.481 | | E(HARM)=1117.690 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=24.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5561.193 E(kin)=4283.418 temperature=299.752 | | Etotal =-9844.611 grad(E)=29.093 E(BOND)=1618.359 E(ANGL)=1187.899 | | E(DIHE)=666.369 E(IMPR)=140.520 E(VDW )=732.234 E(ELEC)=-15289.492 | | E(HARM)=1071.914 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=19.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.167 E(kin)=83.521 temperature=5.845 | | Etotal =86.940 grad(E)=0.929 E(BOND)=61.068 E(ANGL)=58.844 | | E(DIHE)=2.576 E(IMPR)=11.532 E(VDW )=32.703 E(ELEC)=53.200 | | E(HARM)=25.130 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=5.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5830.141 E(kin)=4163.704 temperature=291.374 | | Etotal =-9993.845 grad(E)=28.637 E(BOND)=1587.596 E(ANGL)=1166.024 | | E(DIHE)=667.030 E(IMPR)=139.432 E(VDW )=708.119 E(ELEC)=-15327.432 | | E(HARM)=1039.469 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=18.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=624.935 E(kin)=229.655 temperature=16.071 | | Etotal =470.926 grad(E)=1.464 E(BOND)=111.528 E(ANGL)=94.717 | | E(DIHE)=4.143 E(IMPR)=8.063 E(VDW )=71.015 E(ELEC)=137.045 | | E(HARM)=243.105 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=4.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5604.292 E(kin)=4360.276 temperature=305.130 | | Etotal =-9964.567 grad(E)=27.963 E(BOND)=1569.379 E(ANGL)=1121.362 | | E(DIHE)=679.041 E(IMPR)=141.605 E(VDW )=734.817 E(ELEC)=-15273.832 | | E(HARM)=1037.186 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=20.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5587.718 E(kin)=4300.889 temperature=300.974 | | Etotal =-9888.607 grad(E)=29.029 E(BOND)=1616.012 E(ANGL)=1198.032 | | E(DIHE)=674.641 E(IMPR)=157.291 E(VDW )=716.063 E(ELEC)=-15341.421 | | E(HARM)=1065.362 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=17.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.673 E(kin)=66.832 temperature=4.677 | | Etotal =73.039 grad(E)=0.732 E(BOND)=57.261 E(ANGL)=47.808 | | E(DIHE)=3.915 E(IMPR)=5.029 E(VDW )=20.954 E(ELEC)=55.992 | | E(HARM)=27.184 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=4.030 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5769.535 E(kin)=4198.000 temperature=293.774 | | Etotal =-9967.536 grad(E)=28.735 E(BOND)=1594.700 E(ANGL)=1174.026 | | E(DIHE)=668.933 E(IMPR)=143.897 E(VDW )=710.105 E(ELEC)=-15330.929 | | E(HARM)=1045.943 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=17.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=551.670 E(kin)=210.241 temperature=14.713 | | Etotal =411.994 grad(E)=1.330 E(BOND)=101.489 E(ANGL)=86.556 | | E(DIHE)=5.251 E(IMPR)=10.718 E(VDW )=62.482 E(ELEC)=122.092 | | E(HARM)=211.271 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=4.524 | | E(COUP)=0.000 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] : 5.38281 -9.89915 23.61736 velocity [A/ps] : 0.02945 -0.00364 -0.09902 ang. mom. [amu A/ps] : 157485.18104 -54514.37413 47209.78062 kin. ener. [Kcal/mol] : 3.06109 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38281 -9.89915 23.61736 velocity [A/ps] : 0.04785 -0.00526 0.03987 ang. mom. [amu A/ps] :-195403.81731-419489.18574 -2285.90513 kin. ener. [Kcal/mol] : 1.11915 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38281 -9.89915 23.61736 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)=-5365.339 E(kin)=5636.414 temperature=394.434 | | Etotal =-11001.753 grad(E)=27.467 E(BOND)=1569.379 E(ANGL)=1121.362 | | E(DIHE)=679.041 E(IMPR)=141.605 E(VDW )=734.817 E(ELEC)=-15273.832 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=20.192 | | 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 467568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2563.282 E(kin)=5554.105 temperature=388.674 | | Etotal =-8117.387 grad(E)=34.379 E(BOND)=2151.669 E(ANGL)=1576.130 | | E(DIHE)=662.479 E(IMPR)=178.322 E(VDW )=604.397 E(ELEC)=-14902.819 | | E(HARM)=1580.246 E(CDIH)=10.900 E(NCS )=0.000 E(NOE )=21.289 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3731.986 E(kin)=5257.075 temperature=367.888 | | Etotal =-8989.061 grad(E)=32.308 E(BOND)=1947.590 E(ANGL)=1406.968 | | E(DIHE)=673.844 E(IMPR)=155.841 E(VDW )=718.460 E(ELEC)=-15125.021 | | E(HARM)=1203.388 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=19.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=935.330 E(kin)=231.385 temperature=16.192 | | Etotal =819.083 grad(E)=1.644 E(BOND)=142.606 E(ANGL)=109.458 | | E(DIHE)=5.233 E(IMPR)=13.191 E(VDW )=70.466 E(ELEC)=146.310 | | E(HARM)=526.022 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=3.086 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2607.778 E(kin)=5688.158 temperature=398.055 | | Etotal =-8295.935 grad(E)=34.634 E(BOND)=2193.232 E(ANGL)=1600.858 | | E(DIHE)=670.827 E(IMPR)=151.857 E(VDW )=770.760 E(ELEC)=-15121.013 | | E(HARM)=1398.002 E(CDIH)=11.611 E(NCS )=0.000 E(NOE )=27.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2540.245 E(kin)=5727.318 temperature=400.795 | | Etotal =-8267.563 grad(E)=34.116 E(BOND)=2130.661 E(ANGL)=1557.931 | | E(DIHE)=672.455 E(IMPR)=161.630 E(VDW )=654.122 E(ELEC)=-14896.438 | | E(HARM)=1421.830 E(CDIH)=9.711 E(NCS )=0.000 E(NOE )=20.537 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.456 E(kin)=67.450 temperature=4.720 | | Etotal =76.953 grad(E)=0.564 E(BOND)=56.529 E(ANGL)=58.293 | | E(DIHE)=4.251 E(IMPR)=9.260 E(VDW )=49.270 E(ELEC)=82.339 | | E(HARM)=41.622 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=4.152 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3136.115 E(kin)=5492.196 temperature=384.341 | | Etotal =-8628.312 grad(E)=33.212 E(BOND)=2039.126 E(ANGL)=1482.450 | | E(DIHE)=673.149 E(IMPR)=158.736 E(VDW )=686.291 E(ELEC)=-15010.729 | | E(HARM)=1312.609 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=20.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=890.476 E(kin)=290.390 temperature=20.321 | | Etotal =684.507 grad(E)=1.526 E(BOND)=141.932 E(ANGL)=115.702 | | E(DIHE)=4.818 E(IMPR)=11.758 E(VDW )=68.785 E(ELEC)=164.790 | | E(HARM)=388.774 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2616.447 E(kin)=5726.291 temperature=400.723 | | Etotal =-8342.738 grad(E)=33.624 E(BOND)=2115.387 E(ANGL)=1535.290 | | E(DIHE)=684.301 E(IMPR)=162.659 E(VDW )=652.411 E(ELEC)=-14891.252 | | E(HARM)=1373.228 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=18.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.217 E(kin)=5716.159 temperature=400.014 | | Etotal =-8368.376 grad(E)=33.954 E(BOND)=2113.572 E(ANGL)=1503.122 | | E(DIHE)=673.273 E(IMPR)=148.804 E(VDW )=738.695 E(ELEC)=-14955.409 | | E(HARM)=1381.253 E(CDIH)=10.669 E(NCS )=0.000 E(NOE )=17.644 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.361 E(kin)=56.641 temperature=3.964 | | Etotal =59.894 grad(E)=0.486 E(BOND)=42.953 E(ANGL)=46.349 | | E(DIHE)=4.104 E(IMPR)=6.534 E(VDW )=42.409 E(ELEC)=69.843 | | E(HARM)=13.744 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=3.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2974.816 E(kin)=5566.851 temperature=389.566 | | Etotal =-8541.667 grad(E)=33.459 E(BOND)=2063.941 E(ANGL)=1489.340 | | E(DIHE)=673.191 E(IMPR)=155.425 E(VDW )=703.759 E(ELEC)=-14992.289 | | E(HARM)=1335.490 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=19.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=762.134 E(kin)=261.598 temperature=18.307 | | Etotal =573.216 grad(E)=1.324 E(BOND)=123.598 E(ANGL)=98.670 | | E(DIHE)=4.593 E(IMPR)=11.328 E(VDW )=66.060 E(ELEC)=142.863 | | E(HARM)=319.176 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=3.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2749.241 E(kin)=5880.913 temperature=411.544 | | Etotal =-8630.154 grad(E)=32.806 E(BOND)=1958.826 E(ANGL)=1476.882 | | E(DIHE)=675.830 E(IMPR)=166.600 E(VDW )=717.900 E(ELEC)=-15000.026 | | E(HARM)=1340.084 E(CDIH)=13.645 E(NCS )=0.000 E(NOE )=20.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2645.775 E(kin)=5741.944 temperature=401.819 | | Etotal =-8387.719 grad(E)=33.995 E(BOND)=2110.186 E(ANGL)=1528.090 | | E(DIHE)=685.450 E(IMPR)=168.578 E(VDW )=685.556 E(ELEC)=-14998.876 | | E(HARM)=1401.492 E(CDIH)=11.165 E(NCS )=0.000 E(NOE )=20.639 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.334 E(kin)=55.151 temperature=3.859 | | Etotal =83.841 grad(E)=0.478 E(BOND)=62.285 E(ANGL)=36.636 | | E(DIHE)=2.979 E(IMPR)=2.889 E(VDW )=16.867 E(ELEC)=76.949 | | E(HARM)=32.077 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=1.776 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2892.556 E(kin)=5610.624 temperature=392.629 | | Etotal =-8503.180 grad(E)=33.593 E(BOND)=2075.502 E(ANGL)=1499.028 | | E(DIHE)=676.256 E(IMPR)=158.713 E(VDW )=699.208 E(ELEC)=-14993.936 | | E(HARM)=1351.991 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=19.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=675.628 E(kin)=240.487 temperature=16.829 | | Etotal =502.627 grad(E)=1.194 E(BOND)=113.261 E(ANGL)=88.988 | | E(DIHE)=6.798 E(IMPR)=11.435 E(VDW )=58.363 E(ELEC)=129.599 | | E(HARM)=278.351 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=3.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38539 -9.89543 23.61716 velocity [A/ps] : -0.06294 -0.03531 -0.02207 ang. mom. [amu A/ps] : -57058.63111-116718.44582 137822.67903 kin. ener. [Kcal/mol] : 1.63153 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1888 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38539 -9.89543 23.61716 velocity [A/ps] : -0.03366 0.01439 0.00578 ang. mom. [amu A/ps] : -12439.47238 -53144.95230 -42484.04167 kin. ener. [Kcal/mol] : 0.39337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38539 -9.89543 23.61716 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)=-2809.306 E(kin)=7160.931 temperature=501.119 | | Etotal =-9970.237 grad(E)=32.336 E(BOND)=1958.826 E(ANGL)=1476.882 | | E(DIHE)=675.830 E(IMPR)=166.600 E(VDW )=717.900 E(ELEC)=-15000.026 | | E(HARM)=0.000 E(CDIH)=13.645 E(NCS )=0.000 E(NOE )=20.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=467.947 E(kin)=6930.080 temperature=484.964 | | Etotal =-6462.133 grad(E)=38.713 E(BOND)=2639.175 E(ANGL)=2004.993 | | E(DIHE)=695.606 E(IMPR)=186.601 E(VDW )=463.385 E(ELEC)=-14407.142 | | E(HARM)=1919.183 E(CDIH)=13.365 E(NCS )=0.000 E(NOE )=22.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1023.880 E(kin)=6604.020 temperature=462.146 | | Etotal =-7627.901 grad(E)=36.406 E(BOND)=2378.069 E(ANGL)=1785.176 | | E(DIHE)=686.578 E(IMPR)=172.462 E(VDW )=657.131 E(ELEC)=-14801.152 | | E(HARM)=1458.450 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=22.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1100.674 E(kin)=234.315 temperature=16.397 | | Etotal =1021.265 grad(E)=1.622 E(BOND)=168.178 E(ANGL)=126.596 | | E(DIHE)=6.423 E(IMPR)=10.723 E(VDW )=127.022 E(ELEC)=236.654 | | E(HARM)=662.283 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=309.572 E(kin)=7154.152 temperature=500.644 | | Etotal =-6844.580 grad(E)=38.610 E(BOND)=2639.255 E(ANGL)=2060.483 | | E(DIHE)=674.906 E(IMPR)=189.009 E(VDW )=665.977 E(ELEC)=-14830.526 | | E(HARM)=1723.926 E(CDIH)=10.959 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)=474.937 E(kin)=7177.743 temperature=502.295 | | Etotal =-6702.805 grad(E)=38.440 E(BOND)=2605.375 E(ANGL)=1955.911 | | E(DIHE)=683.456 E(IMPR)=181.972 E(VDW )=586.048 E(ELEC)=-14486.059 | | E(HARM)=1737.130 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=22.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.328 E(kin)=89.036 temperature=6.231 | | Etotal =138.028 grad(E)=0.596 E(BOND)=69.002 E(ANGL)=63.124 | | E(DIHE)=5.720 E(IMPR)=5.807 E(VDW )=66.593 E(ELEC)=126.023 | | E(HARM)=65.736 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-274.472 E(kin)=6890.882 temperature=482.221 | | Etotal =-7165.353 grad(E)=37.423 E(BOND)=2491.722 E(ANGL)=1870.543 | | E(DIHE)=685.017 E(IMPR)=177.217 E(VDW )=621.589 E(ELEC)=-14643.606 | | E(HARM)=1597.790 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=22.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1082.126 E(kin)=337.201 temperature=23.597 | | Etotal =863.115 grad(E)=1.590 E(BOND)=171.579 E(ANGL)=131.504 | | E(DIHE)=6.279 E(IMPR)=9.847 E(VDW )=107.461 E(ELEC)=246.504 | | E(HARM)=490.801 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=4.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=229.704 E(kin)=7091.349 temperature=496.249 | | Etotal =-6861.645 grad(E)=38.078 E(BOND)=2561.492 E(ANGL)=1957.803 | | E(DIHE)=673.018 E(IMPR)=183.993 E(VDW )=616.517 E(ELEC)=-14538.235 | | E(HARM)=1651.738 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=25.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=197.633 E(kin)=7154.660 temperature=500.680 | | Etotal =-6957.026 grad(E)=38.040 E(BOND)=2560.056 E(ANGL)=1909.509 | | E(DIHE)=676.250 E(IMPR)=175.022 E(VDW )=682.498 E(ELEC)=-14683.733 | | E(HARM)=1685.994 E(CDIH)=13.109 E(NCS )=0.000 E(NOE )=24.269 | | 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)=47.100 E(kin)=76.527 temperature=5.355 | | Etotal =77.175 grad(E)=0.454 E(BOND)=78.214 E(ANGL)=61.915 | | E(DIHE)=1.948 E(IMPR)=5.319 E(VDW )=32.250 E(ELEC)=69.219 | | E(HARM)=25.880 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-117.103 E(kin)=6978.808 temperature=488.374 | | Etotal =-7095.911 grad(E)=37.628 E(BOND)=2514.500 E(ANGL)=1883.532 | | E(DIHE)=682.095 E(IMPR)=176.485 E(VDW )=641.892 E(ELEC)=-14656.982 | | E(HARM)=1627.191 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=23.062 | | 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 150 steps ----------------------- | E(kin)+E(total)=911.555 E(kin)=305.315 temperature=21.366 | | Etotal =712.934 grad(E)=1.356 E(BOND)=150.676 E(ANGL)=114.647 | | E(DIHE)=6.680 E(IMPR)=8.668 E(VDW )=94.179 E(ELEC)=206.069 | | E(HARM)=403.166 E(CDIH)=3.745 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 | ------------------------------------------------------------------------------- NBONDS: found 467949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=229.643 E(kin)=7268.260 temperature=508.630 | | Etotal =-7038.617 grad(E)=37.054 E(BOND)=2408.832 E(ANGL)=1872.586 | | E(DIHE)=677.723 E(IMPR)=179.753 E(VDW )=700.637 E(ELEC)=-14621.671 | | E(HARM)=1701.556 E(CDIH)=19.231 E(NCS )=0.000 E(NOE )=22.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=247.432 E(kin)=7148.547 temperature=500.252 | | Etotal =-6901.115 grad(E)=38.072 E(BOND)=2542.613 E(ANGL)=1921.046 | | E(DIHE)=668.720 E(IMPR)=187.834 E(VDW )=633.644 E(ELEC)=-14591.929 | | E(HARM)=1696.381 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=24.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.880 E(kin)=64.496 temperature=4.513 | | Etotal =65.598 grad(E)=0.511 E(BOND)=70.695 E(ANGL)=54.504 | | E(DIHE)=3.543 E(IMPR)=4.616 E(VDW )=21.508 E(ELEC)=77.153 | | E(HARM)=26.903 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25.969 E(kin)=7021.242 temperature=491.343 | | Etotal =-7047.212 grad(E)=37.739 E(BOND)=2521.528 E(ANGL)=1892.910 | | E(DIHE)=678.751 E(IMPR)=179.323 E(VDW )=639.830 E(ELEC)=-14640.718 | | E(HARM)=1644.489 E(CDIH)=13.164 E(NCS )=0.000 E(NOE )=23.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=805.091 E(kin)=276.324 temperature=19.337 | | Etotal =624.016 grad(E)=1.217 E(BOND)=135.739 E(ANGL)=104.233 | | E(DIHE)=8.375 E(IMPR)=9.265 E(VDW )=82.345 E(ELEC)=184.743 | | E(HARM)=350.693 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.01664 -0.00400 0.04822 ang. mom. [amu A/ps] :-141401.45298 321589.27571-282258.53282 kin. ener. [Kcal/mol] : 0.75003 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: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4794 SELRPN: 0 atoms have been selected out of 4794 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.06965 0.00264 -0.01498 ang. mom. [amu A/ps] : 164671.82098 8530.90480 -46638.92548 kin. ener. [Kcal/mol] : 1.45572 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 12514 exclusions, 4287 interactions(1-4) and 8227 GB exclusions NBONDS: found 467949 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)=-249.342 E(kin)=7135.385 temperature=499.331 | | Etotal =-7384.727 grad(E)=36.670 E(BOND)=2408.832 E(ANGL)=1872.586 | | E(DIHE)=2033.169 E(IMPR)=179.753 E(VDW )=700.637 E(ELEC)=-14621.671 | | E(HARM)=0.000 E(CDIH)=19.231 E(NCS )=0.000 E(NOE )=22.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-52.646 E(kin)=7180.157 temperature=502.464 | | Etotal =-7232.803 grad(E)=37.099 E(BOND)=2322.364 E(ANGL)=2144.119 | | E(DIHE)=1733.090 E(IMPR)=197.890 E(VDW )=435.269 E(ELEC)=-14111.170 | | E(HARM)=0.000 E(CDIH)=27.309 E(NCS )=0.000 E(NOE )=18.326 | | 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)=-70.966 E(kin)=7122.924 temperature=498.459 | | Etotal =-7193.889 grad(E)=36.752 E(BOND)=2414.978 E(ANGL)=2022.819 | | E(DIHE)=1838.514 E(IMPR)=207.613 E(VDW )=611.020 E(ELEC)=-14332.090 | | E(HARM)=0.000 E(CDIH)=18.565 E(NCS )=0.000 E(NOE )=24.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.977 E(kin)=92.837 temperature=6.497 | | Etotal =129.201 grad(E)=0.320 E(BOND)=79.633 E(ANGL)=64.862 | | E(DIHE)=75.059 E(IMPR)=8.169 E(VDW )=102.259 E(ELEC)=197.366 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-385.697 E(kin)=7179.774 temperature=502.437 | | Etotal =-7565.471 grad(E)=36.832 E(BOND)=2327.984 E(ANGL)=2150.877 | | E(DIHE)=1593.265 E(IMPR)=203.759 E(VDW )=371.142 E(ELEC)=-14259.754 | | E(HARM)=0.000 E(CDIH)=16.541 E(NCS )=0.000 E(NOE )=30.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-312.966 E(kin)=7186.311 temperature=502.895 | | Etotal =-7499.277 grad(E)=36.397 E(BOND)=2376.246 E(ANGL)=2109.269 | | E(DIHE)=1630.081 E(IMPR)=197.869 E(VDW )=402.588 E(ELEC)=-14262.105 | | E(HARM)=0.000 E(CDIH)=16.199 E(NCS )=0.000 E(NOE )=30.578 | | 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)=111.186 E(kin)=72.993 temperature=5.108 | | Etotal =98.964 grad(E)=0.313 E(BOND)=69.003 E(ANGL)=39.509 | | E(DIHE)=36.970 E(IMPR)=5.024 E(VDW )=13.377 E(ELEC)=54.492 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=3.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-191.966 E(kin)=7154.617 temperature=500.677 | | Etotal =-7346.583 grad(E)=36.575 E(BOND)=2395.612 E(ANGL)=2066.044 | | E(DIHE)=1734.297 E(IMPR)=202.741 E(VDW )=506.804 E(ELEC)=-14297.098 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=27.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.033 E(kin)=89.319 temperature=6.250 | | Etotal =191.203 grad(E)=0.363 E(BOND)=76.984 E(ANGL)=68.938 | | E(DIHE)=119.839 E(IMPR)=8.350 E(VDW )=127.196 E(ELEC)=148.949 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-661.290 E(kin)=7209.317 temperature=504.505 | | Etotal =-7870.607 grad(E)=36.431 E(BOND)=2264.130 E(ANGL)=2086.890 | | E(DIHE)=1584.947 E(IMPR)=209.382 E(VDW )=430.380 E(ELEC)=-14501.740 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=39.905 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-577.802 E(kin)=7180.056 temperature=502.457 | | Etotal =-7757.859 grad(E)=36.137 E(BOND)=2343.834 E(ANGL)=2085.524 | | E(DIHE)=1587.634 E(IMPR)=207.400 E(VDW )=402.698 E(ELEC)=-14432.329 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=34.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.914 E(kin)=59.002 temperature=4.129 | | Etotal =80.199 grad(E)=0.427 E(BOND)=59.190 E(ANGL)=47.774 | | E(DIHE)=13.035 E(IMPR)=3.535 E(VDW )=28.019 E(ELEC)=69.041 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=4.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-320.578 E(kin)=7163.097 temperature=501.270 | | Etotal =-7483.675 grad(E)=36.429 E(BOND)=2378.352 E(ANGL)=2072.537 | | E(DIHE)=1685.409 E(IMPR)=204.294 E(VDW )=472.102 E(ELEC)=-14342.175 | | E(HARM)=0.000 E(CDIH)=15.924 E(NCS )=0.000 E(NOE )=29.881 | | 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 150 steps ----------------------- | E(kin)+E(total)=231.415 E(kin)=81.380 temperature=5.695 | | Etotal =253.189 grad(E)=0.437 E(BOND)=75.595 E(ANGL)=63.351 | | E(DIHE)=120.045 E(IMPR)=7.448 E(VDW )=116.000 E(ELEC)=142.980 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=5.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-906.056 E(kin)=7275.844 temperature=509.160 | | Etotal =-8181.899 grad(E)=35.816 E(BOND)=2277.828 E(ANGL)=2032.370 | | E(DIHE)=1549.276 E(IMPR)=222.172 E(VDW )=489.522 E(ELEC)=-14803.720 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=34.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-771.711 E(kin)=7176.289 temperature=502.193 | | Etotal =-7948.000 grad(E)=35.954 E(BOND)=2327.871 E(ANGL)=2105.867 | | E(DIHE)=1581.283 E(IMPR)=217.609 E(VDW )=485.663 E(ELEC)=-14717.362 | | E(HARM)=0.000 E(CDIH)=15.830 E(NCS )=0.000 E(NOE )=35.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.981 E(kin)=65.965 temperature=4.616 | | Etotal =105.228 grad(E)=0.432 E(BOND)=61.258 E(ANGL)=49.843 | | E(DIHE)=19.583 E(IMPR)=7.546 E(VDW )=23.037 E(ELEC)=77.208 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=3.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-433.361 E(kin)=7166.395 temperature=501.501 | | Etotal =-7599.756 grad(E)=36.310 E(BOND)=2365.732 E(ANGL)=2080.870 | | E(DIHE)=1659.378 E(IMPR)=207.623 E(VDW )=475.492 E(ELEC)=-14435.971 | | E(HARM)=0.000 E(CDIH)=15.900 E(NCS )=0.000 E(NOE )=31.220 | | 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 200 steps ----------------------- | E(kin)+E(total)=281.983 E(kin)=78.023 temperature=5.460 | | Etotal =302.112 grad(E)=0.482 E(BOND)=75.511 E(ANGL)=61.963 | | E(DIHE)=113.741 E(IMPR)=9.438 E(VDW )=101.288 E(ELEC)=207.885 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=5.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-968.698 E(kin)=7166.856 temperature=501.533 | | Etotal =-8135.554 grad(E)=35.512 E(BOND)=2318.832 E(ANGL)=2125.721 | | E(DIHE)=1538.137 E(IMPR)=233.929 E(VDW )=548.372 E(ELEC)=-14946.221 | | E(HARM)=0.000 E(CDIH)=13.323 E(NCS )=0.000 E(NOE )=32.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-959.315 E(kin)=7148.738 temperature=500.265 | | Etotal =-8108.053 grad(E)=35.778 E(BOND)=2304.080 E(ANGL)=2120.098 | | E(DIHE)=1549.638 E(IMPR)=231.118 E(VDW )=534.051 E(ELEC)=-14897.398 | | E(HARM)=0.000 E(CDIH)=17.296 E(NCS )=0.000 E(NOE )=33.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.419 E(kin)=48.714 temperature=3.409 | | Etotal =49.868 grad(E)=0.341 E(BOND)=62.457 E(ANGL)=53.878 | | E(DIHE)=4.600 E(IMPR)=6.650 E(VDW )=46.465 E(ELEC)=59.593 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=7.194 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-538.552 E(kin)=7162.864 temperature=501.254 | | Etotal =-7701.416 grad(E)=36.204 E(BOND)=2353.402 E(ANGL)=2088.715 | | E(DIHE)=1637.430 E(IMPR)=212.322 E(VDW )=487.204 E(ELEC)=-14528.257 | | E(HARM)=0.000 E(CDIH)=16.180 E(NCS )=0.000 E(NOE )=31.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=328.554 E(kin)=73.448 temperature=5.140 | | Etotal =338.900 grad(E)=0.504 E(BOND)=77.135 E(ANGL)=62.436 | | E(DIHE)=110.818 E(IMPR)=12.978 E(VDW )=95.853 E(ELEC)=263.343 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=6.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1127.061 E(kin)=7145.220 temperature=500.019 | | Etotal =-8272.280 grad(E)=35.150 E(BOND)=2296.736 E(ANGL)=2110.564 | | E(DIHE)=1540.911 E(IMPR)=214.657 E(VDW )=487.654 E(ELEC)=-14980.620 | | E(HARM)=0.000 E(CDIH)=22.851 E(NCS )=0.000 E(NOE )=34.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1048.514 E(kin)=7163.191 temperature=501.277 | | Etotal =-8211.705 grad(E)=35.543 E(BOND)=2284.450 E(ANGL)=2137.241 | | E(DIHE)=1539.521 E(IMPR)=229.989 E(VDW )=512.399 E(ELEC)=-14963.099 | | E(HARM)=0.000 E(CDIH)=19.532 E(NCS )=0.000 E(NOE )=28.262 | | 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)=53.024 E(kin)=31.724 temperature=2.220 | | Etotal =59.414 grad(E)=0.236 E(BOND)=57.950 E(ANGL)=29.189 | | E(DIHE)=5.311 E(IMPR)=8.421 E(VDW )=27.351 E(ELEC)=38.713 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=5.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-623.546 E(kin)=7162.918 temperature=501.258 | | Etotal =-7786.464 grad(E)=36.094 E(BOND)=2341.910 E(ANGL)=2096.803 | | E(DIHE)=1621.112 E(IMPR)=215.266 E(VDW )=491.403 E(ELEC)=-14600.730 | | E(HARM)=0.000 E(CDIH)=16.738 E(NCS )=0.000 E(NOE )=31.035 | | 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 300 steps ----------------------- | E(kin)+E(total)=355.731 E(kin)=68.288 temperature=4.779 | | Etotal =363.958 grad(E)=0.531 E(BOND)=78.602 E(ANGL)=60.972 | | E(DIHE)=107.564 E(IMPR)=13.984 E(VDW )=88.710 E(ELEC)=290.350 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=6.125 | | 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 493922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1258.599 E(kin)=7158.731 temperature=500.965 | | Etotal =-8417.331 grad(E)=35.257 E(BOND)=2288.956 E(ANGL)=2142.498 | | E(DIHE)=1525.708 E(IMPR)=213.190 E(VDW )=457.645 E(ELEC)=-15095.009 | | E(HARM)=0.000 E(CDIH)=20.674 E(NCS )=0.000 E(NOE )=29.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1165.359 E(kin)=7162.099 temperature=501.200 | | Etotal =-8327.459 grad(E)=35.273 E(BOND)=2260.994 E(ANGL)=2119.763 | | E(DIHE)=1532.206 E(IMPR)=218.051 E(VDW )=433.920 E(ELEC)=-14949.296 | | E(HARM)=0.000 E(CDIH)=19.717 E(NCS )=0.000 E(NOE )=37.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.127 E(kin)=38.973 temperature=2.727 | | Etotal =58.815 grad(E)=0.161 E(BOND)=46.554 E(ANGL)=34.438 | | E(DIHE)=10.069 E(IMPR)=4.859 E(VDW )=27.699 E(ELEC)=48.087 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=5.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-700.948 E(kin)=7162.801 temperature=501.250 | | Etotal =-7863.749 grad(E)=35.976 E(BOND)=2330.350 E(ANGL)=2100.083 | | E(DIHE)=1608.411 E(IMPR)=215.664 E(VDW )=483.191 E(ELEC)=-14650.525 | | E(HARM)=0.000 E(CDIH)=17.164 E(NCS )=0.000 E(NOE )=31.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=380.305 E(kin)=64.916 temperature=4.543 | | Etotal =387.135 grad(E)=0.572 E(BOND)=80.044 E(ANGL)=58.485 | | E(DIHE)=104.401 E(IMPR)=13.112 E(VDW )=85.202 E(ELEC)=295.749 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=6.413 | | 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 499764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1414.096 E(kin)=7096.529 temperature=496.612 | | Etotal =-8510.625 grad(E)=35.125 E(BOND)=2277.655 E(ANGL)=2079.805 | | E(DIHE)=1510.672 E(IMPR)=221.619 E(VDW )=518.116 E(ELEC)=-15162.632 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=30.819 | | 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)=-1362.794 E(kin)=7162.613 temperature=501.236 | | Etotal =-8525.408 grad(E)=35.108 E(BOND)=2243.039 E(ANGL)=2114.104 | | E(DIHE)=1519.079 E(IMPR)=225.919 E(VDW )=507.345 E(ELEC)=-15185.451 | | E(HARM)=0.000 E(CDIH)=16.504 E(NCS )=0.000 E(NOE )=34.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.589 E(kin)=42.322 temperature=2.962 | | Etotal =61.243 grad(E)=0.276 E(BOND)=48.257 E(ANGL)=27.901 | | E(DIHE)=8.640 E(IMPR)=9.391 E(VDW )=21.251 E(ELEC)=62.808 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-783.678 E(kin)=7162.778 temperature=501.248 | | Etotal =-7946.456 grad(E)=35.868 E(BOND)=2319.436 E(ANGL)=2101.836 | | E(DIHE)=1597.244 E(IMPR)=216.946 E(VDW )=486.211 E(ELEC)=-14717.391 | | E(HARM)=0.000 E(CDIH)=17.081 E(NCS )=0.000 E(NOE )=32.181 | | 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 400 steps ----------------------- | E(kin)+E(total)=418.184 E(kin)=62.540 temperature=4.377 | | Etotal =423.665 grad(E)=0.615 E(BOND)=82.043 E(ANGL)=55.783 | | E(DIHE)=102.075 E(IMPR)=13.151 E(VDW )=80.450 E(ELEC)=329.127 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1573.139 E(kin)=7119.184 temperature=498.197 | | Etotal =-8692.322 grad(E)=34.948 E(BOND)=2261.716 E(ANGL)=2056.679 | | E(DIHE)=1512.969 E(IMPR)=226.112 E(VDW )=482.724 E(ELEC)=-15285.308 | | E(HARM)=0.000 E(CDIH)=11.014 E(NCS )=0.000 E(NOE )=41.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1428.056 E(kin)=7164.827 temperature=501.391 | | Etotal =-8592.882 grad(E)=35.115 E(BOND)=2243.669 E(ANGL)=2067.101 | | E(DIHE)=1508.227 E(IMPR)=224.557 E(VDW )=539.202 E(ELEC)=-15225.004 | | E(HARM)=0.000 E(CDIH)=17.459 E(NCS )=0.000 E(NOE )=31.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.771 E(kin)=57.008 temperature=3.989 | | Etotal =110.131 grad(E)=0.299 E(BOND)=58.526 E(ANGL)=32.765 | | E(DIHE)=6.411 E(IMPR)=7.024 E(VDW )=33.614 E(ELEC)=53.075 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=4.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-855.276 E(kin)=7163.005 temperature=501.264 | | Etotal =-8018.281 grad(E)=35.784 E(BOND)=2311.018 E(ANGL)=2097.976 | | E(DIHE)=1587.354 E(IMPR)=217.792 E(VDW )=492.098 E(ELEC)=-14773.793 | | E(HARM)=0.000 E(CDIH)=17.123 E(NCS )=0.000 E(NOE )=32.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=444.156 E(kin)=61.953 temperature=4.335 | | Etotal =449.629 grad(E)=0.634 E(BOND)=83.251 E(ANGL)=54.813 | | E(DIHE)=100.243 E(IMPR)=12.843 E(VDW )=78.460 E(ELEC)=349.357 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=6.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1551.286 E(kin)=7101.390 temperature=496.952 | | Etotal =-8652.676 grad(E)=35.152 E(BOND)=2298.556 E(ANGL)=2083.829 | | E(DIHE)=1481.034 E(IMPR)=221.828 E(VDW )=429.259 E(ELEC)=-15207.374 | | E(HARM)=0.000 E(CDIH)=12.339 E(NCS )=0.000 E(NOE )=27.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1550.717 E(kin)=7142.734 temperature=499.845 | | Etotal =-8693.451 grad(E)=34.942 E(BOND)=2219.798 E(ANGL)=2055.614 | | E(DIHE)=1487.621 E(IMPR)=216.296 E(VDW )=458.178 E(ELEC)=-15183.303 | | E(HARM)=0.000 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=37.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.906 E(kin)=35.057 temperature=2.453 | | Etotal =34.210 grad(E)=0.156 E(BOND)=52.483 E(ANGL)=29.297 | | E(DIHE)=17.150 E(IMPR)=6.084 E(VDW )=21.020 E(ELEC)=45.758 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=6.116 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-924.820 E(kin)=7160.978 temperature=501.122 | | Etotal =-8085.798 grad(E)=35.700 E(BOND)=2301.896 E(ANGL)=2093.740 | | E(DIHE)=1577.380 E(IMPR)=217.642 E(VDW )=488.706 E(ELEC)=-14814.744 | | E(HARM)=0.000 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=32.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=470.206 E(kin)=60.119 temperature=4.207 | | Etotal =472.328 grad(E)=0.655 E(BOND)=85.217 E(ANGL)=54.326 | | E(DIHE)=99.842 E(IMPR)=12.343 E(VDW )=75.420 E(ELEC)=353.762 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=6.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1412.472 E(kin)=7103.734 temperature=497.116 | | Etotal =-8516.205 grad(E)=35.110 E(BOND)=2237.997 E(ANGL)=2135.170 | | E(DIHE)=1473.091 E(IMPR)=234.309 E(VDW )=496.259 E(ELEC)=-15146.330 | | E(HARM)=0.000 E(CDIH)=20.749 E(NCS )=0.000 E(NOE )=32.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1533.799 E(kin)=7127.357 temperature=498.769 | | Etotal =-8661.156 grad(E)=34.900 E(BOND)=2221.605 E(ANGL)=2072.740 | | E(DIHE)=1498.682 E(IMPR)=219.152 E(VDW )=417.082 E(ELEC)=-15137.386 | | E(HARM)=0.000 E(CDIH)=15.101 E(NCS )=0.000 E(NOE )=31.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.149 E(kin)=40.945 temperature=2.865 | | Etotal =72.226 grad(E)=0.195 E(BOND)=56.575 E(ANGL)=29.619 | | E(DIHE)=14.627 E(IMPR)=9.504 E(VDW )=42.530 E(ELEC)=51.980 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=2.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-980.182 E(kin)=7157.922 temperature=500.908 | | Etotal =-8138.104 grad(E)=35.627 E(BOND)=2294.597 E(ANGL)=2091.831 | | E(DIHE)=1570.226 E(IMPR)=217.779 E(VDW )=482.195 E(ELEC)=-14844.075 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=32.639 | | 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 550 steps ----------------------- | E(kin)+E(total)=481.469 E(kin)=59.426 temperature=4.159 | | Etotal =480.255 grad(E)=0.668 E(BOND)=86.171 E(ANGL)=52.908 | | E(DIHE)=97.947 E(IMPR)=12.120 E(VDW )=75.891 E(ELEC)=350.170 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=6.126 | | 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 528517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1523.551 E(kin)=7109.868 temperature=497.545 | | Etotal =-8633.419 grad(E)=35.304 E(BOND)=2314.122 E(ANGL)=2110.153 | | E(DIHE)=1455.440 E(IMPR)=223.025 E(VDW )=562.304 E(ELEC)=-15338.145 | | E(HARM)=0.000 E(CDIH)=18.276 E(NCS )=0.000 E(NOE )=21.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1461.890 E(kin)=7159.545 temperature=501.022 | | Etotal =-8621.435 grad(E)=35.028 E(BOND)=2226.130 E(ANGL)=2116.114 | | E(DIHE)=1473.876 E(IMPR)=224.645 E(VDW )=489.110 E(ELEC)=-15197.328 | | E(HARM)=0.000 E(CDIH)=18.801 E(NCS )=0.000 E(NOE )=27.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.087 E(kin)=31.969 temperature=2.237 | | Etotal =55.959 grad(E)=0.202 E(BOND)=57.544 E(ANGL)=34.493 | | E(DIHE)=13.401 E(IMPR)=8.137 E(VDW )=27.537 E(ELEC)=60.110 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=2.990 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1020.324 E(kin)=7158.057 temperature=500.918 | | Etotal =-8178.381 grad(E)=35.577 E(BOND)=2288.891 E(ANGL)=2093.854 | | E(DIHE)=1562.197 E(IMPR)=218.351 E(VDW )=482.771 E(ELEC)=-14873.512 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=32.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=480.014 E(kin)=57.642 temperature=4.034 | | Etotal =479.094 grad(E)=0.663 E(BOND)=86.260 E(ANGL)=52.059 | | E(DIHE)=97.561 E(IMPR)=11.991 E(VDW )=73.119 E(ELEC)=349.620 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=6.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1686.104 E(kin)=7118.534 temperature=498.152 | | Etotal =-8804.638 grad(E)=35.087 E(BOND)=2269.395 E(ANGL)=2080.693 | | E(DIHE)=1466.596 E(IMPR)=232.971 E(VDW )=383.073 E(ELEC)=-15278.310 | | E(HARM)=0.000 E(CDIH)=21.167 E(NCS )=0.000 E(NOE )=19.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1627.668 E(kin)=7165.059 temperature=501.408 | | Etotal =-8792.727 grad(E)=34.861 E(BOND)=2214.556 E(ANGL)=2065.634 | | E(DIHE)=1468.234 E(IMPR)=224.344 E(VDW )=502.739 E(ELEC)=-15310.722 | | E(HARM)=0.000 E(CDIH)=18.367 E(NCS )=0.000 E(NOE )=24.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.542 E(kin)=36.428 temperature=2.549 | | Etotal =41.411 grad(E)=0.148 E(BOND)=54.734 E(ANGL)=24.866 | | E(DIHE)=11.479 E(IMPR)=6.548 E(VDW )=44.294 E(ELEC)=43.970 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=3.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1067.043 E(kin)=7158.596 temperature=500.955 | | Etotal =-8225.638 grad(E)=35.522 E(BOND)=2283.173 E(ANGL)=2091.684 | | E(DIHE)=1554.969 E(IMPR)=218.812 E(VDW )=484.307 E(ELEC)=-14907.144 | | E(HARM)=0.000 E(CDIH)=16.994 E(NCS )=0.000 E(NOE )=31.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=488.897 E(kin)=56.325 temperature=3.942 | | Etotal =488.677 grad(E)=0.666 E(BOND)=86.552 E(ANGL)=51.047 | | E(DIHE)=97.072 E(IMPR)=11.771 E(VDW )=71.514 E(ELEC)=355.744 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1645.320 E(kin)=7112.359 temperature=497.720 | | Etotal =-8757.679 grad(E)=35.247 E(BOND)=2240.184 E(ANGL)=2097.408 | | E(DIHE)=1519.416 E(IMPR)=246.289 E(VDW )=399.521 E(ELEC)=-15305.497 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=31.342 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1639.669 E(kin)=7140.377 temperature=499.680 | | Etotal =-8780.047 grad(E)=34.877 E(BOND)=2205.619 E(ANGL)=2074.949 | | E(DIHE)=1494.352 E(IMPR)=232.612 E(VDW )=381.584 E(ELEC)=-15213.750 | | E(HARM)=0.000 E(CDIH)=17.243 E(NCS )=0.000 E(NOE )=27.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.173 E(kin)=38.757 temperature=2.712 | | Etotal =42.728 grad(E)=0.256 E(BOND)=49.579 E(ANGL)=33.044 | | E(DIHE)=13.228 E(IMPR)=11.771 E(VDW )=19.329 E(ELEC)=44.822 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=2.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1107.945 E(kin)=7157.294 temperature=500.864 | | Etotal =-8265.239 grad(E)=35.476 E(BOND)=2277.633 E(ANGL)=2090.488 | | E(DIHE)=1550.639 E(IMPR)=219.798 E(VDW )=476.970 E(ELEC)=-14929.044 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=31.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=493.709 E(kin)=55.455 temperature=3.881 | | Etotal =492.204 grad(E)=0.667 E(BOND)=86.779 E(ANGL)=50.162 | | E(DIHE)=94.901 E(IMPR)=12.296 E(VDW )=73.997 E(ELEC)=351.984 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=6.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1715.769 E(kin)=7139.289 temperature=499.604 | | Etotal =-8855.058 grad(E)=34.971 E(BOND)=2268.113 E(ANGL)=2112.366 | | E(DIHE)=1470.962 E(IMPR)=233.106 E(VDW )=343.498 E(ELEC)=-15342.250 | | E(HARM)=0.000 E(CDIH)=17.352 E(NCS )=0.000 E(NOE )=41.795 | | 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)=-1682.213 E(kin)=7154.000 temperature=500.634 | | Etotal =-8836.213 grad(E)=34.832 E(BOND)=2197.679 E(ANGL)=2072.629 | | E(DIHE)=1492.805 E(IMPR)=240.623 E(VDW )=385.119 E(ELEC)=-15275.791 | | E(HARM)=0.000 E(CDIH)=21.568 E(NCS )=0.000 E(NOE )=29.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.900 E(kin)=33.467 temperature=2.342 | | Etotal =37.434 grad(E)=0.219 E(BOND)=46.722 E(ANGL)=32.605 | | E(DIHE)=13.168 E(IMPR)=5.749 E(VDW )=31.984 E(ELEC)=36.375 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=8.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1146.229 E(kin)=7157.075 temperature=500.849 | | Etotal =-8303.304 grad(E)=35.433 E(BOND)=2272.303 E(ANGL)=2089.298 | | E(DIHE)=1546.783 E(IMPR)=221.186 E(VDW )=470.847 E(ELEC)=-14952.161 | | E(HARM)=0.000 E(CDIH)=17.315 E(NCS )=0.000 E(NOE )=31.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=498.044 E(kin)=54.273 temperature=3.798 | | Etotal =496.480 grad(E)=0.666 E(BOND)=87.016 E(ANGL)=49.388 | | E(DIHE)=92.873 E(IMPR)=13.050 E(VDW )=75.523 E(ELEC)=351.002 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=6.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1706.939 E(kin)=7125.002 temperature=498.604 | | Etotal =-8831.941 grad(E)=34.775 E(BOND)=2176.657 E(ANGL)=2067.802 | | E(DIHE)=1506.415 E(IMPR)=242.016 E(VDW )=335.409 E(ELEC)=-15201.385 | | E(HARM)=0.000 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=27.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1762.814 E(kin)=7142.781 temperature=499.849 | | Etotal =-8905.595 grad(E)=34.682 E(BOND)=2189.323 E(ANGL)=2057.818 | | E(DIHE)=1502.273 E(IMPR)=236.347 E(VDW )=371.662 E(ELEC)=-15308.964 | | E(HARM)=0.000 E(CDIH)=17.277 E(NCS )=0.000 E(NOE )=28.669 | | 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)=32.606 E(kin)=45.084 temperature=3.155 | | Etotal =53.334 grad(E)=0.191 E(BOND)=44.841 E(ANGL)=29.693 | | E(DIHE)=14.063 E(IMPR)=5.322 E(VDW )=17.896 E(ELEC)=44.966 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=4.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1184.766 E(kin)=7156.181 temperature=500.786 | | Etotal =-8340.947 grad(E)=35.386 E(BOND)=2267.117 E(ANGL)=2087.330 | | E(DIHE)=1544.002 E(IMPR)=222.134 E(VDW )=464.648 E(ELEC)=-14974.461 | | E(HARM)=0.000 E(CDIH)=17.313 E(NCS )=0.000 E(NOE )=30.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=504.863 E(kin)=53.856 temperature=3.769 | | Etotal =502.514 grad(E)=0.672 E(BOND)=87.337 E(ANGL)=48.989 | | E(DIHE)=90.636 E(IMPR)=13.225 E(VDW )=77.095 E(ELEC)=350.839 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=6.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1711.541 E(kin)=7084.261 temperature=495.753 | | Etotal =-8795.802 grad(E)=35.054 E(BOND)=2199.013 E(ANGL)=2081.732 | | E(DIHE)=1482.211 E(IMPR)=237.400 E(VDW )=407.174 E(ELEC)=-15253.064 | | E(HARM)=0.000 E(CDIH)=18.170 E(NCS )=0.000 E(NOE )=31.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1757.924 E(kin)=7144.539 temperature=499.972 | | Etotal =-8902.463 grad(E)=34.785 E(BOND)=2194.495 E(ANGL)=2035.028 | | E(DIHE)=1485.071 E(IMPR)=231.510 E(VDW )=319.316 E(ELEC)=-15214.694 | | E(HARM)=0.000 E(CDIH)=18.847 E(NCS )=0.000 E(NOE )=27.964 | | 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)=32.053 E(kin)=43.929 temperature=3.074 | | Etotal =50.555 grad(E)=0.177 E(BOND)=32.950 E(ANGL)=39.395 | | E(DIHE)=8.282 E(IMPR)=7.504 E(VDW )=48.791 E(ELEC)=64.785 | | E(HARM)=0.000 E(CDIH)=4.230 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1218.481 E(kin)=7155.496 temperature=500.738 | | Etotal =-8373.978 grad(E)=35.351 E(BOND)=2262.845 E(ANGL)=2084.254 | | E(DIHE)=1540.535 E(IMPR)=222.685 E(VDW )=456.099 E(ELEC)=-14988.592 | | E(HARM)=0.000 E(CDIH)=17.403 E(NCS )=0.000 E(NOE )=30.794 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=508.076 E(kin)=53.394 temperature=3.736 | | Etotal =505.245 grad(E)=0.668 E(BOND)=86.804 E(ANGL)=50.015 | | E(DIHE)=89.039 E(IMPR)=13.145 E(VDW )=83.087 E(ELEC)=345.383 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=6.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1789.871 E(kin)=7188.839 temperature=503.072 | | Etotal =-8978.710 grad(E)=34.776 E(BOND)=2122.484 E(ANGL)=2131.528 | | E(DIHE)=1451.261 E(IMPR)=219.974 E(VDW )=369.623 E(ELEC)=-15318.726 | | E(HARM)=0.000 E(CDIH)=15.687 E(NCS )=0.000 E(NOE )=29.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1714.910 E(kin)=7157.526 temperature=500.880 | | Etotal =-8872.436 grad(E)=34.940 E(BOND)=2211.475 E(ANGL)=2103.604 | | E(DIHE)=1471.077 E(IMPR)=224.807 E(VDW )=344.336 E(ELEC)=-15281.615 | | E(HARM)=0.000 E(CDIH)=20.478 E(NCS )=0.000 E(NOE )=33.401 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.481 E(kin)=36.406 temperature=2.548 | | Etotal =53.956 grad(E)=0.162 E(BOND)=39.214 E(ANGL)=49.423 | | E(DIHE)=15.019 E(IMPR)=7.868 E(VDW )=21.111 E(ELEC)=42.624 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=7.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1246.060 E(kin)=7155.609 temperature=500.746 | | Etotal =-8401.670 grad(E)=35.328 E(BOND)=2259.991 E(ANGL)=2085.329 | | E(DIHE)=1536.676 E(IMPR)=222.803 E(VDW )=449.890 E(ELEC)=-15004.871 | | E(HARM)=0.000 E(CDIH)=17.574 E(NCS )=0.000 E(NOE )=30.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=506.744 E(kin)=52.596 temperature=3.681 | | Etotal =504.270 grad(E)=0.657 E(BOND)=85.675 E(ANGL)=50.178 | | E(DIHE)=88.052 E(IMPR)=12.918 E(VDW )=84.853 E(ELEC)=342.445 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1841.443 E(kin)=7157.436 temperature=500.874 | | Etotal =-8998.880 grad(E)=34.890 E(BOND)=2190.207 E(ANGL)=2013.871 | | E(DIHE)=1492.581 E(IMPR)=211.794 E(VDW )=335.866 E(ELEC)=-15303.678 | | E(HARM)=0.000 E(CDIH)=28.242 E(NCS )=0.000 E(NOE )=32.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.950 E(kin)=7150.924 temperature=500.418 | | Etotal =-9004.873 grad(E)=34.709 E(BOND)=2197.217 E(ANGL)=2081.461 | | E(DIHE)=1471.711 E(IMPR)=216.684 E(VDW )=353.170 E(ELEC)=-15373.293 | | E(HARM)=0.000 E(CDIH)=17.932 E(NCS )=0.000 E(NOE )=30.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.852 E(kin)=38.448 temperature=2.691 | | Etotal =44.770 grad(E)=0.257 E(BOND)=50.456 E(ANGL)=30.788 | | E(DIHE)=14.071 E(IMPR)=5.570 E(VDW )=15.650 E(ELEC)=48.678 | | E(HARM)=0.000 E(CDIH)=4.381 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 950 steps ----------------------------- | E(kin)+E(total)=-1278.055 E(kin)=7155.363 temperature=500.729 | | Etotal =-8433.417 grad(E)=35.295 E(BOND)=2256.687 E(ANGL)=2085.125 | | E(DIHE)=1533.257 E(IMPR)=222.481 E(VDW )=444.799 E(ELEC)=-15024.262 | | E(HARM)=0.000 E(CDIH)=17.593 E(NCS )=0.000 E(NOE )=30.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=511.621 E(kin)=51.958 temperature=3.636 | | Etotal =509.071 grad(E)=0.657 E(BOND)=85.348 E(ANGL)=49.356 | | E(DIHE)=86.982 E(IMPR)=12.712 E(VDW )=85.442 E(ELEC)=343.496 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1657.837 E(kin)=7235.360 temperature=506.327 | | Etotal =-8893.198 grad(E)=34.428 E(BOND)=2145.619 E(ANGL)=2070.059 | | E(DIHE)=1505.807 E(IMPR)=241.912 E(VDW )=285.614 E(ELEC)=-15188.499 | | E(HARM)=0.000 E(CDIH)=15.910 E(NCS )=0.000 E(NOE )=30.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1750.206 E(kin)=7122.431 temperature=498.424 | | Etotal =-8872.637 grad(E)=34.807 E(BOND)=2202.714 E(ANGL)=2064.334 | | E(DIHE)=1501.281 E(IMPR)=216.498 E(VDW )=284.114 E(ELEC)=-15191.619 | | E(HARM)=0.000 E(CDIH)=19.459 E(NCS )=0.000 E(NOE )=30.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.022 E(kin)=44.184 temperature=3.092 | | Etotal =75.370 grad(E)=0.344 E(BOND)=44.981 E(ANGL)=42.336 | | E(DIHE)=9.383 E(IMPR)=12.052 E(VDW )=39.334 E(ELEC)=61.734 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=6.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1301.662 E(kin)=7153.716 temperature=500.614 | | Etotal =-8455.378 grad(E)=35.271 E(BOND)=2253.989 E(ANGL)=2084.085 | | E(DIHE)=1531.658 E(IMPR)=222.182 E(VDW )=436.765 E(ELEC)=-15032.630 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=30.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=509.381 E(kin)=52.094 temperature=3.646 | | Etotal =505.611 grad(E)=0.654 E(BOND)=84.615 E(ANGL)=49.238 | | E(DIHE)=85.092 E(IMPR)=12.746 E(VDW )=90.770 E(ELEC)=337.062 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1861.792 E(kin)=7155.241 temperature=500.721 | | Etotal =-9017.034 grad(E)=34.953 E(BOND)=2169.424 E(ANGL)=2104.550 | | E(DIHE)=1503.537 E(IMPR)=235.937 E(VDW )=232.313 E(ELEC)=-15313.102 | | E(HARM)=0.000 E(CDIH)=22.558 E(NCS )=0.000 E(NOE )=27.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1750.180 E(kin)=7170.754 temperature=501.806 | | Etotal =-8920.934 grad(E)=34.714 E(BOND)=2198.594 E(ANGL)=2106.856 | | E(DIHE)=1503.939 E(IMPR)=243.347 E(VDW )=261.437 E(ELEC)=-15284.910 | | E(HARM)=0.000 E(CDIH)=20.300 E(NCS )=0.000 E(NOE )=29.503 | | 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)=56.617 E(kin)=55.660 temperature=3.895 | | Etotal =84.011 grad(E)=0.505 E(BOND)=36.628 E(ANGL)=53.709 | | E(DIHE)=3.638 E(IMPR)=4.100 E(VDW )=24.527 E(ELEC)=42.014 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=4.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1323.020 E(kin)=7154.527 temperature=500.671 | | Etotal =-8477.548 grad(E)=35.244 E(BOND)=2251.351 E(ANGL)=2085.170 | | E(DIHE)=1530.338 E(IMPR)=223.190 E(VDW )=428.416 E(ELEC)=-15044.643 | | E(HARM)=0.000 E(CDIH)=17.811 E(NCS )=0.000 E(NOE )=30.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=506.349 E(kin)=52.395 temperature=3.667 | | Etotal =503.622 grad(E)=0.658 E(BOND)=83.796 E(ANGL)=49.697 | | E(DIHE)=83.254 E(IMPR)=13.261 E(VDW )=96.279 E(ELEC)=333.423 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=6.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1933.576 E(kin)=7107.785 temperature=497.400 | | Etotal =-9041.360 grad(E)=35.201 E(BOND)=2176.964 E(ANGL)=2077.819 | | E(DIHE)=1470.398 E(IMPR)=217.380 E(VDW )=388.090 E(ELEC)=-15419.502 | | E(HARM)=0.000 E(CDIH)=18.784 E(NCS )=0.000 E(NOE )=28.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1929.447 E(kin)=7154.426 temperature=500.663 | | Etotal =-9083.872 grad(E)=34.474 E(BOND)=2175.946 E(ANGL)=2078.941 | | E(DIHE)=1493.850 E(IMPR)=229.553 E(VDW )=280.992 E(ELEC)=-15384.971 | | E(HARM)=0.000 E(CDIH)=18.238 E(NCS )=0.000 E(NOE )=23.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.326 E(kin)=52.270 temperature=3.658 | | Etotal =58.592 grad(E)=0.406 E(BOND)=35.280 E(ANGL)=49.186 | | E(DIHE)=21.382 E(IMPR)=5.154 E(VDW )=45.237 E(ELEC)=29.432 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=5.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1350.585 E(kin)=7154.523 temperature=500.670 | | Etotal =-8505.108 grad(E)=35.209 E(BOND)=2247.923 E(ANGL)=2084.887 | | E(DIHE)=1528.680 E(IMPR)=223.479 E(VDW )=421.715 E(ELEC)=-15060.113 | | E(HARM)=0.000 E(CDIH)=17.830 E(NCS )=0.000 E(NOE )=30.491 | | 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 1100 steps ----------------------- | E(kin)+E(total)=510.635 E(kin)=52.390 temperature=3.666 | | Etotal =508.147 grad(E)=0.669 E(BOND)=83.701 E(ANGL)=49.691 | | E(DIHE)=81.822 E(IMPR)=13.070 E(VDW )=99.419 E(ELEC)=333.441 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=6.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1946.272 E(kin)=7047.609 temperature=493.188 | | Etotal =-8993.881 grad(E)=35.160 E(BOND)=2212.699 E(ANGL)=2098.204 | | E(DIHE)=1468.837 E(IMPR)=214.011 E(VDW )=346.418 E(ELEC)=-15375.608 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=28.253 | | 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)=-1979.715 E(kin)=7144.619 temperature=499.977 | | Etotal =-9124.334 grad(E)=34.479 E(BOND)=2185.977 E(ANGL)=2016.715 | | E(DIHE)=1467.742 E(IMPR)=221.956 E(VDW )=334.464 E(ELEC)=-15394.230 | | E(HARM)=0.000 E(CDIH)=17.799 E(NCS )=0.000 E(NOE )=25.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.905 E(kin)=50.180 temperature=3.512 | | Etotal =57.197 grad(E)=0.524 E(BOND)=45.531 E(ANGL)=42.229 | | E(DIHE)=16.008 E(IMPR)=5.998 E(VDW )=31.205 E(ELEC)=35.105 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=2.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1377.938 E(kin)=7154.092 temperature=500.640 | | Etotal =-8532.031 grad(E)=35.178 E(BOND)=2245.230 E(ANGL)=2081.923 | | E(DIHE)=1526.030 E(IMPR)=223.413 E(VDW )=417.921 E(ELEC)=-15074.640 | | E(HARM)=0.000 E(CDIH)=17.829 E(NCS )=0.000 E(NOE )=30.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=515.643 E(kin)=52.334 temperature=3.662 | | Etotal =512.908 grad(E)=0.680 E(BOND)=83.373 E(ANGL)=51.309 | | E(DIHE)=81.051 E(IMPR)=12.847 E(VDW )=99.063 E(ELEC)=333.234 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=6.455 | | 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 575348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1853.895 E(kin)=7144.867 temperature=499.995 | | Etotal =-8998.762 grad(E)=34.891 E(BOND)=2187.923 E(ANGL)=2018.221 | | E(DIHE)=1480.542 E(IMPR)=208.659 E(VDW )=175.785 E(ELEC)=-15112.639 | | E(HARM)=0.000 E(CDIH)=16.767 E(NCS )=0.000 E(NOE )=25.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.403 E(kin)=7134.505 temperature=499.269 | | Etotal =-9047.908 grad(E)=34.693 E(BOND)=2202.425 E(ANGL)=2004.726 | | E(DIHE)=1475.895 E(IMPR)=214.628 E(VDW )=279.362 E(ELEC)=-15271.619 | | E(HARM)=0.000 E(CDIH)=17.905 E(NCS )=0.000 E(NOE )=28.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.759 E(kin)=37.908 temperature=2.653 | | Etotal =60.406 grad(E)=0.268 E(BOND)=40.386 E(ANGL)=34.811 | | E(DIHE)=5.955 E(IMPR)=4.938 E(VDW )=44.669 E(ELEC)=96.371 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=3.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1400.249 E(kin)=7153.276 temperature=500.583 | | Etotal =-8553.525 grad(E)=35.157 E(BOND)=2243.446 E(ANGL)=2078.706 | | E(DIHE)=1523.941 E(IMPR)=223.047 E(VDW )=412.148 E(ELEC)=-15082.847 | | E(HARM)=0.000 E(CDIH)=17.832 E(NCS )=0.000 E(NOE )=30.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=516.086 E(kin)=51.961 temperature=3.636 | | Etotal =512.730 grad(E)=0.675 E(BOND)=82.477 E(ANGL)=53.022 | | E(DIHE)=79.984 E(IMPR)=12.739 E(VDW )=101.263 E(ELEC)=329.172 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=6.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1837.344 E(kin)=7160.736 temperature=501.105 | | Etotal =-8998.080 grad(E)=34.771 E(BOND)=2197.423 E(ANGL)=2043.872 | | E(DIHE)=1458.755 E(IMPR)=213.178 E(VDW )=329.000 E(ELEC)=-15292.898 | | E(HARM)=0.000 E(CDIH)=18.604 E(NCS )=0.000 E(NOE )=33.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.220 E(kin)=7143.452 temperature=499.896 | | Etotal =-8996.672 grad(E)=34.791 E(BOND)=2208.270 E(ANGL)=2038.818 | | E(DIHE)=1469.485 E(IMPR)=226.228 E(VDW )=224.735 E(ELEC)=-15209.826 | | E(HARM)=0.000 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=25.666 | | 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)=23.836 E(kin)=42.516 temperature=2.975 | | Etotal =46.647 grad(E)=0.261 E(BOND)=37.795 E(ANGL)=32.647 | | E(DIHE)=10.542 E(IMPR)=12.626 E(VDW )=58.007 E(ELEC)=47.285 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=4.515 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1418.368 E(kin)=7152.883 temperature=500.555 | | Etotal =-8571.251 grad(E)=35.143 E(BOND)=2242.039 E(ANGL)=2077.111 | | E(DIHE)=1521.763 E(IMPR)=223.174 E(VDW )=404.652 E(ELEC)=-15087.926 | | E(HARM)=0.000 E(CDIH)=17.917 E(NCS )=0.000 E(NOE )=30.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=513.413 E(kin)=51.652 temperature=3.615 | | Etotal =509.906 grad(E)=0.667 E(BOND)=81.456 E(ANGL)=52.940 | | E(DIHE)=79.119 E(IMPR)=12.749 E(VDW )=106.430 E(ELEC)=323.618 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=6.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1801.077 E(kin)=7128.468 temperature=498.847 | | Etotal =-8929.545 grad(E)=35.188 E(BOND)=2230.254 E(ANGL)=1985.288 | | E(DIHE)=1509.338 E(IMPR)=221.503 E(VDW )=266.418 E(ELEC)=-15189.908 | | E(HARM)=0.000 E(CDIH)=18.881 E(NCS )=0.000 E(NOE )=28.681 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1863.235 E(kin)=7141.409 temperature=499.753 | | Etotal =-9004.644 grad(E)=34.788 E(BOND)=2207.933 E(ANGL)=1993.338 | | E(DIHE)=1484.619 E(IMPR)=219.656 E(VDW )=225.610 E(ELEC)=-15179.232 | | E(HARM)=0.000 E(CDIH)=18.604 E(NCS )=0.000 E(NOE )=24.827 | | 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)=43.159 E(kin)=50.913 temperature=3.563 | | Etotal =67.786 grad(E)=0.420 E(BOND)=52.430 E(ANGL)=43.108 | | E(DIHE)=16.632 E(IMPR)=6.410 E(VDW )=39.973 E(ELEC)=59.843 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1435.479 E(kin)=7152.442 temperature=500.525 | | Etotal =-8587.920 grad(E)=35.129 E(BOND)=2240.728 E(ANGL)=2073.889 | | E(DIHE)=1520.334 E(IMPR)=223.039 E(VDW )=397.765 E(ELEC)=-15091.438 | | E(HARM)=0.000 E(CDIH)=17.943 E(NCS )=0.000 E(NOE )=29.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=510.730 E(kin)=51.671 temperature=3.616 | | Etotal =507.077 grad(E)=0.663 E(BOND)=80.800 E(ANGL)=55.008 | | E(DIHE)=77.979 E(IMPR)=12.583 E(VDW )=110.176 E(ELEC)=318.036 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=6.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1893.103 E(kin)=7057.589 temperature=493.887 | | Etotal =-8950.692 grad(E)=35.002 E(BOND)=2252.644 E(ANGL)=2006.601 | | E(DIHE)=1498.142 E(IMPR)=238.917 E(VDW )=223.069 E(ELEC)=-15217.125 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1843.615 E(kin)=7153.327 temperature=500.587 | | Etotal =-8996.943 grad(E)=34.818 E(BOND)=2211.251 E(ANGL)=1991.562 | | E(DIHE)=1509.589 E(IMPR)=228.602 E(VDW )=214.191 E(ELEC)=-15195.255 | | E(HARM)=0.000 E(CDIH)=16.158 E(NCS )=0.000 E(NOE )=26.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.396 E(kin)=47.509 temperature=3.325 | | Etotal =55.082 grad(E)=0.241 E(BOND)=43.890 E(ANGL)=36.275 | | E(DIHE)=6.831 E(IMPR)=5.951 E(VDW )=19.776 E(ELEC)=33.547 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=4.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1450.595 E(kin)=7152.475 temperature=500.527 | | Etotal =-8603.069 grad(E)=35.118 E(BOND)=2239.636 E(ANGL)=2070.839 | | E(DIHE)=1519.936 E(IMPR)=223.245 E(VDW )=390.966 E(ELEC)=-15095.283 | | E(HARM)=0.000 E(CDIH)=17.877 E(NCS )=0.000 E(NOE )=29.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=507.119 E(kin)=51.523 temperature=3.606 | | Etotal =503.670 grad(E)=0.654 E(BOND)=79.932 E(ANGL)=56.606 | | E(DIHE)=76.559 E(IMPR)=12.445 E(VDW )=113.602 E(ELEC)=312.772 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=6.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1765.308 E(kin)=7140.282 temperature=499.674 | | Etotal =-8905.590 grad(E)=34.782 E(BOND)=2309.283 E(ANGL)=2009.200 | | E(DIHE)=1469.697 E(IMPR)=231.501 E(VDW )=339.951 E(ELEC)=-15301.954 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=22.670 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1835.033 E(kin)=7130.810 temperature=499.011 | | Etotal =-8965.842 grad(E)=34.851 E(BOND)=2214.222 E(ANGL)=2018.267 | | E(DIHE)=1467.880 E(IMPR)=237.858 E(VDW )=258.242 E(ELEC)=-15205.479 | | E(HARM)=0.000 E(CDIH)=16.871 E(NCS )=0.000 E(NOE )=26.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.379 E(kin)=59.031 temperature=4.131 | | Etotal =73.089 grad(E)=0.572 E(BOND)=47.039 E(ANGL)=38.660 | | E(DIHE)=9.060 E(IMPR)=9.448 E(VDW )=59.505 E(ELEC)=42.135 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=5.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1464.325 E(kin)=7151.701 temperature=500.473 | | Etotal =-8616.025 grad(E)=35.108 E(BOND)=2238.728 E(ANGL)=2068.962 | | E(DIHE)=1518.077 E(IMPR)=223.767 E(VDW )=386.226 E(ELEC)=-15099.219 | | E(HARM)=0.000 E(CDIH)=17.841 E(NCS )=0.000 E(NOE )=29.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=503.109 E(kin)=51.966 temperature=3.637 | | Etotal =499.346 grad(E)=0.654 E(BOND)=79.134 E(ANGL)=56.907 | | E(DIHE)=75.817 E(IMPR)=12.645 E(VDW )=114.794 E(ELEC)=307.919 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=6.330 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1906.730 E(kin)=7144.284 temperature=499.954 | | Etotal =-9051.014 grad(E)=34.510 E(BOND)=2246.109 E(ANGL)=1933.546 | | E(DIHE)=1455.503 E(IMPR)=211.218 E(VDW )=288.812 E(ELEC)=-15241.757 | | E(HARM)=0.000 E(CDIH)=28.656 E(NCS )=0.000 E(NOE )=26.900 | | 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)=-1879.495 E(kin)=7161.886 temperature=501.185 | | Etotal =-9041.380 grad(E)=34.867 E(BOND)=2212.693 E(ANGL)=1986.387 | | E(DIHE)=1467.642 E(IMPR)=223.126 E(VDW )=306.789 E(ELEC)=-15281.730 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=28.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.406 E(kin)=50.799 temperature=3.555 | | Etotal =59.761 grad(E)=0.343 E(BOND)=37.338 E(ANGL)=45.370 | | E(DIHE)=9.947 E(IMPR)=9.855 E(VDW )=18.789 E(ELEC)=42.399 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=3.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1478.641 E(kin)=7152.052 temperature=500.497 | | Etotal =-8630.693 grad(E)=35.100 E(BOND)=2237.830 E(ANGL)=2066.114 | | E(DIHE)=1516.338 E(IMPR)=223.745 E(VDW )=383.487 E(ELEC)=-15105.512 | | E(HARM)=0.000 E(CDIH)=17.756 E(NCS )=0.000 E(NOE )=29.549 | | 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 1450 steps ----------------------- | E(kin)+E(total)=500.235 E(kin)=51.960 temperature=3.636 | | Etotal =496.885 grad(E)=0.647 E(BOND)=78.211 E(ANGL)=58.521 | | E(DIHE)=75.088 E(IMPR)=12.560 E(VDW )=113.779 E(ELEC)=304.493 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=6.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1920.501 E(kin)=7189.984 temperature=503.152 | | Etotal =-9110.485 grad(E)=34.285 E(BOND)=2206.866 E(ANGL)=1920.014 | | E(DIHE)=1439.731 E(IMPR)=213.954 E(VDW )=258.160 E(ELEC)=-15193.001 | | E(HARM)=0.000 E(CDIH)=18.349 E(NCS )=0.000 E(NOE )=25.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1877.806 E(kin)=7147.348 temperature=500.168 | | Etotal =-9025.154 grad(E)=34.882 E(BOND)=2219.899 E(ANGL)=1994.070 | | E(DIHE)=1442.896 E(IMPR)=214.803 E(VDW )=275.620 E(ELEC)=-15211.125 | | E(HARM)=0.000 E(CDIH)=17.094 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.496 E(kin)=46.470 temperature=3.252 | | Etotal =54.939 grad(E)=0.426 E(BOND)=37.991 E(ANGL)=35.102 | | E(DIHE)=11.500 E(IMPR)=3.928 E(VDW )=23.895 E(ELEC)=26.742 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=2.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1491.946 E(kin)=7151.895 temperature=500.486 | | Etotal =-8643.842 grad(E)=35.093 E(BOND)=2237.233 E(ANGL)=2063.713 | | E(DIHE)=1513.890 E(IMPR)=223.447 E(VDW )=379.891 E(ELEC)=-15109.033 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=29.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=497.041 E(kin)=51.793 temperature=3.624 | | Etotal =493.740 grad(E)=0.642 E(BOND)=77.275 E(ANGL)=59.320 | | E(DIHE)=75.023 E(IMPR)=12.473 E(VDW )=113.613 E(ELEC)=300.014 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1837.840 E(kin)=7231.122 temperature=506.031 | | Etotal =-9068.963 grad(E)=34.185 E(BOND)=2184.566 E(ANGL)=1920.761 | | E(DIHE)=1462.027 E(IMPR)=212.716 E(VDW )=194.205 E(ELEC)=-15081.293 | | E(HARM)=0.000 E(CDIH)=17.813 E(NCS )=0.000 E(NOE )=20.243 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1847.564 E(kin)=7136.132 temperature=499.383 | | Etotal =-8983.696 grad(E)=34.908 E(BOND)=2221.065 E(ANGL)=1991.522 | | E(DIHE)=1446.970 E(IMPR)=209.440 E(VDW )=248.784 E(ELEC)=-15141.793 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=21.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.265 E(kin)=53.468 temperature=3.742 | | Etotal =67.584 grad(E)=0.460 E(BOND)=41.710 E(ANGL)=40.340 | | E(DIHE)=5.717 E(IMPR)=6.745 E(VDW )=20.609 E(ELEC)=31.501 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=4.853 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1503.418 E(kin)=7151.387 temperature=500.451 | | Etotal =-8654.805 grad(E)=35.087 E(BOND)=2236.711 E(ANGL)=2061.384 | | E(DIHE)=1511.731 E(IMPR)=222.995 E(VDW )=375.662 E(ELEC)=-15110.089 | | E(HARM)=0.000 E(CDIH)=17.782 E(NCS )=0.000 E(NOE )=29.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=493.055 E(kin)=51.922 temperature=3.634 | | Etotal =489.560 grad(E)=0.638 E(BOND)=76.441 E(ANGL)=60.171 | | E(DIHE)=74.751 E(IMPR)=12.576 E(VDW )=114.201 E(ELEC)=295.247 | | E(HARM)=0.000 E(CDIH)=5.034 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 | ------------------------------------------------------------------------------- NBONDS: found 571772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1867.265 E(kin)=7064.415 temperature=494.365 | | Etotal =-8931.680 grad(E)=34.799 E(BOND)=2214.476 E(ANGL)=2109.375 | | E(DIHE)=1473.648 E(IMPR)=217.341 E(VDW )=207.942 E(ELEC)=-15191.723 | | E(HARM)=0.000 E(CDIH)=17.136 E(NCS )=0.000 E(NOE )=20.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.994 E(kin)=7145.421 temperature=500.033 | | Etotal =-8960.415 grad(E)=34.875 E(BOND)=2218.961 E(ANGL)=2017.895 | | E(DIHE)=1460.069 E(IMPR)=213.271 E(VDW )=154.738 E(ELEC)=-15071.120 | | E(HARM)=0.000 E(CDIH)=19.229 E(NCS )=0.000 E(NOE )=26.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.549 E(kin)=66.712 temperature=4.668 | | Etotal =74.164 grad(E)=0.544 E(BOND)=44.093 E(ANGL)=44.573 | | E(DIHE)=7.539 E(IMPR)=8.750 E(VDW )=20.262 E(ELEC)=51.411 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=5.032 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1513.155 E(kin)=7151.200 temperature=500.438 | | Etotal =-8664.355 grad(E)=35.080 E(BOND)=2236.156 E(ANGL)=2060.025 | | E(DIHE)=1510.117 E(IMPR)=222.691 E(VDW )=368.758 E(ELEC)=-15108.872 | | E(HARM)=0.000 E(CDIH)=17.827 E(NCS )=0.000 E(NOE )=28.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=488.345 E(kin)=52.458 temperature=3.671 | | Etotal =484.952 grad(E)=0.636 E(BOND)=75.702 E(ANGL)=60.223 | | E(DIHE)=74.133 E(IMPR)=12.588 E(VDW )=118.848 E(ELEC)=290.818 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=6.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1618.595 E(kin)=7074.401 temperature=495.063 | | Etotal =-8692.996 grad(E)=35.546 E(BOND)=2269.507 E(ANGL)=2062.088 | | E(DIHE)=1508.019 E(IMPR)=227.789 E(VDW )=197.507 E(ELEC)=-15005.256 | | E(HARM)=0.000 E(CDIH)=18.252 E(NCS )=0.000 E(NOE )=29.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1769.471 E(kin)=7116.849 temperature=498.034 | | Etotal =-8886.320 grad(E)=34.916 E(BOND)=2219.973 E(ANGL)=2025.969 | | E(DIHE)=1471.245 E(IMPR)=220.381 E(VDW )=201.850 E(ELEC)=-15068.467 | | E(HARM)=0.000 E(CDIH)=14.640 E(NCS )=0.000 E(NOE )=28.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.372 E(kin)=52.659 temperature=3.685 | | Etotal =97.827 grad(E)=0.505 E(BOND)=40.941 E(ANGL)=41.724 | | E(DIHE)=13.386 E(IMPR)=8.561 E(VDW )=11.999 E(ELEC)=61.201 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=3.680 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1520.922 E(kin)=7150.159 temperature=500.365 | | Etotal =-8671.081 grad(E)=35.075 E(BOND)=2235.666 E(ANGL)=2058.993 | | E(DIHE)=1508.939 E(IMPR)=222.621 E(VDW )=363.700 E(ELEC)=-15107.647 | | E(HARM)=0.000 E(CDIH)=17.731 E(NCS )=0.000 E(NOE )=28.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=483.030 E(kin)=52.794 temperature=3.694 | | Etotal =479.364 grad(E)=0.633 E(BOND)=74.938 E(ANGL)=60.031 | | E(DIHE)=73.342 E(IMPR)=12.492 E(VDW )=120.498 E(ELEC)=286.660 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=6.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568329 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1678.726 E(kin)=7075.127 temperature=495.114 | | Etotal =-8753.853 grad(E)=35.539 E(BOND)=2247.641 E(ANGL)=2045.547 | | E(DIHE)=1478.651 E(IMPR)=218.880 E(VDW )=188.841 E(ELEC)=-14982.451 | | E(HARM)=0.000 E(CDIH)=18.907 E(NCS )=0.000 E(NOE )=30.132 | | 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)=-1661.719 E(kin)=7152.661 temperature=500.540 | | Etotal =-8814.380 grad(E)=35.093 E(BOND)=2224.724 E(ANGL)=2035.826 | | E(DIHE)=1475.059 E(IMPR)=223.148 E(VDW )=194.567 E(ELEC)=-15010.171 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=28.999 | | 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)=36.785 E(kin)=50.292 temperature=3.519 | | Etotal =57.003 grad(E)=0.327 E(BOND)=31.417 E(ANGL)=35.397 | | E(DIHE)=9.178 E(IMPR)=4.597 E(VDW )=24.409 E(ELEC)=26.010 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1525.063 E(kin)=7150.233 temperature=500.370 | | Etotal =-8675.296 grad(E)=35.076 E(BOND)=2235.344 E(ANGL)=2058.312 | | E(DIHE)=1507.942 E(IMPR)=222.636 E(VDW )=358.726 E(ELEC)=-15104.780 | | E(HARM)=0.000 E(CDIH)=17.605 E(NCS )=0.000 E(NOE )=28.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=476.510 E(kin)=52.723 temperature=3.690 | | Etotal =472.983 grad(E)=0.626 E(BOND)=74.047 E(ANGL)=59.581 | | E(DIHE)=72.498 E(IMPR)=12.332 E(VDW )=122.175 E(ELEC)=282.928 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1743.091 E(kin)=7134.779 temperature=499.289 | | Etotal =-8877.871 grad(E)=35.176 E(BOND)=2215.895 E(ANGL)=1983.168 | | E(DIHE)=1466.983 E(IMPR)=199.707 E(VDW )=145.989 E(ELEC)=-14949.058 | | E(HARM)=0.000 E(CDIH)=25.617 E(NCS )=0.000 E(NOE )=33.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1730.526 E(kin)=7153.542 temperature=500.602 | | Etotal =-8884.068 grad(E)=35.026 E(BOND)=2219.583 E(ANGL)=1990.716 | | E(DIHE)=1470.694 E(IMPR)=208.418 E(VDW )=162.913 E(ELEC)=-14979.341 | | E(HARM)=0.000 E(CDIH)=15.377 E(NCS )=0.000 E(NOE )=27.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.568 E(kin)=34.661 temperature=2.426 | | Etotal =43.339 grad(E)=0.261 E(BOND)=38.559 E(ANGL)=40.323 | | E(DIHE)=5.909 E(IMPR)=4.566 E(VDW )=17.666 E(ELEC)=21.441 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=4.741 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1530.933 E(kin)=7150.327 temperature=500.377 | | Etotal =-8681.261 grad(E)=35.074 E(BOND)=2234.894 E(ANGL)=2056.380 | | E(DIHE)=1506.878 E(IMPR)=222.230 E(VDW )=353.131 E(ELEC)=-15101.196 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=28.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=470.935 E(kin)=52.297 temperature=3.660 | | Etotal =467.530 grad(E)=0.619 E(BOND)=73.319 E(ANGL)=60.181 | | E(DIHE)=71.731 E(IMPR)=12.407 E(VDW )=124.794 E(ELEC)=279.662 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=6.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1755.974 E(kin)=7182.034 temperature=502.595 | | Etotal =-8938.008 grad(E)=35.196 E(BOND)=2218.953 E(ANGL)=1945.930 | | E(DIHE)=1452.825 E(IMPR)=234.914 E(VDW )=231.812 E(ELEC)=-15073.437 | | E(HARM)=0.000 E(CDIH)=11.535 E(NCS )=0.000 E(NOE )=39.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1732.129 E(kin)=7148.618 temperature=500.257 | | Etotal =-8880.747 grad(E)=35.023 E(BOND)=2217.639 E(ANGL)=2015.992 | | E(DIHE)=1447.224 E(IMPR)=222.325 E(VDW )=211.827 E(ELEC)=-15043.693 | | E(HARM)=0.000 E(CDIH)=16.724 E(NCS )=0.000 E(NOE )=31.216 | | 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)=19.200 E(kin)=36.659 temperature=2.565 | | Etotal =41.653 grad(E)=0.254 E(BOND)=38.317 E(ANGL)=30.362 | | E(DIHE)=11.191 E(IMPR)=6.553 E(VDW )=56.232 E(ELEC)=55.494 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=4.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1536.522 E(kin)=7150.280 temperature=500.373 | | Etotal =-8686.802 grad(E)=35.073 E(BOND)=2234.415 E(ANGL)=2055.259 | | E(DIHE)=1505.221 E(IMPR)=222.233 E(VDW )=349.206 E(ELEC)=-15099.599 | | E(HARM)=0.000 E(CDIH)=17.519 E(NCS )=0.000 E(NOE )=28.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=465.535 E(kin)=51.927 temperature=3.634 | | Etotal =462.207 grad(E)=0.612 E(BOND)=72.630 E(ANGL)=59.923 | | E(DIHE)=71.428 E(IMPR)=12.282 E(VDW )=125.570 E(ELEC)=276.067 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1610.592 E(kin)=7051.112 temperature=493.434 | | Etotal =-8661.705 grad(E)=35.580 E(BOND)=2199.876 E(ANGL)=2075.475 | | E(DIHE)=1466.656 E(IMPR)=219.517 E(VDW )=281.491 E(ELEC)=-14947.834 | | E(HARM)=0.000 E(CDIH)=17.128 E(NCS )=0.000 E(NOE )=25.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1750.337 E(kin)=7123.989 temperature=498.533 | | Etotal =-8874.326 grad(E)=34.986 E(BOND)=2211.154 E(ANGL)=1983.288 | | E(DIHE)=1466.816 E(IMPR)=218.668 E(VDW )=254.601 E(ELEC)=-15052.673 | | E(HARM)=0.000 E(CDIH)=16.278 E(NCS )=0.000 E(NOE )=27.541 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.420 E(kin)=47.089 temperature=3.295 | | Etotal =88.791 grad(E)=0.250 E(BOND)=36.809 E(ANGL)=37.214 | | E(DIHE)=11.676 E(IMPR)=7.974 E(VDW )=18.817 E(ELEC)=51.781 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=4.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1542.301 E(kin)=7149.569 temperature=500.324 | | Etotal =-8691.870 grad(E)=35.070 E(BOND)=2233.786 E(ANGL)=2053.313 | | E(DIHE)=1504.183 E(IMPR)=222.136 E(VDW )=346.649 E(ELEC)=-15098.331 | | E(HARM)=0.000 E(CDIH)=17.485 E(NCS )=0.000 E(NOE )=28.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=460.608 E(kin)=51.977 temperature=3.637 | | Etotal =457.165 grad(E)=0.605 E(BOND)=71.996 E(ANGL)=60.559 | | E(DIHE)=70.757 E(IMPR)=12.200 E(VDW )=124.847 E(ELEC)=272.550 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=6.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1730.830 E(kin)=7126.004 temperature=498.675 | | Etotal =-8856.834 grad(E)=35.427 E(BOND)=2186.233 E(ANGL)=2048.991 | | E(DIHE)=1443.417 E(IMPR)=234.300 E(VDW )=272.057 E(ELEC)=-15080.740 | | E(HARM)=0.000 E(CDIH)=18.923 E(NCS )=0.000 E(NOE )=19.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1656.986 E(kin)=7162.327 temperature=501.216 | | Etotal =-8819.313 grad(E)=35.088 E(BOND)=2231.799 E(ANGL)=2032.630 | | E(DIHE)=1453.800 E(IMPR)=217.168 E(VDW )=265.450 E(ELEC)=-15068.340 | | E(HARM)=0.000 E(CDIH)=20.073 E(NCS )=0.000 E(NOE )=28.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.022 E(kin)=42.626 temperature=2.983 | | Etotal =75.881 grad(E)=0.361 E(BOND)=40.566 E(ANGL)=35.176 | | E(DIHE)=8.708 E(IMPR)=10.539 E(VDW )=17.972 E(ELEC)=55.329 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1545.319 E(kin)=7149.905 temperature=500.347 | | Etotal =-8695.224 grad(E)=35.071 E(BOND)=2233.734 E(ANGL)=2052.769 | | E(DIHE)=1502.857 E(IMPR)=222.006 E(VDW )=344.512 E(ELEC)=-15097.541 | | E(HARM)=0.000 E(CDIH)=17.553 E(NCS )=0.000 E(NOE )=28.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=454.985 E(kin)=51.793 temperature=3.624 | | Etotal =451.738 grad(E)=0.600 E(BOND)=71.347 E(ANGL)=60.120 | | E(DIHE)=70.298 E(IMPR)=12.185 E(VDW )=123.911 E(ELEC)=269.133 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1798.110 E(kin)=7128.538 temperature=498.852 | | Etotal =-8926.648 grad(E)=34.884 E(BOND)=2223.034 E(ANGL)=2022.583 | | E(DIHE)=1447.539 E(IMPR)=224.024 E(VDW )=208.775 E(ELEC)=-15094.896 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=27.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.083 E(kin)=7152.392 temperature=500.521 | | Etotal =-8937.475 grad(E)=34.883 E(BOND)=2211.412 E(ANGL)=2013.965 | | E(DIHE)=1444.860 E(IMPR)=218.323 E(VDW )=179.190 E(ELEC)=-15055.679 | | E(HARM)=0.000 E(CDIH)=22.058 E(NCS )=0.000 E(NOE )=28.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.177 E(kin)=48.137 temperature=3.369 | | Etotal =56.452 grad(E)=0.388 E(BOND)=37.050 E(ANGL)=39.791 | | E(DIHE)=8.241 E(IMPR)=5.435 E(VDW )=27.924 E(ELEC)=28.036 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1551.467 E(kin)=7149.969 temperature=500.352 | | Etotal =-8701.436 grad(E)=35.066 E(BOND)=2233.161 E(ANGL)=2051.774 | | E(DIHE)=1501.370 E(IMPR)=221.911 E(VDW )=340.273 E(ELEC)=-15096.468 | | E(HARM)=0.000 E(CDIH)=17.669 E(NCS )=0.000 E(NOE )=28.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=450.746 E(kin)=51.704 temperature=3.618 | | Etotal =447.641 grad(E)=0.596 E(BOND)=70.764 E(ANGL)=59.999 | | E(DIHE)=70.007 E(IMPR)=12.073 E(VDW )=125.152 E(ELEC)=265.780 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=6.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1697.958 E(kin)=7191.129 temperature=503.232 | | Etotal =-8889.087 grad(E)=34.729 E(BOND)=2194.868 E(ANGL)=2043.142 | | E(DIHE)=1465.708 E(IMPR)=237.018 E(VDW )=367.347 E(ELEC)=-15240.234 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=31.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.035 E(kin)=7133.843 temperature=499.223 | | Etotal =-8936.878 grad(E)=34.910 E(BOND)=2224.528 E(ANGL)=1990.438 | | E(DIHE)=1468.217 E(IMPR)=238.632 E(VDW )=322.125 E(ELEC)=-15230.204 | | E(HARM)=0.000 E(CDIH)=18.292 E(NCS )=0.000 E(NOE )=31.094 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.038 E(kin)=53.048 temperature=3.712 | | Etotal =75.804 grad(E)=0.174 E(BOND)=25.789 E(ANGL)=34.641 | | E(DIHE)=8.114 E(IMPR)=8.607 E(VDW )=50.305 E(ELEC)=54.839 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=5.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1557.756 E(kin)=7149.566 temperature=500.323 | | Etotal =-8707.322 grad(E)=35.062 E(BOND)=2232.945 E(ANGL)=2050.241 | | E(DIHE)=1500.541 E(IMPR)=222.329 E(VDW )=339.820 E(ELEC)=-15099.811 | | E(HARM)=0.000 E(CDIH)=17.684 E(NCS )=0.000 E(NOE )=28.929 | | 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 2000 steps ----------------------- | E(kin)+E(total)=446.875 E(kin)=51.799 temperature=3.625 | | Etotal =443.698 grad(E)=0.590 E(BOND)=70.006 E(ANGL)=60.263 | | E(DIHE)=69.331 E(IMPR)=12.279 E(VDW )=123.866 E(ELEC)=263.409 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=6.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4794 SELRPN: 0 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.00875 -0.02291 -0.02021 ang. mom. [amu A/ps] : 13269.48149 -44709.23881 186639.68586 kin. ener. [Kcal/mol] : 0.28931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 12514 exclusions, 4287 interactions(1-4) and 8227 GB exclusions NBONDS: found 564718 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)=-632.292 E(kin)=7167.746 temperature=501.596 | | Etotal =-7800.038 grad(E)=34.258 E(BOND)=2154.023 E(ANGL)=2101.089 | | E(DIHE)=2442.847 E(IMPR)=331.825 E(VDW )=367.347 E(ELEC)=-15240.234 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=31.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-788.496 E(kin)=7151.939 temperature=500.489 | | Etotal =-7940.435 grad(E)=35.134 E(BOND)=2250.877 E(ANGL)=2056.104 | | E(DIHE)=2309.450 E(IMPR)=284.124 E(VDW )=196.079 E(ELEC)=-15088.873 | | E(HARM)=0.000 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=35.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-706.586 E(kin)=7166.069 temperature=501.478 | | Etotal =-7872.654 grad(E)=35.542 E(BOND)=2273.547 E(ANGL)=2081.338 | | E(DIHE)=2340.509 E(IMPR)=305.646 E(VDW )=271.783 E(ELEC)=-15187.674 | | E(HARM)=0.000 E(CDIH)=16.336 E(NCS )=0.000 E(NOE )=25.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.139 E(kin)=76.841 temperature=5.377 | | Etotal =125.970 grad(E)=0.555 E(BOND)=47.248 E(ANGL)=52.205 | | E(DIHE)=32.022 E(IMPR)=12.443 E(VDW )=61.481 E(ELEC)=67.774 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=4.328 | | 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 565644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-882.704 E(kin)=7203.197 temperature=504.076 | | Etotal =-8085.901 grad(E)=35.397 E(BOND)=2222.329 E(ANGL)=2031.688 | | E(DIHE)=2318.745 E(IMPR)=266.180 E(VDW )=202.067 E(ELEC)=-15160.799 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=27.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-816.091 E(kin)=7159.744 temperature=501.036 | | Etotal =-7975.835 grad(E)=35.364 E(BOND)=2244.337 E(ANGL)=2040.327 | | E(DIHE)=2302.643 E(IMPR)=279.474 E(VDW )=208.246 E(ELEC)=-15097.858 | | E(HARM)=0.000 E(CDIH)=14.346 E(NCS )=0.000 E(NOE )=32.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.888 E(kin)=42.981 temperature=3.008 | | Etotal =59.911 grad(E)=0.307 E(BOND)=31.393 E(ANGL)=41.248 | | E(DIHE)=14.049 E(IMPR)=11.391 E(VDW )=36.884 E(ELEC)=64.102 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-761.339 E(kin)=7162.906 temperature=501.257 | | Etotal =-7924.245 grad(E)=35.453 E(BOND)=2258.942 E(ANGL)=2060.833 | | E(DIHE)=2321.576 E(IMPR)=292.560 E(VDW )=240.015 E(ELEC)=-15142.766 | | E(HARM)=0.000 E(CDIH)=15.341 E(NCS )=0.000 E(NOE )=29.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.570 E(kin)=62.337 temperature=4.362 | | Etotal =111.312 grad(E)=0.457 E(BOND)=42.688 E(ANGL)=51.321 | | E(DIHE)=31.143 E(IMPR)=17.707 E(VDW )=59.828 E(ELEC)=79.799 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=6.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-885.652 E(kin)=7098.498 temperature=496.750 | | Etotal =-7984.150 grad(E)=35.745 E(BOND)=2255.187 E(ANGL)=2066.260 | | E(DIHE)=2324.015 E(IMPR)=249.492 E(VDW )=116.691 E(ELEC)=-15060.947 | | E(HARM)=0.000 E(CDIH)=21.001 E(NCS )=0.000 E(NOE )=44.153 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-886.815 E(kin)=7144.061 temperature=499.938 | | Etotal =-8030.876 grad(E)=35.222 E(BOND)=2226.535 E(ANGL)=2024.348 | | E(DIHE)=2314.406 E(IMPR)=267.603 E(VDW )=188.061 E(ELEC)=-15098.378 | | E(HARM)=0.000 E(CDIH)=14.740 E(NCS )=0.000 E(NOE )=31.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.666 E(kin)=48.974 temperature=3.427 | | Etotal =53.062 grad(E)=0.294 E(BOND)=37.439 E(ANGL)=35.686 | | E(DIHE)=9.774 E(IMPR)=6.632 E(VDW )=32.457 E(ELEC)=28.159 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-803.164 E(kin)=7156.625 temperature=500.817 | | Etotal =-7959.789 grad(E)=35.376 E(BOND)=2248.140 E(ANGL)=2048.671 | | E(DIHE)=2319.186 E(IMPR)=284.241 E(VDW )=222.697 E(ELEC)=-15127.970 | | E(HARM)=0.000 E(CDIH)=15.141 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 150 steps ----------------------- | E(kin)+E(total)=99.120 E(kin)=58.898 temperature=4.122 | | Etotal =108.284 grad(E)=0.424 E(BOND)=43.766 E(ANGL)=49.761 | | E(DIHE)=26.265 E(IMPR)=19.029 E(VDW )=57.769 E(ELEC)=70.338 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=6.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-860.809 E(kin)=7144.862 temperature=499.994 | | Etotal =-8005.671 grad(E)=35.130 E(BOND)=2197.197 E(ANGL)=2077.901 | | E(DIHE)=2324.056 E(IMPR)=255.354 E(VDW )=272.510 E(ELEC)=-15181.896 | | E(HARM)=0.000 E(CDIH)=22.845 E(NCS )=0.000 E(NOE )=26.362 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-878.529 E(kin)=7141.480 temperature=499.758 | | Etotal =-8020.009 grad(E)=35.151 E(BOND)=2217.608 E(ANGL)=2059.752 | | E(DIHE)=2318.508 E(IMPR)=255.972 E(VDW )=212.024 E(ELEC)=-15132.368 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=30.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.777 E(kin)=39.314 temperature=2.751 | | Etotal =41.553 grad(E)=0.251 E(BOND)=43.559 E(ANGL)=25.324 | | E(DIHE)=8.618 E(IMPR)=7.343 E(VDW )=35.975 E(ELEC)=46.769 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=4.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-822.005 E(kin)=7152.838 temperature=500.552 | | Etotal =-7974.844 grad(E)=35.320 E(BOND)=2240.507 E(ANGL)=2051.441 | | E(DIHE)=2319.017 E(IMPR)=277.174 E(VDW )=220.029 E(ELEC)=-15129.070 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=30.111 | | 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 200 steps ----------------------- | E(kin)+E(total)=92.217 E(kin)=55.056 temperature=3.853 | | Etotal =99.528 grad(E)=0.400 E(BOND)=45.670 E(ANGL)=45.172 | | E(DIHE)=23.152 E(IMPR)=20.854 E(VDW )=53.365 E(ELEC)=65.277 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=5.826 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.02104 0.06606 -0.04663 ang. mom. [amu A/ps] : -24219.17509 -56187.73606 -61748.24148 kin. ener. [Kcal/mol] : 1.99973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-1138.302 E(kin)=6740.974 temperature=471.730 | | Etotal =-7879.275 grad(E)=34.691 E(BOND)=2158.136 E(ANGL)=2141.216 | | E(DIHE)=2324.056 E(IMPR)=357.495 E(VDW )=272.510 E(ELEC)=-15181.896 | | E(HARM)=0.000 E(CDIH)=22.845 E(NCS )=0.000 E(NOE )=26.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1462.752 E(kin)=6694.373 temperature=468.469 | | Etotal =-8157.124 grad(E)=35.028 E(BOND)=2210.365 E(ANGL)=1952.138 | | E(DIHE)=2300.346 E(IMPR)=308.950 E(VDW )=278.562 E(ELEC)=-15246.381 | | E(HARM)=0.000 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=24.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1371.584 E(kin)=6827.569 temperature=477.790 | | Etotal =-8199.153 grad(E)=34.562 E(BOND)=2159.819 E(ANGL)=1953.677 | | E(DIHE)=2303.606 E(IMPR)=307.103 E(VDW )=280.079 E(ELEC)=-15246.105 | | E(HARM)=0.000 E(CDIH)=17.188 E(NCS )=0.000 E(NOE )=25.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.234 E(kin)=68.830 temperature=4.817 | | Etotal =101.993 grad(E)=0.385 E(BOND)=42.874 E(ANGL)=45.887 | | E(DIHE)=16.945 E(IMPR)=16.403 E(VDW )=18.219 E(ELEC)=19.338 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=5.871 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1381.891 E(kin)=6810.531 temperature=476.598 | | Etotal =-8192.421 grad(E)=34.983 E(BOND)=2120.403 E(ANGL)=1963.366 | | E(DIHE)=2285.632 E(IMPR)=290.753 E(VDW )=197.190 E(ELEC)=-15100.547 | | E(HARM)=0.000 E(CDIH)=23.355 E(NCS )=0.000 E(NOE )=27.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1425.364 E(kin)=6780.880 temperature=474.523 | | Etotal =-8206.244 grad(E)=34.525 E(BOND)=2141.616 E(ANGL)=1941.809 | | E(DIHE)=2289.448 E(IMPR)=297.548 E(VDW )=232.797 E(ELEC)=-15153.162 | | E(HARM)=0.000 E(CDIH)=15.772 E(NCS )=0.000 E(NOE )=27.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.118 E(kin)=48.401 temperature=3.387 | | Etotal =57.127 grad(E)=0.422 E(BOND)=41.682 E(ANGL)=34.046 | | E(DIHE)=7.086 E(IMPR)=9.712 E(VDW )=40.012 E(ELEC)=51.830 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1398.474 E(kin)=6804.225 temperature=476.157 | | Etotal =-8202.698 grad(E)=34.543 E(BOND)=2150.717 E(ANGL)=1947.743 | | E(DIHE)=2296.527 E(IMPR)=302.326 E(VDW )=256.438 E(ELEC)=-15199.634 | | E(HARM)=0.000 E(CDIH)=16.480 E(NCS )=0.000 E(NOE )=26.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=89.060 E(kin)=63.915 temperature=4.473 | | Etotal =82.738 grad(E)=0.404 E(BOND)=43.251 E(ANGL)=40.836 | | E(DIHE)=14.792 E(IMPR)=14.301 E(VDW )=39.056 E(ELEC)=60.743 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1439.726 E(kin)=6792.414 temperature=475.330 | | Etotal =-8232.141 grad(E)=34.613 E(BOND)=2138.046 E(ANGL)=1979.004 | | E(DIHE)=2282.617 E(IMPR)=292.185 E(VDW )=123.993 E(ELEC)=-15094.620 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=38.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1412.635 E(kin)=6794.722 temperature=475.492 | | Etotal =-8207.357 grad(E)=34.466 E(BOND)=2148.408 E(ANGL)=1944.529 | | E(DIHE)=2289.504 E(IMPR)=295.397 E(VDW )=187.854 E(ELEC)=-15113.541 | | E(HARM)=0.000 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=26.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.013 E(kin)=51.987 temperature=3.638 | | Etotal =53.737 grad(E)=0.378 E(BOND)=40.124 E(ANGL)=34.879 | | E(DIHE)=12.459 E(IMPR)=7.829 E(VDW )=59.485 E(ELEC)=54.203 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=5.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1403.194 E(kin)=6801.057 temperature=475.935 | | Etotal =-8204.251 grad(E)=34.518 E(BOND)=2149.948 E(ANGL)=1946.672 | | E(DIHE)=2294.186 E(IMPR)=300.016 E(VDW )=233.577 E(ELEC)=-15170.936 | | E(HARM)=0.000 E(CDIH)=15.637 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=73.470 E(kin)=60.368 temperature=4.225 | | Etotal =74.371 grad(E)=0.397 E(BOND)=42.248 E(ANGL)=38.981 | | E(DIHE)=14.442 E(IMPR)=12.940 E(VDW )=56.936 E(ELEC)=71.318 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=5.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1579.751 E(kin)=6854.269 temperature=479.659 | | Etotal =-8434.020 grad(E)=34.202 E(BOND)=2114.582 E(ANGL)=1938.912 | | E(DIHE)=2289.843 E(IMPR)=294.290 E(VDW )=183.126 E(ELEC)=-15296.950 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=32.122 | | 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)=-1497.761 E(kin)=6805.969 temperature=476.279 | | Etotal =-8303.731 grad(E)=34.328 E(BOND)=2133.226 E(ANGL)=1955.738 | | E(DIHE)=2295.625 E(IMPR)=306.505 E(VDW )=172.707 E(ELEC)=-15211.330 | | E(HARM)=0.000 E(CDIH)=16.222 E(NCS )=0.000 E(NOE )=27.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.166 E(kin)=50.122 temperature=3.508 | | Etotal =65.932 grad(E)=0.297 E(BOND)=46.949 E(ANGL)=36.898 | | E(DIHE)=11.583 E(IMPR)=8.369 E(VDW )=25.621 E(ELEC)=80.475 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1426.836 E(kin)=6802.285 temperature=476.021 | | Etotal =-8229.121 grad(E)=34.470 E(BOND)=2145.767 E(ANGL)=1948.938 | | E(DIHE)=2294.546 E(IMPR)=301.638 E(VDW )=218.359 E(ELEC)=-15181.034 | | E(HARM)=0.000 E(CDIH)=15.784 E(NCS )=0.000 E(NOE )=26.881 | | 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 200 steps ----------------------- | E(kin)+E(total)=77.913 E(kin)=58.016 temperature=4.060 | | Etotal =84.206 grad(E)=0.384 E(BOND)=44.070 E(ANGL)=38.671 | | E(DIHE)=13.797 E(IMPR)=12.287 E(VDW )=57.359 E(ELEC)=75.761 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=5.353 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.00810 0.03381 -0.01204 ang. mom. [amu A/ps] : -33.22828 -63979.31348 95768.45997 kin. ener. [Kcal/mol] : 0.38768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-1854.703 E(kin)=6446.604 temperature=451.130 | | Etotal =-8301.307 grad(E)=33.771 E(BOND)=2073.087 E(ANGL)=1995.404 | | E(DIHE)=2289.843 E(IMPR)=412.006 E(VDW )=183.126 E(ELEC)=-15296.950 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=32.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2163.620 E(kin)=6417.647 temperature=449.104 | | Etotal =-8581.266 grad(E)=33.451 E(BOND)=2044.400 E(ANGL)=1898.216 | | E(DIHE)=2249.818 E(IMPR)=323.571 E(VDW )=239.285 E(ELEC)=-15365.335 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=19.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2082.527 E(kin)=6467.664 temperature=452.604 | | Etotal =-8550.191 grad(E)=33.584 E(BOND)=2065.464 E(ANGL)=1873.819 | | E(DIHE)=2273.805 E(IMPR)=348.116 E(VDW )=175.583 E(ELEC)=-15329.206 | | E(HARM)=0.000 E(CDIH)=16.301 E(NCS )=0.000 E(NOE )=25.927 | | 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 50 steps ----------------------- | E(kin)+E(total)=97.310 E(kin)=53.938 temperature=3.775 | | Etotal =75.678 grad(E)=0.261 E(BOND)=43.494 E(ANGL)=42.549 | | E(DIHE)=18.852 E(IMPR)=21.390 E(VDW )=46.151 E(ELEC)=48.284 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=3.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2124.686 E(kin)=6437.789 temperature=450.514 | | Etotal =-8562.475 grad(E)=34.045 E(BOND)=2140.746 E(ANGL)=1818.339 | | E(DIHE)=2253.505 E(IMPR)=313.145 E(VDW )=286.617 E(ELEC)=-15415.172 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=29.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2135.254 E(kin)=6428.407 temperature=449.857 | | Etotal =-8563.661 grad(E)=33.522 E(BOND)=2067.641 E(ANGL)=1840.085 | | E(DIHE)=2266.044 E(IMPR)=313.043 E(VDW )=224.749 E(ELEC)=-15314.948 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=27.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.114 E(kin)=50.535 temperature=3.536 | | Etotal =61.931 grad(E)=0.336 E(BOND)=49.017 E(ANGL)=33.046 | | E(DIHE)=8.910 E(IMPR)=15.531 E(VDW )=37.097 E(ELEC)=53.337 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=3.207 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2108.890 E(kin)=6448.036 temperature=451.231 | | Etotal =-8556.926 grad(E)=33.553 E(BOND)=2066.553 E(ANGL)=1856.952 | | E(DIHE)=2269.924 E(IMPR)=330.579 E(VDW )=200.166 E(ELEC)=-15322.077 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=26.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=79.214 E(kin)=55.828 temperature=3.907 | | Etotal =69.474 grad(E)=0.302 E(BOND)=46.350 E(ANGL)=41.662 | | E(DIHE)=15.246 E(IMPR)=25.630 E(VDW )=48.553 E(ELEC)=51.370 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2137.933 E(kin)=6437.400 temperature=450.486 | | Etotal =-8575.333 grad(E)=33.832 E(BOND)=2113.980 E(ANGL)=1851.104 | | E(DIHE)=2275.989 E(IMPR)=305.997 E(VDW )=300.977 E(ELEC)=-15463.774 | | E(HARM)=0.000 E(CDIH)=23.119 E(NCS )=0.000 E(NOE )=17.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.604 E(kin)=6431.617 temperature=450.082 | | Etotal =-8592.221 grad(E)=33.488 E(BOND)=2068.007 E(ANGL)=1843.316 | | E(DIHE)=2268.126 E(IMPR)=310.352 E(VDW )=297.521 E(ELEC)=-15420.077 | | E(HARM)=0.000 E(CDIH)=13.839 E(NCS )=0.000 E(NOE )=26.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.837 E(kin)=38.566 temperature=2.699 | | Etotal =43.352 grad(E)=0.323 E(BOND)=37.664 E(ANGL)=37.150 | | E(DIHE)=8.495 E(IMPR)=6.961 E(VDW )=20.944 E(ELEC)=30.712 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2126.128 E(kin)=6442.563 temperature=450.848 | | Etotal =-8568.691 grad(E)=33.531 E(BOND)=2067.037 E(ANGL)=1852.406 | | E(DIHE)=2269.325 E(IMPR)=323.837 E(VDW )=232.618 E(ELEC)=-15354.744 | | E(HARM)=0.000 E(CDIH)=14.034 E(NCS )=0.000 E(NOE )=26.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=70.260 E(kin)=51.318 temperature=3.591 | | Etotal =64.196 grad(E)=0.311 E(BOND)=43.653 E(ANGL)=40.725 | | E(DIHE)=13.407 E(IMPR)=23.346 E(VDW )=61.838 E(ELEC)=64.868 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=3.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2129.773 E(kin)=6391.355 temperature=447.264 | | Etotal =-8521.128 grad(E)=33.762 E(BOND)=2124.379 E(ANGL)=1833.340 | | E(DIHE)=2274.542 E(IMPR)=291.895 E(VDW )=301.223 E(ELEC)=-15398.233 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=35.866 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.647 E(kin)=6428.076 temperature=449.834 | | Etotal =-8623.723 grad(E)=33.433 E(BOND)=2064.202 E(ANGL)=1822.813 | | E(DIHE)=2274.916 E(IMPR)=295.389 E(VDW )=247.813 E(ELEC)=-15369.415 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=26.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.869 E(kin)=45.877 temperature=3.210 | | Etotal =52.899 grad(E)=0.249 E(BOND)=31.691 E(ANGL)=30.999 | | E(DIHE)=6.231 E(IMPR)=9.148 E(VDW )=27.088 E(ELEC)=27.624 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=5.490 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2143.508 E(kin)=6438.941 temperature=450.594 | | Etotal =-8582.449 grad(E)=33.506 E(BOND)=2066.329 E(ANGL)=1845.008 | | E(DIHE)=2270.723 E(IMPR)=316.725 E(VDW )=236.417 E(ELEC)=-15358.412 | | E(HARM)=0.000 E(CDIH)=14.154 E(NCS )=0.000 E(NOE )=26.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=69.301 E(kin)=50.405 temperature=3.527 | | Etotal =66.017 grad(E)=0.300 E(BOND)=41.009 E(ANGL)=40.599 | | E(DIHE)=12.263 E(IMPR)=24.113 E(VDW )=55.630 E(ELEC)=58.198 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=4.331 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : 0.08207 0.03604 -0.03308 ang. mom. [amu A/ps] : 25578.91452 57331.59189 -79920.47996 kin. ener. [Kcal/mol] : 2.61511 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-2338.961 E(kin)=6045.799 temperature=423.082 | | Etotal =-8384.760 grad(E)=33.447 E(BOND)=2087.348 E(ANGL)=1889.981 | | E(DIHE)=2274.542 E(IMPR)=408.654 E(VDW )=301.223 E(ELEC)=-15398.233 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=35.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 566423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2837.976 E(kin)=6110.321 temperature=427.597 | | Etotal =-8948.296 grad(E)=32.366 E(BOND)=2016.947 E(ANGL)=1737.215 | | E(DIHE)=2278.302 E(IMPR)=356.219 E(VDW )=316.572 E(ELEC)=-15695.557 | | E(HARM)=0.000 E(CDIH)=15.906 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2614.691 E(kin)=6135.247 temperature=429.342 | | Etotal =-8749.939 grad(E)=32.773 E(BOND)=2010.863 E(ANGL)=1770.901 | | E(DIHE)=2278.931 E(IMPR)=353.002 E(VDW )=247.984 E(ELEC)=-15455.274 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=28.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.653 E(kin)=39.739 temperature=2.781 | | Etotal =134.151 grad(E)=0.300 E(BOND)=36.499 E(ANGL)=43.286 | | E(DIHE)=6.168 E(IMPR)=18.422 E(VDW )=41.579 E(ELEC)=120.641 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2848.452 E(kin)=6092.062 temperature=426.320 | | Etotal =-8940.514 grad(E)=32.402 E(BOND)=2033.205 E(ANGL)=1781.221 | | E(DIHE)=2279.397 E(IMPR)=348.797 E(VDW )=333.387 E(ELEC)=-15751.875 | | E(HARM)=0.000 E(CDIH)=16.440 E(NCS )=0.000 E(NOE )=18.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2888.941 E(kin)=6074.242 temperature=425.073 | | Etotal =-8963.183 grad(E)=32.386 E(BOND)=1980.424 E(ANGL)=1720.858 | | E(DIHE)=2272.170 E(IMPR)=346.543 E(VDW )=364.457 E(ELEC)=-15688.696 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=27.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.911 E(kin)=36.334 temperature=2.543 | | Etotal =45.763 grad(E)=0.164 E(BOND)=33.523 E(ANGL)=29.505 | | E(DIHE)=9.660 E(IMPR)=8.914 E(VDW )=16.234 E(ELEC)=39.972 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=3.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2751.816 E(kin)=6104.745 temperature=427.207 | | Etotal =-8856.561 grad(E)=32.580 E(BOND)=1995.643 E(ANGL)=1745.880 | | E(DIHE)=2275.550 E(IMPR)=349.773 E(VDW )=306.220 E(ELEC)=-15571.985 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=28.182 | | E(COUP)=0.000 E(CARB)=0.000 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)=172.327 E(kin)=48.786 temperature=3.414 | | Etotal =146.334 grad(E)=0.309 E(BOND)=38.205 E(ANGL)=44.701 | | E(DIHE)=8.781 E(IMPR)=14.827 E(VDW )=66.240 E(ELEC)=147.301 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=3.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2899.504 E(kin)=6049.485 temperature=423.340 | | Etotal =-8948.989 grad(E)=32.258 E(BOND)=2035.045 E(ANGL)=1711.708 | | E(DIHE)=2287.986 E(IMPR)=311.990 E(VDW )=331.019 E(ELEC)=-15661.491 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=21.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2891.581 E(kin)=6077.741 temperature=425.318 | | Etotal =-8969.322 grad(E)=32.340 E(BOND)=1971.335 E(ANGL)=1739.642 | | E(DIHE)=2286.085 E(IMPR)=330.415 E(VDW )=308.195 E(ELEC)=-15650.052 | | E(HARM)=0.000 E(CDIH)=15.092 E(NCS )=0.000 E(NOE )=29.967 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.073 E(kin)=32.176 temperature=2.252 | | Etotal =30.958 grad(E)=0.205 E(BOND)=34.486 E(ANGL)=23.353 | | E(DIHE)=9.224 E(IMPR)=12.874 E(VDW )=19.125 E(ELEC)=36.606 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2798.404 E(kin)=6095.744 temperature=426.577 | | Etotal =-8894.148 grad(E)=32.500 E(BOND)=1987.540 E(ANGL)=1743.800 | | E(DIHE)=2279.062 E(IMPR)=343.320 E(VDW )=306.878 E(ELEC)=-15598.008 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=28.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.643 E(kin)=45.759 temperature=3.202 | | Etotal =131.988 grad(E)=0.301 E(BOND)=38.740 E(ANGL)=39.020 | | E(DIHE)=10.219 E(IMPR)=16.884 E(VDW )=55.208 E(ELEC)=127.538 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=5.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2969.762 E(kin)=6116.309 temperature=428.017 | | Etotal =-9086.071 grad(E)=32.122 E(BOND)=1973.154 E(ANGL)=1736.261 | | E(DIHE)=2277.250 E(IMPR)=315.420 E(VDW )=345.846 E(ELEC)=-15773.474 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=24.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2897.038 E(kin)=6084.136 temperature=425.765 | | Etotal =-8981.174 grad(E)=32.405 E(BOND)=1983.622 E(ANGL)=1728.276 | | E(DIHE)=2283.910 E(IMPR)=325.945 E(VDW )=340.576 E(ELEC)=-15682.557 | | E(HARM)=0.000 E(CDIH)=14.935 E(NCS )=0.000 E(NOE )=24.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.142 E(kin)=29.364 temperature=2.055 | | Etotal =45.007 grad(E)=0.135 E(BOND)=22.168 E(ANGL)=20.465 | | E(DIHE)=7.274 E(IMPR)=9.783 E(VDW )=20.109 E(ELEC)=43.529 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2823.063 E(kin)=6092.842 temperature=426.374 | | Etotal =-8915.904 grad(E)=32.476 E(BOND)=1986.561 E(ANGL)=1739.919 | | E(DIHE)=2280.274 E(IMPR)=338.976 E(VDW )=315.303 E(ELEC)=-15619.145 | | E(HARM)=0.000 E(CDIH)=14.595 E(NCS )=0.000 E(NOE )=27.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.909 E(kin)=42.558 temperature=2.978 | | Etotal =122.442 grad(E)=0.272 E(BOND)=35.374 E(ANGL)=35.942 | | E(DIHE)=9.795 E(IMPR)=17.156 E(VDW )=50.990 E(ELEC)=118.379 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=5.631 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.04209 0.01504 0.00055 ang. mom. [amu A/ps] : -11151.75436-134734.82377 -86763.71042 kin. ener. [Kcal/mol] : 0.57232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-3165.779 E(kin)=5778.671 temperature=404.389 | | Etotal =-8944.451 grad(E)=31.888 E(BOND)=1935.767 E(ANGL)=1789.101 | | E(DIHE)=2277.250 E(IMPR)=441.588 E(VDW )=345.846 E(ELEC)=-15773.474 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=24.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3534.747 E(kin)=5751.209 temperature=402.467 | | Etotal =-9285.956 grad(E)=31.231 E(BOND)=1949.438 E(ANGL)=1623.715 | | E(DIHE)=2301.422 E(IMPR)=346.667 E(VDW )=395.889 E(ELEC)=-15944.932 | | E(HARM)=0.000 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=26.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3428.869 E(kin)=5760.294 temperature=403.103 | | Etotal =-9189.163 grad(E)=31.348 E(BOND)=1911.480 E(ANGL)=1672.033 | | E(DIHE)=2295.974 E(IMPR)=365.667 E(VDW )=313.084 E(ELEC)=-15788.863 | | E(HARM)=0.000 E(CDIH)=14.484 E(NCS )=0.000 E(NOE )=26.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.251 E(kin)=50.365 temperature=3.525 | | Etotal =87.122 grad(E)=0.261 E(BOND)=42.269 E(ANGL)=43.604 | | E(DIHE)=6.483 E(IMPR)=21.066 E(VDW )=50.873 E(ELEC)=63.263 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3739.480 E(kin)=5744.050 temperature=401.966 | | Etotal =-9483.530 grad(E)=31.205 E(BOND)=1938.351 E(ANGL)=1643.644 | | E(DIHE)=2290.391 E(IMPR)=337.138 E(VDW )=338.061 E(ELEC)=-16065.835 | | E(HARM)=0.000 E(CDIH)=10.970 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)=-3677.654 E(kin)=5742.239 temperature=401.839 | | Etotal =-9419.894 grad(E)=31.052 E(BOND)=1876.237 E(ANGL)=1637.546 | | E(DIHE)=2302.410 E(IMPR)=359.375 E(VDW )=331.748 E(ELEC)=-15967.526 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=27.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.855 E(kin)=48.673 temperature=3.406 | | Etotal =51.254 grad(E)=0.194 E(BOND)=39.781 E(ANGL)=27.548 | | E(DIHE)=10.064 E(IMPR)=14.984 E(VDW )=17.310 E(ELEC)=32.588 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=3.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3553.262 E(kin)=5751.267 temperature=402.471 | | Etotal =-9304.528 grad(E)=31.200 E(BOND)=1893.859 E(ANGL)=1654.789 | | E(DIHE)=2299.192 E(IMPR)=362.521 E(VDW )=322.416 E(ELEC)=-15878.195 | | E(HARM)=0.000 E(CDIH)=13.767 E(NCS )=0.000 E(NOE )=27.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.678 E(kin)=50.342 temperature=3.523 | | Etotal =135.712 grad(E)=0.273 E(BOND)=44.666 E(ANGL)=40.341 | | E(DIHE)=9.056 E(IMPR)=18.548 E(VDW )=39.127 E(ELEC)=102.529 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3858.419 E(kin)=5839.405 temperature=408.639 | | Etotal =-9697.823 grad(E)=30.479 E(BOND)=1843.690 E(ANGL)=1564.629 | | E(DIHE)=2283.405 E(IMPR)=323.261 E(VDW )=395.744 E(ELEC)=-16141.413 | | E(HARM)=0.000 E(CDIH)=8.871 E(NCS )=0.000 E(NOE )=23.990 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3794.990 E(kin)=5731.665 temperature=401.099 | | Etotal =-9526.655 grad(E)=30.911 E(BOND)=1869.800 E(ANGL)=1615.887 | | E(DIHE)=2280.752 E(IMPR)=330.806 E(VDW )=406.085 E(ELEC)=-16073.795 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=29.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.380 E(kin)=42.927 temperature=3.004 | | Etotal =55.232 grad(E)=0.190 E(BOND)=45.724 E(ANGL)=35.324 | | E(DIHE)=8.743 E(IMPR)=12.222 E(VDW )=26.997 E(ELEC)=39.797 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3633.838 E(kin)=5744.733 temperature=402.014 | | Etotal =-9378.571 grad(E)=31.104 E(BOND)=1885.839 E(ANGL)=1641.822 | | E(DIHE)=2293.045 E(IMPR)=351.949 E(VDW )=350.306 E(ELEC)=-15943.395 | | E(HARM)=0.000 E(CDIH)=13.874 E(NCS )=0.000 E(NOE )=27.989 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.265 E(kin)=48.879 temperature=3.421 | | Etotal =155.756 grad(E)=0.284 E(BOND)=46.428 E(ANGL)=42.862 | | E(DIHE)=12.479 E(IMPR)=22.420 E(VDW )=53.097 E(ELEC)=126.642 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3849.648 E(kin)=5739.980 temperature=401.681 | | Etotal =-9589.628 grad(E)=30.925 E(BOND)=1887.941 E(ANGL)=1599.252 | | E(DIHE)=2280.824 E(IMPR)=337.483 E(VDW )=385.385 E(ELEC)=-16115.107 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=27.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3871.829 E(kin)=5713.549 temperature=399.832 | | Etotal =-9585.378 grad(E)=30.786 E(BOND)=1856.994 E(ANGL)=1636.109 | | E(DIHE)=2287.080 E(IMPR)=341.206 E(VDW )=382.121 E(ELEC)=-16122.733 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=23.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.183 E(kin)=44.082 temperature=3.085 | | Etotal =48.601 grad(E)=0.198 E(BOND)=29.254 E(ANGL)=37.622 | | E(DIHE)=5.721 E(IMPR)=11.764 E(VDW )=14.753 E(ELEC)=32.398 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=2.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3693.336 E(kin)=5736.937 temperature=401.468 | | Etotal =-9430.272 grad(E)=31.024 E(BOND)=1878.628 E(ANGL)=1640.394 | | E(DIHE)=2291.554 E(IMPR)=349.263 E(VDW )=358.259 E(ELEC)=-15988.229 | | E(HARM)=0.000 E(CDIH)=12.986 E(NCS )=0.000 E(NOE )=26.872 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.780 E(kin)=49.599 temperature=3.471 | | Etotal =163.721 grad(E)=0.298 E(BOND)=44.572 E(ANGL)=41.687 | | E(DIHE)=11.473 E(IMPR)=20.815 E(VDW )=48.566 E(ELEC)=135.357 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.02798 0.01914 0.03912 ang. mom. [amu A/ps] : -16690.12460-147543.88398 125958.56268 kin. ener. [Kcal/mol] : 0.76757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-4138.155 E(kin)=5297.673 temperature=370.729 | | Etotal =-9435.828 grad(E)=30.790 E(BOND)=1854.728 E(ANGL)=1651.272 | | E(DIHE)=2280.824 E(IMPR)=472.476 E(VDW )=385.385 E(ELEC)=-16115.107 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=27.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4537.795 E(kin)=5365.759 temperature=375.493 | | Etotal =-9903.554 grad(E)=30.335 E(BOND)=1793.052 E(ANGL)=1538.195 | | E(DIHE)=2273.913 E(IMPR)=333.593 E(VDW )=411.330 E(ELEC)=-16285.615 | | E(HARM)=0.000 E(CDIH)=7.509 E(NCS )=0.000 E(NOE )=24.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4346.614 E(kin)=5409.982 temperature=378.588 | | Etotal =-9756.596 grad(E)=30.151 E(BOND)=1819.919 E(ANGL)=1547.936 | | E(DIHE)=2273.838 E(IMPR)=364.672 E(VDW )=380.991 E(ELEC)=-16179.978 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=24.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.218 E(kin)=39.882 temperature=2.791 | | Etotal =129.150 grad(E)=0.406 E(BOND)=24.803 E(ANGL)=57.581 | | E(DIHE)=12.795 E(IMPR)=26.368 E(VDW )=13.659 E(ELEC)=45.040 | | E(HARM)=0.000 E(CDIH)=3.679 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 | ------------------------------------------------------------------------------- NBONDS: found 573352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4500.440 E(kin)=5356.923 temperature=374.875 | | Etotal =-9857.363 grad(E)=29.991 E(BOND)=1828.660 E(ANGL)=1510.550 | | E(DIHE)=2268.009 E(IMPR)=334.280 E(VDW )=373.342 E(ELEC)=-16207.537 | | E(HARM)=0.000 E(CDIH)=13.844 E(NCS )=0.000 E(NOE )=21.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4513.596 E(kin)=5352.661 temperature=374.577 | | Etotal =-9866.257 grad(E)=29.955 E(BOND)=1805.575 E(ANGL)=1508.840 | | E(DIHE)=2275.432 E(IMPR)=335.551 E(VDW )=429.685 E(ELEC)=-16260.001 | | E(HARM)=0.000 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=26.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.995 E(kin)=32.180 temperature=2.252 | | Etotal =35.153 grad(E)=0.242 E(BOND)=26.598 E(ANGL)=32.995 | | E(DIHE)=4.791 E(IMPR)=9.205 E(VDW )=29.006 E(ELEC)=37.918 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4430.105 E(kin)=5381.321 temperature=376.582 | | Etotal =-9811.427 grad(E)=30.053 E(BOND)=1812.747 E(ANGL)=1528.388 | | E(DIHE)=2274.635 E(IMPR)=350.112 E(VDW )=405.338 E(ELEC)=-16219.990 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=25.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.228 E(kin)=46.201 temperature=3.233 | | Etotal =109.380 grad(E)=0.348 E(BOND)=26.698 E(ANGL)=50.835 | | E(DIHE)=9.694 E(IMPR)=24.536 E(VDW )=33.268 E(ELEC)=57.742 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=4.253 | | 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 572396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4533.670 E(kin)=5356.093 temperature=374.817 | | Etotal =-9889.763 grad(E)=29.719 E(BOND)=1830.068 E(ANGL)=1503.444 | | E(DIHE)=2272.237 E(IMPR)=320.437 E(VDW )=348.932 E(ELEC)=-16209.699 | | E(HARM)=0.000 E(CDIH)=13.001 E(NCS )=0.000 E(NOE )=31.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4489.487 E(kin)=5361.917 temperature=375.224 | | Etotal =-9851.404 grad(E)=30.020 E(BOND)=1810.402 E(ANGL)=1547.408 | | E(DIHE)=2276.027 E(IMPR)=329.771 E(VDW )=357.632 E(ELEC)=-16211.114 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=27.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.476 E(kin)=36.582 temperature=2.560 | | Etotal =46.198 grad(E)=0.231 E(BOND)=27.823 E(ANGL)=31.909 | | E(DIHE)=6.275 E(IMPR)=7.832 E(VDW )=22.270 E(ELEC)=24.142 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=3.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4449.899 E(kin)=5374.853 temperature=376.130 | | Etotal =-9824.752 grad(E)=30.042 E(BOND)=1811.965 E(ANGL)=1534.728 | | E(DIHE)=2275.099 E(IMPR)=343.332 E(VDW )=389.436 E(ELEC)=-16217.031 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=26.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.590 E(kin)=44.190 temperature=3.092 | | Etotal =95.093 grad(E)=0.314 E(BOND)=27.101 E(ANGL)=46.288 | | E(DIHE)=8.729 E(IMPR)=22.666 E(VDW )=37.535 E(ELEC)=49.341 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=4.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4540.921 E(kin)=5302.939 temperature=371.097 | | Etotal =-9843.860 grad(E)=30.150 E(BOND)=1825.717 E(ANGL)=1537.302 | | E(DIHE)=2272.110 E(IMPR)=321.166 E(VDW )=400.073 E(ELEC)=-16243.744 | | E(HARM)=0.000 E(CDIH)=14.532 E(NCS )=0.000 E(NOE )=28.983 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4546.621 E(kin)=5359.106 temperature=375.028 | | Etotal =-9905.727 grad(E)=29.982 E(BOND)=1807.398 E(ANGL)=1516.939 | | E(DIHE)=2277.836 E(IMPR)=318.485 E(VDW )=389.909 E(ELEC)=-16254.285 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=26.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.079 E(kin)=29.724 temperature=2.080 | | Etotal =35.187 grad(E)=0.171 E(BOND)=22.877 E(ANGL)=20.319 | | E(DIHE)=6.379 E(IMPR)=10.874 E(VDW )=12.319 E(ELEC)=25.413 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=4.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4474.080 E(kin)=5370.916 temperature=375.854 | | Etotal =-9844.996 grad(E)=30.027 E(BOND)=1810.823 E(ANGL)=1530.281 | | E(DIHE)=2275.783 E(IMPR)=337.120 E(VDW )=389.554 E(ELEC)=-16226.345 | | E(HARM)=0.000 E(CDIH)=11.540 E(NCS )=0.000 E(NOE )=26.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.021 E(kin)=41.617 temperature=2.912 | | Etotal =91.219 grad(E)=0.287 E(BOND)=26.184 E(ANGL)=42.065 | | E(DIHE)=8.290 E(IMPR)=23.035 E(VDW )=33.086 E(ELEC)=47.408 | | E(HARM)=0.000 E(CDIH)=3.211 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : 0.03119 0.02342 -0.05570 ang. mom. [amu A/ps] :-199108.84287 139053.13490-194991.64734 kin. ener. [Kcal/mol] : 1.32467 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-4743.898 E(kin)=4958.437 temperature=346.989 | | Etotal =-9702.335 grad(E)=30.111 E(BOND)=1789.866 E(ANGL)=1586.212 | | E(DIHE)=2272.110 E(IMPR)=449.633 E(VDW )=400.073 E(ELEC)=-16243.744 | | E(HARM)=0.000 E(CDIH)=14.532 E(NCS )=0.000 E(NOE )=28.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5207.037 E(kin)=4949.420 temperature=346.358 | | Etotal =-10156.457 grad(E)=29.042 E(BOND)=1725.782 E(ANGL)=1480.814 | | E(DIHE)=2288.009 E(IMPR)=321.866 E(VDW )=392.972 E(ELEC)=-16402.751 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=23.800 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5036.573 E(kin)=5057.276 temperature=353.906 | | Etotal =-10093.849 grad(E)=29.223 E(BOND)=1704.553 E(ANGL)=1489.287 | | E(DIHE)=2277.637 E(IMPR)=338.464 E(VDW )=364.387 E(ELEC)=-16306.894 | | E(HARM)=0.000 E(CDIH)=13.010 E(NCS )=0.000 E(NOE )=25.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.271 E(kin)=49.780 temperature=3.484 | | Etotal =135.015 grad(E)=0.281 E(BOND)=33.616 E(ANGL)=41.314 | | E(DIHE)=5.495 E(IMPR)=28.218 E(VDW )=23.427 E(ELEC)=65.413 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5179.856 E(kin)=5056.030 temperature=353.819 | | Etotal =-10235.886 grad(E)=28.667 E(BOND)=1698.931 E(ANGL)=1446.604 | | E(DIHE)=2278.267 E(IMPR)=299.966 E(VDW )=412.882 E(ELEC)=-16412.025 | | E(HARM)=0.000 E(CDIH)=13.028 E(NCS )=0.000 E(NOE )=26.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5187.228 E(kin)=4999.811 temperature=349.884 | | Etotal =-10187.038 grad(E)=29.044 E(BOND)=1699.017 E(ANGL)=1459.683 | | E(DIHE)=2285.340 E(IMPR)=318.434 E(VDW )=402.347 E(ELEC)=-16391.663 | | E(HARM)=0.000 E(CDIH)=12.004 E(NCS )=0.000 E(NOE )=27.800 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.787 E(kin)=36.474 temperature=2.552 | | Etotal =38.533 grad(E)=0.204 E(BOND)=29.767 E(ANGL)=19.939 | | E(DIHE)=12.545 E(IMPR)=11.453 E(VDW )=6.833 E(ELEC)=22.310 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=2.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5111.900 E(kin)=5028.543 temperature=351.895 | | Etotal =-10140.444 grad(E)=29.133 E(BOND)=1701.785 E(ANGL)=1474.485 | | E(DIHE)=2281.489 E(IMPR)=328.449 E(VDW )=383.367 E(ELEC)=-16349.279 | | E(HARM)=0.000 E(CDIH)=12.507 E(NCS )=0.000 E(NOE )=26.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.045 E(kin)=52.247 temperature=3.656 | | Etotal =109.672 grad(E)=0.262 E(BOND)=31.870 E(ANGL)=35.655 | | E(DIHE)=10.422 E(IMPR)=23.749 E(VDW )=25.651 E(ELEC)=64.690 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5372.653 E(kin)=5033.021 temperature=352.208 | | Etotal =-10405.674 grad(E)=28.760 E(BOND)=1682.933 E(ANGL)=1433.926 | | E(DIHE)=2274.543 E(IMPR)=327.094 E(VDW )=515.192 E(ELEC)=-16687.970 | | E(HARM)=0.000 E(CDIH)=15.153 E(NCS )=0.000 E(NOE )=33.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5262.369 E(kin)=5024.964 temperature=351.645 | | Etotal =-10287.333 grad(E)=28.984 E(BOND)=1692.414 E(ANGL)=1445.655 | | E(DIHE)=2281.533 E(IMPR)=308.616 E(VDW )=477.118 E(ELEC)=-16532.336 | | E(HARM)=0.000 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=27.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.437 E(kin)=39.874 temperature=2.790 | | Etotal =83.073 grad(E)=0.270 E(BOND)=30.195 E(ANGL)=23.488 | | E(DIHE)=5.814 E(IMPR)=15.702 E(VDW )=26.088 E(ELEC)=88.797 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=3.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5162.056 E(kin)=5027.350 temperature=351.812 | | Etotal =-10189.407 grad(E)=29.083 E(BOND)=1698.661 E(ANGL)=1464.875 | | E(DIHE)=2281.503 E(IMPR)=321.838 E(VDW )=414.617 E(ELEC)=-16410.298 | | E(HARM)=0.000 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=26.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.270 E(kin)=48.504 temperature=3.394 | | Etotal =122.938 grad(E)=0.274 E(BOND)=31.632 E(ANGL)=34.873 | | E(DIHE)=9.148 E(IMPR)=23.358 E(VDW )=51.173 E(ELEC)=113.423 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=3.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5498.664 E(kin)=5016.778 temperature=351.072 | | Etotal =-10515.442 grad(E)=29.008 E(BOND)=1694.049 E(ANGL)=1458.918 | | E(DIHE)=2269.647 E(IMPR)=280.070 E(VDW )=472.603 E(ELEC)=-16732.020 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=31.646 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5456.149 E(kin)=5017.950 temperature=351.154 | | Etotal =-10474.099 grad(E)=28.730 E(BOND)=1675.007 E(ANGL)=1442.365 | | E(DIHE)=2266.216 E(IMPR)=312.529 E(VDW )=516.373 E(ELEC)=-16729.198 | | E(HARM)=0.000 E(CDIH)=13.386 E(NCS )=0.000 E(NOE )=29.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.660 E(kin)=34.975 temperature=2.448 | | Etotal =38.306 grad(E)=0.265 E(BOND)=28.578 E(ANGL)=27.249 | | E(DIHE)=4.777 E(IMPR)=14.755 E(VDW )=20.513 E(ELEC)=28.658 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=5.725 | | 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)=-5235.580 E(kin)=5025.000 temperature=351.647 | | Etotal =-10260.580 grad(E)=28.995 E(BOND)=1692.748 E(ANGL)=1459.247 | | E(DIHE)=2277.682 E(IMPR)=319.511 E(VDW )=440.056 E(ELEC)=-16490.023 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=27.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.884 E(kin)=45.682 temperature=3.197 | | Etotal =164.009 grad(E)=0.312 E(BOND)=32.550 E(ANGL)=34.536 | | E(DIHE)=10.596 E(IMPR)=21.906 E(VDW )=63.330 E(ELEC)=170.065 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : 0.00103 -0.01872 -0.02800 ang. mom. [amu A/ps] : 13236.33552 193892.29220 94.12258 kin. ener. [Kcal/mol] : 0.32521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-5701.654 E(kin)=4680.960 temperature=327.571 | | Etotal =-10382.614 grad(E)=29.058 E(BOND)=1665.464 E(ANGL)=1508.303 | | E(DIHE)=2269.647 E(IMPR)=392.098 E(VDW )=472.603 E(ELEC)=-16732.020 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=31.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6063.425 E(kin)=4629.750 temperature=323.988 | | Etotal =-10693.175 grad(E)=28.498 E(BOND)=1597.044 E(ANGL)=1337.336 | | E(DIHE)=2290.288 E(IMPR)=295.626 E(VDW )=534.801 E(ELEC)=-16793.310 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=32.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5944.444 E(kin)=4687.737 temperature=328.046 | | Etotal =-10632.181 grad(E)=28.367 E(BOND)=1651.958 E(ANGL)=1374.120 | | E(DIHE)=2278.186 E(IMPR)=320.281 E(VDW )=476.948 E(ELEC)=-16776.046 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=26.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.861 E(kin)=45.620 temperature=3.192 | | Etotal =100.201 grad(E)=0.364 E(BOND)=33.335 E(ANGL)=48.538 | | E(DIHE)=6.802 E(IMPR)=20.835 E(VDW )=32.766 E(ELEC)=46.928 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=4.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6219.029 E(kin)=4658.974 temperature=326.033 | | Etotal =-10878.004 grad(E)=28.275 E(BOND)=1620.650 E(ANGL)=1344.496 | | E(DIHE)=2288.305 E(IMPR)=292.308 E(VDW )=541.601 E(ELEC)=-17003.634 | | E(HARM)=0.000 E(CDIH)=14.304 E(NCS )=0.000 E(NOE )=23.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6148.094 E(kin)=4664.306 temperature=326.406 | | Etotal =-10812.400 grad(E)=28.039 E(BOND)=1618.317 E(ANGL)=1325.698 | | E(DIHE)=2284.371 E(IMPR)=301.827 E(VDW )=481.149 E(ELEC)=-16864.240 | | E(HARM)=0.000 E(CDIH)=11.596 E(NCS )=0.000 E(NOE )=28.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.480 E(kin)=28.508 temperature=1.995 | | Etotal =54.693 grad(E)=0.204 E(BOND)=23.632 E(ANGL)=23.197 | | E(DIHE)=6.167 E(IMPR)=16.665 E(VDW )=31.849 E(ELEC)=67.743 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=2.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6046.269 E(kin)=4676.022 temperature=327.226 | | Etotal =-10722.291 grad(E)=28.203 E(BOND)=1635.138 E(ANGL)=1349.909 | | E(DIHE)=2281.279 E(IMPR)=311.054 E(VDW )=479.048 E(ELEC)=-16820.143 | | E(HARM)=0.000 E(CDIH)=13.637 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 100 steps ----------------------- | E(kin)+E(total)=135.723 E(kin)=39.802 temperature=2.785 | | Etotal =120.977 grad(E)=0.338 E(BOND)=33.433 E(ANGL)=45.091 | | E(DIHE)=7.191 E(IMPR)=21.001 E(VDW )=32.379 E(ELEC)=73.077 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=3.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6309.903 E(kin)=4693.370 temperature=328.440 | | Etotal =-11003.273 grad(E)=28.002 E(BOND)=1635.194 E(ANGL)=1333.953 | | E(DIHE)=2292.570 E(IMPR)=277.589 E(VDW )=565.982 E(ELEC)=-17140.840 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=19.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6277.561 E(kin)=4656.497 temperature=325.859 | | Etotal =-10934.057 grad(E)=27.832 E(BOND)=1618.895 E(ANGL)=1331.408 | | E(DIHE)=2289.011 E(IMPR)=288.245 E(VDW )=573.126 E(ELEC)=-17074.282 | | E(HARM)=0.000 E(CDIH)=12.286 E(NCS )=0.000 E(NOE )=27.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.441 E(kin)=35.812 temperature=2.506 | | Etotal =38.349 grad(E)=0.304 E(BOND)=31.555 E(ANGL)=22.493 | | E(DIHE)=6.660 E(IMPR)=5.804 E(VDW )=31.045 E(ELEC)=40.968 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6123.366 E(kin)=4669.513 temperature=326.770 | | Etotal =-10792.880 grad(E)=28.079 E(BOND)=1629.723 E(ANGL)=1343.742 | | E(DIHE)=2283.856 E(IMPR)=303.451 E(VDW )=510.407 E(ELEC)=-16904.856 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=27.610 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.788 E(kin)=39.603 temperature=2.771 | | Etotal =142.172 grad(E)=0.371 E(BOND)=33.700 E(ANGL)=40.003 | | E(DIHE)=7.909 E(IMPR)=20.515 E(VDW )=54.653 E(ELEC)=135.913 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6430.759 E(kin)=4629.146 temperature=323.946 | | Etotal =-11059.905 grad(E)=27.771 E(BOND)=1637.884 E(ANGL)=1338.151 | | E(DIHE)=2272.363 E(IMPR)=288.175 E(VDW )=613.458 E(ELEC)=-17248.951 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=33.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6409.003 E(kin)=4657.184 temperature=325.908 | | Etotal =-11066.186 grad(E)=27.554 E(BOND)=1603.199 E(ANGL)=1320.577 | | E(DIHE)=2278.224 E(IMPR)=286.268 E(VDW )=605.799 E(ELEC)=-17199.146 | | E(HARM)=0.000 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=28.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.643 E(kin)=36.506 temperature=2.555 | | Etotal =31.167 grad(E)=0.195 E(BOND)=27.087 E(ANGL)=28.974 | | E(DIHE)=12.074 E(IMPR)=16.545 E(VDW )=15.559 E(ELEC)=38.796 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=5.109 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6194.775 E(kin)=4666.431 temperature=326.555 | | Etotal =-10861.206 grad(E)=27.948 E(BOND)=1623.092 E(ANGL)=1337.951 | | E(DIHE)=2282.448 E(IMPR)=299.155 E(VDW )=534.255 E(ELEC)=-16978.428 | | E(HARM)=0.000 E(CDIH)=12.370 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.515 E(kin)=39.217 temperature=2.744 | | Etotal =171.488 grad(E)=0.405 E(BOND)=34.163 E(ANGL)=38.867 | | E(DIHE)=9.450 E(IMPR)=20.963 E(VDW )=63.300 E(ELEC)=174.554 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=4.027 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.02375 0.02193 0.00951 ang. mom. [amu A/ps] : 38200.68904 127814.82574 -73519.79536 kin. ener. [Kcal/mol] : 0.32526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-6593.902 E(kin)=4333.523 temperature=303.258 | | Etotal =-10927.424 grad(E)=27.965 E(BOND)=1610.814 E(ANGL)=1384.894 | | E(DIHE)=2272.363 E(IMPR)=400.983 E(VDW )=613.458 E(ELEC)=-17248.951 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=33.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7091.099 E(kin)=4332.917 temperature=303.216 | | Etotal =-11424.015 grad(E)=26.638 E(BOND)=1579.190 E(ANGL)=1245.037 | | E(DIHE)=2283.522 E(IMPR)=269.429 E(VDW )=523.270 E(ELEC)=-17356.543 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=21.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6872.742 E(kin)=4347.501 temperature=304.236 | | Etotal =-11220.244 grad(E)=27.213 E(BOND)=1577.625 E(ANGL)=1285.504 | | E(DIHE)=2290.153 E(IMPR)=286.009 E(VDW )=580.958 E(ELEC)=-17277.875 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=28.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.385 E(kin)=32.906 temperature=2.303 | | Etotal =131.796 grad(E)=0.378 E(BOND)=33.989 E(ANGL)=36.476 | | E(DIHE)=8.445 E(IMPR)=24.234 E(VDW )=37.009 E(ELEC)=30.740 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=6.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7105.316 E(kin)=4312.328 temperature=301.775 | | Etotal =-11417.644 grad(E)=26.634 E(BOND)=1589.433 E(ANGL)=1207.107 | | E(DIHE)=2262.563 E(IMPR)=265.316 E(VDW )=602.006 E(ELEC)=-17381.380 | | E(HARM)=0.000 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=23.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7097.848 E(kin)=4288.212 temperature=300.087 | | Etotal =-11386.060 grad(E)=26.848 E(BOND)=1553.055 E(ANGL)=1238.486 | | E(DIHE)=2275.602 E(IMPR)=280.192 E(VDW )=571.261 E(ELEC)=-17345.609 | | E(HARM)=0.000 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=28.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.663 E(kin)=23.276 temperature=1.629 | | Etotal =23.036 grad(E)=0.164 E(BOND)=30.510 E(ANGL)=24.049 | | E(DIHE)=7.133 E(IMPR)=11.838 E(VDW )=24.556 E(ELEC)=25.958 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6985.295 E(kin)=4317.857 temperature=302.162 | | Etotal =-11303.152 grad(E)=27.031 E(BOND)=1565.340 E(ANGL)=1261.995 | | E(DIHE)=2282.878 E(IMPR)=283.100 E(VDW )=576.110 E(ELEC)=-17311.742 | | E(HARM)=0.000 E(CDIH)=10.782 E(NCS )=0.000 E(NOE )=28.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.616 E(kin)=41.123 temperature=2.878 | | Etotal =125.794 grad(E)=0.344 E(BOND)=34.554 E(ANGL)=38.821 | | E(DIHE)=10.679 E(IMPR)=19.291 E(VDW )=31.778 E(ELEC)=44.231 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=5.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7181.399 E(kin)=4274.635 temperature=299.137 | | Etotal =-11456.034 grad(E)=27.083 E(BOND)=1556.881 E(ANGL)=1241.521 | | E(DIHE)=2277.157 E(IMPR)=270.011 E(VDW )=771.034 E(ELEC)=-17610.121 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=27.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7166.768 E(kin)=4295.874 temperature=300.623 | | Etotal =-11462.642 grad(E)=26.763 E(BOND)=1546.689 E(ANGL)=1226.919 | | E(DIHE)=2277.378 E(IMPR)=275.256 E(VDW )=674.166 E(ELEC)=-17498.777 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=26.338 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.806 E(kin)=31.404 temperature=2.198 | | Etotal =43.118 grad(E)=0.174 E(BOND)=24.803 E(ANGL)=25.005 | | E(DIHE)=8.528 E(IMPR)=10.968 E(VDW )=45.320 E(ELEC)=63.104 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=2.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7045.786 E(kin)=4310.529 temperature=301.649 | | Etotal =-11356.315 grad(E)=26.941 E(BOND)=1559.123 E(ANGL)=1250.303 | | E(DIHE)=2281.044 E(IMPR)=280.486 E(VDW )=608.795 E(ELEC)=-17374.087 | | E(HARM)=0.000 E(CDIH)=10.318 E(NCS )=0.000 E(NOE )=27.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.472 E(kin)=39.541 temperature=2.767 | | Etotal =129.699 grad(E)=0.324 E(BOND)=32.838 E(ANGL)=38.556 | | E(DIHE)=10.343 E(IMPR)=17.375 E(VDW )=59.114 E(ELEC)=102.007 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7350.953 E(kin)=4280.937 temperature=299.578 | | Etotal =-11631.890 grad(E)=26.514 E(BOND)=1532.178 E(ANGL)=1214.419 | | E(DIHE)=2274.292 E(IMPR)=276.916 E(VDW )=626.115 E(ELEC)=-17599.435 | | E(HARM)=0.000 E(CDIH)=14.027 E(NCS )=0.000 E(NOE )=29.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7281.434 E(kin)=4307.737 temperature=301.453 | | Etotal =-11589.171 grad(E)=26.621 E(BOND)=1533.850 E(ANGL)=1222.841 | | E(DIHE)=2279.855 E(IMPR)=284.077 E(VDW )=691.990 E(ELEC)=-17638.595 | | E(HARM)=0.000 E(CDIH)=11.903 E(NCS )=0.000 E(NOE )=24.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.759 E(kin)=25.290 temperature=1.770 | | Etotal =49.127 grad(E)=0.258 E(BOND)=20.929 E(ANGL)=23.935 | | E(DIHE)=6.558 E(IMPR)=10.035 E(VDW )=37.993 E(ELEC)=37.724 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=4.039 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7104.698 E(kin)=4309.831 temperature=301.600 | | Etotal =-11414.529 grad(E)=26.861 E(BOND)=1552.805 E(ANGL)=1243.437 | | E(DIHE)=2280.747 E(IMPR)=281.384 E(VDW )=629.594 E(ELEC)=-17440.214 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=27.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.118 E(kin)=36.524 temperature=2.556 | | Etotal =152.926 grad(E)=0.338 E(BOND)=32.218 E(ANGL)=37.410 | | E(DIHE)=9.553 E(IMPR)=15.938 E(VDW )=65.418 E(ELEC)=145.870 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=4.711 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.01920 0.03910 0.04464 ang. mom. [amu A/ps] : -68300.50874 -88130.39645 5975.81038 kin. ener. [Kcal/mol] : 1.11412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-7571.292 E(kin)=3953.172 temperature=276.641 | | Etotal =-11524.464 grad(E)=26.766 E(BOND)=1507.974 E(ANGL)=1255.730 | | E(DIHE)=2274.292 E(IMPR)=367.236 E(VDW )=626.115 E(ELEC)=-17599.435 | | E(HARM)=0.000 E(CDIH)=14.027 E(NCS )=0.000 E(NOE )=29.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8011.599 E(kin)=3937.803 temperature=275.566 | | Etotal =-11949.402 grad(E)=25.707 E(BOND)=1493.462 E(ANGL)=1125.578 | | E(DIHE)=2266.884 E(IMPR)=258.721 E(VDW )=702.613 E(ELEC)=-17836.981 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=26.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7834.895 E(kin)=3982.933 temperature=278.724 | | Etotal =-11817.828 grad(E)=26.091 E(BOND)=1486.042 E(ANGL)=1184.281 | | E(DIHE)=2275.093 E(IMPR)=282.653 E(VDW )=627.281 E(ELEC)=-17708.626 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=24.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.153 E(kin)=34.541 temperature=2.417 | | Etotal =112.598 grad(E)=0.267 E(BOND)=22.033 E(ANGL)=32.352 | | E(DIHE)=6.479 E(IMPR)=18.879 E(VDW )=37.502 E(ELEC)=95.373 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=4.533 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8093.241 E(kin)=3949.262 temperature=276.368 | | Etotal =-12042.503 grad(E)=25.609 E(BOND)=1490.314 E(ANGL)=1136.045 | | E(DIHE)=2269.472 E(IMPR)=252.396 E(VDW )=741.817 E(ELEC)=-17970.840 | | E(HARM)=0.000 E(CDIH)=10.718 E(NCS )=0.000 E(NOE )=27.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8050.179 E(kin)=3940.067 temperature=275.724 | | Etotal =-11990.246 grad(E)=25.772 E(BOND)=1472.230 E(ANGL)=1134.927 | | E(DIHE)=2270.465 E(IMPR)=258.546 E(VDW )=697.366 E(ELEC)=-17864.821 | | E(HARM)=0.000 E(CDIH)=11.140 E(NCS )=0.000 E(NOE )=29.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.130 E(kin)=21.000 temperature=1.470 | | Etotal =37.300 grad(E)=0.160 E(BOND)=19.861 E(ANGL)=22.753 | | E(DIHE)=4.420 E(IMPR)=8.641 E(VDW )=31.271 E(ELEC)=51.997 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=2.165 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7942.537 E(kin)=3961.500 temperature=277.224 | | Etotal =-11904.037 grad(E)=25.932 E(BOND)=1479.136 E(ANGL)=1159.604 | | E(DIHE)=2272.779 E(IMPR)=270.599 E(VDW )=662.324 E(ELEC)=-17786.724 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=27.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.322 E(kin)=35.727 temperature=2.500 | | Etotal =120.278 grad(E)=0.272 E(BOND)=22.083 E(ANGL)=37.298 | | E(DIHE)=6.009 E(IMPR)=18.995 E(VDW )=49.194 E(ELEC)=109.540 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=4.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8150.705 E(kin)=3913.269 temperature=273.849 | | Etotal =-12063.974 grad(E)=25.700 E(BOND)=1465.981 E(ANGL)=1117.260 | | E(DIHE)=2296.330 E(IMPR)=256.689 E(VDW )=764.169 E(ELEC)=-18000.433 | | E(HARM)=0.000 E(CDIH)=10.963 E(NCS )=0.000 E(NOE )=25.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8158.584 E(kin)=3936.272 temperature=275.459 | | Etotal =-12094.856 grad(E)=25.587 E(BOND)=1464.745 E(ANGL)=1121.633 | | E(DIHE)=2279.490 E(IMPR)=256.087 E(VDW )=757.764 E(ELEC)=-18010.575 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=25.666 | | 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)=41.464 E(kin)=41.440 temperature=2.900 | | Etotal =50.639 grad(E)=0.243 E(BOND)=28.285 E(ANGL)=23.449 | | E(DIHE)=7.237 E(IMPR)=10.227 E(VDW )=17.107 E(ELEC)=37.983 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=2.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8014.552 E(kin)=3953.091 temperature=276.635 | | Etotal =-11967.643 grad(E)=25.817 E(BOND)=1474.339 E(ANGL)=1146.947 | | E(DIHE)=2275.016 E(IMPR)=265.762 E(VDW )=694.137 E(ELEC)=-17861.341 | | E(HARM)=0.000 E(CDIH)=10.763 E(NCS )=0.000 E(NOE )=26.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.971 E(kin)=39.557 temperature=2.768 | | Etotal =136.348 grad(E)=0.309 E(BOND)=25.255 E(ANGL)=37.830 | | E(DIHE)=7.179 E(IMPR)=17.950 E(VDW )=61.116 E(ELEC)=140.056 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8102.760 E(kin)=3902.912 temperature=273.124 | | Etotal =-12005.672 grad(E)=25.905 E(BOND)=1440.053 E(ANGL)=1190.135 | | E(DIHE)=2263.361 E(IMPR)=267.623 E(VDW )=699.554 E(ELEC)=-17916.954 | | E(HARM)=0.000 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=35.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8111.343 E(kin)=3924.118 temperature=274.608 | | Etotal =-12035.461 grad(E)=25.619 E(BOND)=1457.016 E(ANGL)=1138.829 | | E(DIHE)=2279.948 E(IMPR)=263.825 E(VDW )=731.034 E(ELEC)=-17943.604 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=27.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.934 E(kin)=31.072 temperature=2.174 | | Etotal =34.250 grad(E)=0.359 E(BOND)=29.709 E(ANGL)=34.461 | | E(DIHE)=10.430 E(IMPR)=12.216 E(VDW )=34.543 E(ELEC)=24.968 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8038.750 E(kin)=3945.848 temperature=276.129 | | Etotal =-11984.598 grad(E)=25.767 E(BOND)=1470.008 E(ANGL)=1144.918 | | E(DIHE)=2276.249 E(IMPR)=265.278 E(VDW )=703.361 E(ELEC)=-17881.907 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=27.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.569 E(kin)=39.653 temperature=2.775 | | Etotal =122.877 grad(E)=0.333 E(BOND)=27.482 E(ANGL)=37.183 | | E(DIHE)=8.391 E(IMPR)=16.723 E(VDW )=57.922 E(ELEC)=127.029 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=3.954 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : 0.02127 0.00543 -0.03889 ang. mom. [amu A/ps] : -99710.80881 45151.08871 -95829.92153 kin. ener. [Kcal/mol] : 0.57134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-8345.455 E(kin)=3562.270 temperature=249.286 | | Etotal =-11907.726 grad(E)=26.283 E(BOND)=1415.121 E(ANGL)=1230.121 | | E(DIHE)=2263.361 E(IMPR)=350.514 E(VDW )=699.554 E(ELEC)=-17916.954 | | E(HARM)=0.000 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=35.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8843.352 E(kin)=3502.831 temperature=245.126 | | Etotal =-12346.182 grad(E)=25.838 E(BOND)=1415.295 E(ANGL)=1112.535 | | E(DIHE)=2268.128 E(IMPR)=248.984 E(VDW )=761.362 E(ELEC)=-18189.434 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=27.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8670.124 E(kin)=3633.228 temperature=254.252 | | Etotal =-12303.353 grad(E)=25.257 E(BOND)=1402.307 E(ANGL)=1110.923 | | E(DIHE)=2271.705 E(IMPR)=257.042 E(VDW )=726.566 E(ELEC)=-18109.476 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=28.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.196 E(kin)=52.479 temperature=3.672 | | Etotal =131.505 grad(E)=0.453 E(BOND)=35.948 E(ANGL)=43.748 | | E(DIHE)=7.183 E(IMPR)=22.162 E(VDW )=35.726 E(ELEC)=86.503 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=2.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8972.899 E(kin)=3556.846 temperature=248.906 | | Etotal =-12529.745 grad(E)=24.982 E(BOND)=1393.339 E(ANGL)=1100.418 | | E(DIHE)=2274.043 E(IMPR)=231.355 E(VDW )=837.979 E(ELEC)=-18402.339 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=27.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8908.222 E(kin)=3588.336 temperature=251.110 | | Etotal =-12496.558 grad(E)=24.849 E(BOND)=1382.544 E(ANGL)=1074.647 | | E(DIHE)=2277.104 E(IMPR)=234.206 E(VDW )=782.436 E(ELEC)=-18284.538 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=26.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.167 E(kin)=30.631 temperature=2.144 | | Etotal =52.761 grad(E)=0.334 E(BOND)=28.844 E(ANGL)=25.504 | | E(DIHE)=10.240 E(IMPR)=11.781 E(VDW )=34.600 E(ELEC)=64.167 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=3.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8789.173 E(kin)=3610.782 temperature=252.681 | | Etotal =-12399.956 grad(E)=25.053 E(BOND)=1392.425 E(ANGL)=1092.785 | | E(DIHE)=2274.404 E(IMPR)=245.624 E(VDW )=754.501 E(ELEC)=-18197.007 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=27.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.316 E(kin)=48.476 temperature=3.392 | | Etotal =139.179 grad(E)=0.448 E(BOND)=34.055 E(ANGL)=40.139 | | E(DIHE)=9.247 E(IMPR)=21.103 E(VDW )=44.912 E(ELEC)=116.025 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=3.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8983.782 E(kin)=3597.358 temperature=251.741 | | Etotal =-12581.140 grad(E)=24.594 E(BOND)=1373.036 E(ANGL)=1045.663 | | E(DIHE)=2275.927 E(IMPR)=241.371 E(VDW )=884.799 E(ELEC)=-18443.081 | | E(HARM)=0.000 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=32.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8993.942 E(kin)=3574.432 temperature=250.137 | | Etotal =-12568.373 grad(E)=24.666 E(BOND)=1373.559 E(ANGL)=1055.157 | | E(DIHE)=2279.812 E(IMPR)=237.919 E(VDW )=864.013 E(ELEC)=-18417.801 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=29.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.130 E(kin)=30.689 temperature=2.148 | | Etotal =31.220 grad(E)=0.208 E(BOND)=25.548 E(ANGL)=24.304 | | E(DIHE)=3.387 E(IMPR)=6.400 E(VDW )=23.683 E(ELEC)=19.826 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=4.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8857.429 E(kin)=3598.665 temperature=251.833 | | Etotal =-12456.095 grad(E)=24.924 E(BOND)=1386.137 E(ANGL)=1080.242 | | E(DIHE)=2276.207 E(IMPR)=243.056 E(VDW )=791.005 E(ELEC)=-18270.605 | | E(HARM)=0.000 E(CDIH)=9.668 E(NCS )=0.000 E(NOE )=28.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.837 E(kin)=46.629 temperature=3.263 | | Etotal =139.793 grad(E)=0.426 E(BOND)=32.708 E(ANGL)=39.820 | | E(DIHE)=8.206 E(IMPR)=17.993 E(VDW )=64.783 E(ELEC)=141.205 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9043.006 E(kin)=3576.473 temperature=250.280 | | Etotal =-12619.479 grad(E)=24.516 E(BOND)=1360.980 E(ANGL)=1082.438 | | E(DIHE)=2281.380 E(IMPR)=225.266 E(VDW )=747.543 E(ELEC)=-18349.648 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=25.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9046.804 E(kin)=3579.176 temperature=250.469 | | Etotal =-12625.980 grad(E)=24.572 E(BOND)=1369.646 E(ANGL)=1076.397 | | E(DIHE)=2275.705 E(IMPR)=235.640 E(VDW )=817.860 E(ELEC)=-18436.942 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=25.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.975 E(kin)=28.589 temperature=2.001 | | Etotal =33.593 grad(E)=0.172 E(BOND)=24.750 E(ANGL)=13.714 | | E(DIHE)=4.162 E(IMPR)=11.906 E(VDW )=34.429 E(ELEC)=45.140 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=2.507 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8904.773 E(kin)=3593.793 temperature=251.492 | | Etotal =-12498.566 grad(E)=24.836 E(BOND)=1382.014 E(ANGL)=1079.281 | | E(DIHE)=2276.081 E(IMPR)=241.202 E(VDW )=797.719 E(ELEC)=-18312.189 | | E(HARM)=0.000 E(CDIH)=9.741 E(NCS )=0.000 E(NOE )=27.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.808 E(kin)=43.660 temperature=3.055 | | Etotal =142.653 grad(E)=0.408 E(BOND)=31.726 E(ANGL)=35.200 | | E(DIHE)=7.408 E(IMPR)=16.987 E(VDW )=59.826 E(ELEC)=143.706 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=3.645 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : 0.02203 0.00351 -0.01850 ang. mom. [amu A/ps] :-244267.80956 83470.68545 -8370.91405 kin. ener. [Kcal/mol] : 0.24061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-9312.905 E(kin)=3219.355 temperature=225.289 | | Etotal =-12532.260 grad(E)=25.133 E(BOND)=1337.582 E(ANGL)=1121.267 | | E(DIHE)=2281.380 E(IMPR)=297.054 E(VDW )=747.543 E(ELEC)=-18349.648 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=25.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9728.153 E(kin)=3238.427 temperature=226.624 | | Etotal =-12966.580 grad(E)=23.959 E(BOND)=1336.805 E(ANGL)=991.103 | | E(DIHE)=2276.009 E(IMPR)=228.389 E(VDW )=874.755 E(ELEC)=-18719.244 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=38.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9559.382 E(kin)=3266.201 temperature=228.567 | | Etotal =-12825.583 grad(E)=24.311 E(BOND)=1317.980 E(ANGL)=1029.259 | | E(DIHE)=2278.741 E(IMPR)=239.554 E(VDW )=795.221 E(ELEC)=-18521.665 | | E(HARM)=0.000 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=24.491 | | 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)=132.128 E(kin)=26.998 temperature=1.889 | | Etotal =117.423 grad(E)=0.281 E(BOND)=20.450 E(ANGL)=35.125 | | E(DIHE)=5.902 E(IMPR)=13.109 E(VDW )=36.750 E(ELEC)=115.863 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=4.338 | | 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 602477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9837.373 E(kin)=3202.246 temperature=224.092 | | Etotal =-13039.619 grad(E)=23.745 E(BOND)=1340.648 E(ANGL)=994.883 | | E(DIHE)=2281.920 E(IMPR)=238.773 E(VDW )=927.891 E(ELEC)=-18856.374 | | E(HARM)=0.000 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=23.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9782.204 E(kin)=3227.295 temperature=225.845 | | Etotal =-13009.498 grad(E)=23.884 E(BOND)=1293.296 E(ANGL)=984.006 | | E(DIHE)=2285.744 E(IMPR)=236.758 E(VDW )=893.269 E(ELEC)=-18740.797 | | E(HARM)=0.000 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=27.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.675 E(kin)=14.528 temperature=1.017 | | Etotal =34.169 grad(E)=0.139 E(BOND)=24.774 E(ANGL)=25.935 | | E(DIHE)=6.991 E(IMPR)=7.029 E(VDW )=17.423 E(ELEC)=50.586 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=5.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9670.793 E(kin)=3246.748 temperature=227.206 | | Etotal =-12917.541 grad(E)=24.098 E(BOND)=1305.638 E(ANGL)=1006.633 | | E(DIHE)=2282.242 E(IMPR)=238.156 E(VDW )=844.245 E(ELEC)=-18631.231 | | E(HARM)=0.000 E(CDIH)=10.829 E(NCS )=0.000 E(NOE )=25.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.115 E(kin)=29.127 temperature=2.038 | | Etotal =126.230 grad(E)=0.308 E(BOND)=25.852 E(ANGL)=38.278 | | E(DIHE)=7.356 E(IMPR)=10.610 E(VDW )=56.837 E(ELEC)=141.408 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9897.841 E(kin)=3213.866 temperature=224.905 | | Etotal =-13111.707 grad(E)=23.750 E(BOND)=1314.153 E(ANGL)=987.351 | | E(DIHE)=2275.932 E(IMPR)=200.937 E(VDW )=951.514 E(ELEC)=-18878.638 | | E(HARM)=0.000 E(CDIH)=11.960 E(NCS )=0.000 E(NOE )=25.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9871.530 E(kin)=3223.387 temperature=225.571 | | Etotal =-13094.917 grad(E)=23.734 E(BOND)=1291.830 E(ANGL)=978.950 | | E(DIHE)=2280.014 E(IMPR)=220.902 E(VDW )=920.336 E(ELEC)=-18823.954 | | E(HARM)=0.000 E(CDIH)=10.699 E(NCS )=0.000 E(NOE )=26.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.621 E(kin)=17.615 temperature=1.233 | | Etotal =23.777 grad(E)=0.145 E(BOND)=23.165 E(ANGL)=22.196 | | E(DIHE)=5.772 E(IMPR)=13.289 E(VDW )=25.104 E(ELEC)=37.099 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9737.705 E(kin)=3238.961 temperature=226.661 | | Etotal =-12976.666 grad(E)=23.977 E(BOND)=1301.035 E(ANGL)=997.405 | | E(DIHE)=2281.499 E(IMPR)=232.405 E(VDW )=869.609 E(ELEC)=-18695.472 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=26.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.378 E(kin)=28.112 temperature=1.967 | | Etotal =133.427 grad(E)=0.316 E(BOND)=25.822 E(ANGL)=36.212 | | E(DIHE)=6.949 E(IMPR)=14.145 E(VDW )=60.418 E(ELEC)=148.470 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=4.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9928.815 E(kin)=3212.623 temperature=224.818 | | Etotal =-13141.438 grad(E)=23.817 E(BOND)=1255.350 E(ANGL)=976.869 | | E(DIHE)=2274.142 E(IMPR)=237.231 E(VDW )=952.405 E(ELEC)=-18880.113 | | E(HARM)=0.000 E(CDIH)=13.316 E(NCS )=0.000 E(NOE )=29.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9918.033 E(kin)=3218.990 temperature=225.263 | | Etotal =-13137.023 grad(E)=23.618 E(BOND)=1291.113 E(ANGL)=974.126 | | E(DIHE)=2279.817 E(IMPR)=222.507 E(VDW )=946.920 E(ELEC)=-18883.518 | | E(HARM)=0.000 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=22.893 | | 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)=8.966 E(kin)=19.390 temperature=1.357 | | Etotal =20.207 grad(E)=0.222 E(BOND)=28.144 E(ANGL)=23.566 | | E(DIHE)=5.644 E(IMPR)=8.968 E(VDW )=7.914 E(ELEC)=39.734 | | E(HARM)=0.000 E(CDIH)=2.066 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9782.787 E(kin)=3233.968 temperature=226.312 | | Etotal =-13016.756 grad(E)=23.887 E(BOND)=1298.555 E(ANGL)=991.585 | | E(DIHE)=2281.079 E(IMPR)=229.930 E(VDW )=888.937 E(ELEC)=-18742.483 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=25.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.146 E(kin)=27.595 temperature=1.931 | | Etotal =135.187 grad(E)=0.333 E(BOND)=26.769 E(ANGL)=34.985 | | E(DIHE)=6.687 E(IMPR)=13.731 E(VDW )=62.242 E(ELEC)=153.484 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.01717 0.02060 0.00522 ang. mom. [amu A/ps] : 66665.13353 166625.89191 -82846.49039 kin. ener. [Kcal/mol] : 0.21382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-10261.000 E(kin)=2846.414 temperature=199.191 | | Etotal =-13107.414 grad(E)=23.992 E(BOND)=1235.562 E(ANGL)=1013.334 | | E(DIHE)=2274.142 E(IMPR)=254.579 E(VDW )=952.405 E(ELEC)=-18880.113 | | E(HARM)=0.000 E(CDIH)=13.316 E(NCS )=0.000 E(NOE )=29.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10654.215 E(kin)=2876.005 temperature=201.262 | | Etotal =-13530.221 grad(E)=22.791 E(BOND)=1215.551 E(ANGL)=900.247 | | E(DIHE)=2273.800 E(IMPR)=205.550 E(VDW )=937.973 E(ELEC)=-19093.673 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=23.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10487.141 E(kin)=2906.155 temperature=203.371 | | Etotal =-13393.297 grad(E)=23.070 E(BOND)=1232.542 E(ANGL)=919.443 | | E(DIHE)=2283.450 E(IMPR)=217.288 E(VDW )=948.743 E(ELEC)=-19027.466 | | E(HARM)=0.000 E(CDIH)=9.230 E(NCS )=0.000 E(NOE )=23.473 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.170 E(kin)=27.143 temperature=1.899 | | Etotal =111.811 grad(E)=0.272 E(BOND)=30.375 E(ANGL)=30.020 | | E(DIHE)=6.865 E(IMPR)=12.137 E(VDW )=5.765 E(ELEC)=68.372 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=3.404 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10700.601 E(kin)=2831.513 temperature=198.148 | | Etotal =-13532.113 grad(E)=22.697 E(BOND)=1228.089 E(ANGL)=911.539 | | E(DIHE)=2287.943 E(IMPR)=218.590 E(VDW )=942.490 E(ELEC)=-19151.268 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=25.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10689.154 E(kin)=2862.515 temperature=200.317 | | Etotal =-13551.668 grad(E)=22.719 E(BOND)=1212.359 E(ANGL)=885.725 | | E(DIHE)=2288.585 E(IMPR)=206.816 E(VDW )=932.721 E(ELEC)=-19113.498 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=25.560 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.379 E(kin)=20.521 temperature=1.436 | | Etotal =18.831 grad(E)=0.147 E(BOND)=24.174 E(ANGL)=15.506 | | E(DIHE)=8.774 E(IMPR)=8.438 E(VDW )=18.491 E(ELEC)=39.653 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=3.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10588.148 E(kin)=2884.335 temperature=201.844 | | Etotal =-13472.483 grad(E)=22.894 E(BOND)=1222.450 E(ANGL)=902.584 | | E(DIHE)=2286.017 E(IMPR)=212.052 E(VDW )=940.732 E(ELEC)=-19070.482 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=24.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.613 E(kin)=32.482 temperature=2.273 | | Etotal =112.688 grad(E)=0.280 E(BOND)=29.246 E(ANGL)=29.241 | | E(DIHE)=8.286 E(IMPR)=11.691 E(VDW )=15.867 E(ELEC)=70.526 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10710.321 E(kin)=2868.749 temperature=200.754 | | Etotal =-13579.070 grad(E)=22.595 E(BOND)=1218.198 E(ANGL)=903.273 | | E(DIHE)=2275.990 E(IMPR)=212.771 E(VDW )=973.053 E(ELEC)=-19199.850 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=27.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10694.404 E(kin)=2859.761 temperature=200.125 | | Etotal =-13554.165 grad(E)=22.776 E(BOND)=1215.709 E(ANGL)=887.411 | | E(DIHE)=2284.344 E(IMPR)=209.471 E(VDW )=995.694 E(ELEC)=-19180.486 | | E(HARM)=0.000 E(CDIH)=9.559 E(NCS )=0.000 E(NOE )=24.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.167 E(kin)=20.276 temperature=1.419 | | Etotal =23.384 grad(E)=0.246 E(BOND)=22.389 E(ANGL)=18.547 | | E(DIHE)=4.327 E(IMPR)=6.367 E(VDW )=32.788 E(ELEC)=48.909 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10623.567 E(kin)=2876.144 temperature=201.271 | | Etotal =-13499.710 grad(E)=22.855 E(BOND)=1220.203 E(ANGL)=897.526 | | E(DIHE)=2285.460 E(IMPR)=211.192 E(VDW )=959.053 E(ELEC)=-19107.150 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=24.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.217 E(kin)=31.219 temperature=2.185 | | Etotal =100.651 grad(E)=0.275 E(BOND)=27.339 E(ANGL)=27.126 | | E(DIHE)=7.255 E(IMPR)=10.301 E(VDW )=34.604 E(ELEC)=82.477 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=3.245 | | 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 609573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10743.548 E(kin)=2835.035 temperature=198.394 | | Etotal =-13578.584 grad(E)=22.831 E(BOND)=1205.529 E(ANGL)=904.178 | | E(DIHE)=2273.649 E(IMPR)=204.172 E(VDW )=910.490 E(ELEC)=-19110.205 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=23.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10735.607 E(kin)=2861.879 temperature=200.273 | | Etotal =-13597.485 grad(E)=22.729 E(BOND)=1214.553 E(ANGL)=898.026 | | E(DIHE)=2270.709 E(IMPR)=200.175 E(VDW )=958.823 E(ELEC)=-19174.195 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=24.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.072 E(kin)=19.085 temperature=1.336 | | Etotal =19.715 grad(E)=0.119 E(BOND)=19.932 E(ANGL)=14.833 | | E(DIHE)=3.084 E(IMPR)=11.953 E(VDW )=21.146 E(ELEC)=43.170 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=2.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10651.577 E(kin)=2872.577 temperature=201.022 | | Etotal =-13524.154 grad(E)=22.823 E(BOND)=1218.791 E(ANGL)=897.651 | | E(DIHE)=2281.772 E(IMPR)=208.438 E(VDW )=958.995 E(ELEC)=-19123.911 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=24.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.075 E(kin)=29.329 temperature=2.052 | | Etotal =97.405 grad(E)=0.251 E(BOND)=25.804 E(ANGL)=24.636 | | E(DIHE)=9.091 E(IMPR)=11.750 E(VDW )=31.779 E(ELEC)=80.066 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : 0.00893 0.00112 0.02248 ang. mom. [amu A/ps] : 1451.78340 -83818.71042 -16789.35916 kin. ener. [Kcal/mol] : 0.16803 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-11134.641 E(kin)=2419.603 temperature=169.323 | | Etotal =-13554.244 grad(E)=22.925 E(BOND)=1186.260 E(ANGL)=939.338 | | E(DIHE)=2273.649 E(IMPR)=212.620 E(VDW )=910.490 E(ELEC)=-19110.205 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=23.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11455.825 E(kin)=2519.249 temperature=176.296 | | Etotal =-13975.074 grad(E)=21.380 E(BOND)=1151.892 E(ANGL)=806.348 | | E(DIHE)=2274.207 E(IMPR)=190.225 E(VDW )=1016.635 E(ELEC)=-19447.141 | | E(HARM)=0.000 E(CDIH)=10.186 E(NCS )=0.000 E(NOE )=22.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11310.827 E(kin)=2541.253 temperature=177.836 | | Etotal =-13852.080 grad(E)=21.708 E(BOND)=1165.555 E(ANGL)=842.830 | | E(DIHE)=2273.475 E(IMPR)=194.495 E(VDW )=964.976 E(ELEC)=-19326.127 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=22.440 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.048 E(kin)=25.546 temperature=1.788 | | Etotal =100.258 grad(E)=0.352 E(BOND)=18.958 E(ANGL)=22.783 | | E(DIHE)=2.952 E(IMPR)=8.140 E(VDW )=40.682 E(ELEC)=116.241 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=1.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11544.888 E(kin)=2505.293 temperature=175.319 | | Etotal =-14050.181 grad(E)=21.116 E(BOND)=1119.618 E(ANGL)=822.434 | | E(DIHE)=2267.613 E(IMPR)=193.503 E(VDW )=1048.215 E(ELEC)=-19536.590 | | E(HARM)=0.000 E(CDIH)=10.688 E(NCS )=0.000 E(NOE )=24.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11517.004 E(kin)=2511.216 temperature=175.734 | | Etotal =-14028.221 grad(E)=21.235 E(BOND)=1141.635 E(ANGL)=810.211 | | E(DIHE)=2278.424 E(IMPR)=191.580 E(VDW )=1064.330 E(ELEC)=-19547.628 | | E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=22.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.685 E(kin)=17.218 temperature=1.205 | | Etotal =24.143 grad(E)=0.247 E(BOND)=12.679 E(ANGL)=18.098 | | E(DIHE)=5.363 E(IMPR)=5.353 E(VDW )=20.357 E(ELEC)=28.389 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=2.220 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11413.916 E(kin)=2526.235 temperature=176.785 | | Etotal =-13940.150 grad(E)=21.472 E(BOND)=1153.595 E(ANGL)=826.521 | | E(DIHE)=2275.949 E(IMPR)=193.038 E(VDW )=1014.653 E(ELEC)=-19436.877 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=22.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.666 E(kin)=26.459 temperature=1.852 | | Etotal =114.340 grad(E)=0.385 E(BOND)=20.078 E(ANGL)=26.255 | | E(DIHE)=4.986 E(IMPR)=7.041 E(VDW )=59.182 E(ELEC)=139.372 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=1.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11598.915 E(kin)=2509.585 temperature=175.620 | | Etotal =-14108.500 grad(E)=21.081 E(BOND)=1132.110 E(ANGL)=784.778 | | E(DIHE)=2269.798 E(IMPR)=184.264 E(VDW )=1107.141 E(ELEC)=-19618.602 | | E(HARM)=0.000 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=23.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11584.061 E(kin)=2507.499 temperature=175.474 | | Etotal =-14091.560 grad(E)=21.078 E(BOND)=1135.457 E(ANGL)=799.661 | | E(DIHE)=2277.174 E(IMPR)=182.494 E(VDW )=1074.362 E(ELEC)=-19594.600 | | E(HARM)=0.000 E(CDIH)=9.956 E(NCS )=0.000 E(NOE )=23.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.377 E(kin)=14.104 temperature=0.987 | | Etotal =22.273 grad(E)=0.118 E(BOND)=11.390 E(ANGL)=13.091 | | E(DIHE)=4.256 E(IMPR)=7.134 E(VDW )=21.495 E(ELEC)=30.171 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=1.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11470.631 E(kin)=2519.989 temperature=176.348 | | Etotal =-13990.620 grad(E)=21.340 E(BOND)=1147.549 E(ANGL)=817.568 | | E(DIHE)=2276.357 E(IMPR)=189.523 E(VDW )=1034.556 E(ELEC)=-19489.452 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=23.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.804 E(kin)=24.719 temperature=1.730 | | Etotal =118.218 grad(E)=0.371 E(BOND)=19.624 E(ANGL)=26.019 | | E(DIHE)=4.790 E(IMPR)=8.644 E(VDW )=57.282 E(ELEC)=137.045 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=1.916 | | 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 615458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11587.509 E(kin)=2511.665 temperature=175.765 | | Etotal =-14099.174 grad(E)=20.908 E(BOND)=1128.026 E(ANGL)=833.990 | | E(DIHE)=2267.575 E(IMPR)=192.508 E(VDW )=1083.464 E(ELEC)=-19643.235 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=30.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11594.139 E(kin)=2499.334 temperature=174.902 | | Etotal =-14093.473 grad(E)=21.032 E(BOND)=1139.227 E(ANGL)=793.542 | | E(DIHE)=2275.314 E(IMPR)=185.027 E(VDW )=1096.479 E(ELEC)=-19617.371 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=25.591 | | 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)=16.753 E(kin)=17.113 temperature=1.198 | | Etotal =22.999 grad(E)=0.182 E(BOND)=14.069 E(ANGL)=14.547 | | E(DIHE)=3.605 E(IMPR)=5.977 E(VDW )=16.725 E(ELEC)=14.787 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=3.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11501.508 E(kin)=2514.826 temperature=175.986 | | Etotal =-14016.333 grad(E)=21.263 E(BOND)=1145.468 E(ANGL)=811.561 | | E(DIHE)=2276.097 E(IMPR)=188.399 E(VDW )=1050.037 E(ELEC)=-19521.432 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=23.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.114 E(kin)=24.728 temperature=1.730 | | Etotal =112.238 grad(E)=0.360 E(BOND)=18.743 E(ANGL)=25.863 | | E(DIHE)=4.546 E(IMPR)=8.292 E(VDW )=57.007 E(ELEC)=131.182 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.01713 0.00609 0.01354 ang. mom. [amu A/ps] : -52452.30411 36167.46204 18092.50700 kin. ener. [Kcal/mol] : 0.14723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-11920.468 E(kin)=2145.674 temperature=150.153 | | Etotal =-14066.142 grad(E)=21.098 E(BOND)=1119.036 E(ANGL)=866.946 | | E(DIHE)=2267.575 E(IMPR)=201.573 E(VDW )=1083.464 E(ELEC)=-19643.235 | | E(HARM)=0.000 E(CDIH)=7.856 E(NCS )=0.000 E(NOE )=30.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12322.139 E(kin)=2149.389 temperature=150.413 | | Etotal =-14471.528 grad(E)=19.835 E(BOND)=1078.501 E(ANGL)=722.376 | | E(DIHE)=2283.369 E(IMPR)=177.887 E(VDW )=1168.161 E(ELEC)=-19930.416 | | E(HARM)=0.000 E(CDIH)=8.149 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12173.776 E(kin)=2192.368 temperature=153.421 | | Etotal =-14366.144 grad(E)=20.172 E(BOND)=1091.052 E(ANGL)=746.855 | | E(DIHE)=2275.603 E(IMPR)=179.768 E(VDW )=1124.242 E(ELEC)=-19815.889 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=23.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.205 E(kin)=28.614 temperature=2.002 | | Etotal =104.494 grad(E)=0.306 E(BOND)=14.969 E(ANGL)=32.094 | | E(DIHE)=4.590 E(IMPR)=6.227 E(VDW )=28.663 E(ELEC)=94.183 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=4.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12431.866 E(kin)=2151.638 temperature=150.571 | | Etotal =-14583.504 grad(E)=19.575 E(BOND)=1058.372 E(ANGL)=702.287 | | E(DIHE)=2284.488 E(IMPR)=181.414 E(VDW )=1149.473 E(ELEC)=-19988.401 | | E(HARM)=0.000 E(CDIH)=8.328 E(NCS )=0.000 E(NOE )=20.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12353.301 E(kin)=2156.783 temperature=150.931 | | Etotal =-14510.084 grad(E)=19.778 E(BOND)=1076.231 E(ANGL)=717.558 | | E(DIHE)=2288.213 E(IMPR)=171.847 E(VDW )=1181.282 E(ELEC)=-19976.816 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=21.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.380 E(kin)=18.898 temperature=1.322 | | Etotal =50.942 grad(E)=0.153 E(BOND)=16.388 E(ANGL)=13.716 | | E(DIHE)=3.552 E(IMPR)=5.242 E(VDW )=11.763 E(ELEC)=38.626 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=2.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12263.538 E(kin)=2174.576 temperature=152.176 | | Etotal =-14438.114 grad(E)=19.975 E(BOND)=1083.642 E(ANGL)=732.206 | | E(DIHE)=2281.908 E(IMPR)=175.808 E(VDW )=1152.762 E(ELEC)=-19896.352 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=22.418 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.913 E(kin)=30.075 temperature=2.105 | | Etotal =109.256 grad(E)=0.312 E(BOND)=17.356 E(ANGL)=28.699 | | E(DIHE)=7.523 E(IMPR)=6.987 E(VDW )=35.963 E(ELEC)=107.961 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12400.134 E(kin)=2176.724 temperature=152.326 | | Etotal =-14576.859 grad(E)=19.577 E(BOND)=1067.275 E(ANGL)=705.659 | | E(DIHE)=2283.628 E(IMPR)=166.090 E(VDW )=1172.310 E(ELEC)=-20010.071 | | E(HARM)=0.000 E(CDIH)=11.968 E(NCS )=0.000 E(NOE )=26.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12401.781 E(kin)=2140.597 temperature=149.798 | | Etotal =-14542.378 grad(E)=19.664 E(BOND)=1070.363 E(ANGL)=721.975 | | E(DIHE)=2288.553 E(IMPR)=169.626 E(VDW )=1164.358 E(ELEC)=-19990.529 | | E(HARM)=0.000 E(CDIH)=10.040 E(NCS )=0.000 E(NOE )=23.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.547 E(kin)=20.815 temperature=1.457 | | Etotal =21.820 grad(E)=0.154 E(BOND)=14.959 E(ANGL)=10.666 | | E(DIHE)=4.524 E(IMPR)=4.838 E(VDW )=22.418 E(ELEC)=26.615 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=1.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12309.619 E(kin)=2163.250 temperature=151.383 | | Etotal =-14472.869 grad(E)=19.871 E(BOND)=1079.216 E(ANGL)=728.796 | | E(DIHE)=2284.123 E(IMPR)=173.747 E(VDW )=1156.627 E(ELEC)=-19927.745 | | E(HARM)=0.000 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=22.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.816 E(kin)=31.686 temperature=2.217 | | Etotal =102.627 grad(E)=0.307 E(BOND)=17.737 E(ANGL)=24.704 | | E(DIHE)=7.373 E(IMPR)=6.988 E(VDW )=32.552 E(ELEC)=99.887 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=3.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12447.401 E(kin)=2128.969 temperature=148.984 | | Etotal =-14576.370 grad(E)=19.413 E(BOND)=1067.792 E(ANGL)=723.547 | | E(DIHE)=2286.858 E(IMPR)=161.336 E(VDW )=1138.259 E(ELEC)=-19988.399 | | E(HARM)=0.000 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=25.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12452.408 E(kin)=2147.638 temperature=150.291 | | Etotal =-14600.046 grad(E)=19.554 E(BOND)=1059.515 E(ANGL)=714.919 | | E(DIHE)=2290.009 E(IMPR)=167.678 E(VDW )=1127.523 E(ELEC)=-19992.291 | | E(HARM)=0.000 E(CDIH)=8.894 E(NCS )=0.000 E(NOE )=23.707 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.157 E(kin)=16.886 temperature=1.182 | | Etotal =17.788 grad(E)=0.135 E(BOND)=14.365 E(ANGL)=10.773 | | E(DIHE)=3.710 E(IMPR)=4.771 E(VDW )=19.987 E(ELEC)=21.348 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12345.316 E(kin)=2159.347 temperature=151.110 | | Etotal =-14504.663 grad(E)=19.792 E(BOND)=1074.291 E(ANGL)=725.327 | | E(DIHE)=2285.594 E(IMPR)=172.230 E(VDW )=1149.351 E(ELEC)=-19943.881 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=22.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.858 E(kin)=29.495 temperature=2.064 | | Etotal =104.933 grad(E)=0.307 E(BOND)=18.982 E(ANGL)=22.865 | | E(DIHE)=7.121 E(IMPR)=7.016 E(VDW )=32.457 E(ELEC)=91.532 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=3.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : 0.01892 -0.00777 0.01284 ang. mom. [amu A/ps] : -76332.28296 -25130.61415 45371.17315 kin. ener. [Kcal/mol] : 0.16711 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-12705.657 E(kin)=1835.622 temperature=128.456 | | Etotal =-14541.279 grad(E)=19.624 E(BOND)=1067.792 E(ANGL)=754.076 | | E(DIHE)=2286.858 E(IMPR)=165.897 E(VDW )=1138.259 E(ELEC)=-19988.399 | | E(HARM)=0.000 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=25.461 | | 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 620238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13128.583 E(kin)=1798.764 temperature=125.877 | | Etotal =-14927.347 grad(E)=18.134 E(BOND)=972.764 E(ANGL)=630.900 | | E(DIHE)=2275.093 E(IMPR)=156.894 E(VDW )=1195.879 E(ELEC)=-20197.424 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=29.036 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12998.793 E(kin)=1836.870 temperature=128.543 | | Etotal =-14835.663 grad(E)=18.393 E(BOND)=1002.282 E(ANGL)=662.264 | | E(DIHE)=2284.533 E(IMPR)=155.618 E(VDW )=1156.886 E(ELEC)=-20130.850 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=24.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.324 E(kin)=37.526 temperature=2.626 | | Etotal =101.263 grad(E)=0.365 E(BOND)=22.829 E(ANGL)=28.807 | | E(DIHE)=5.530 E(IMPR)=4.962 E(VDW )=16.638 E(ELEC)=74.660 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13192.941 E(kin)=1770.636 temperature=123.908 | | Etotal =-14963.577 grad(E)=18.043 E(BOND)=979.727 E(ANGL)=634.078 | | E(DIHE)=2284.947 E(IMPR)=151.347 E(VDW )=1249.770 E(ELEC)=-20287.779 | | E(HARM)=0.000 E(CDIH)=7.528 E(NCS )=0.000 E(NOE )=16.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13154.268 E(kin)=1793.607 temperature=125.516 | | Etotal =-14947.875 grad(E)=17.970 E(BOND)=986.880 E(ANGL)=634.098 | | E(DIHE)=2283.427 E(IMPR)=151.955 E(VDW )=1210.260 E(ELEC)=-20244.921 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=20.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.594 E(kin)=14.428 temperature=1.010 | | Etotal =28.795 grad(E)=0.176 E(BOND)=16.756 E(ANGL)=9.213 | | E(DIHE)=3.222 E(IMPR)=5.923 E(VDW )=14.639 E(ELEC)=37.370 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=2.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13076.530 E(kin)=1815.238 temperature=127.030 | | Etotal =-14891.769 grad(E)=18.181 E(BOND)=994.581 E(ANGL)=648.181 | | E(DIHE)=2283.980 E(IMPR)=153.786 E(VDW )=1183.573 E(ELEC)=-20187.885 | | E(HARM)=0.000 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=22.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.786 E(kin)=35.723 temperature=2.500 | | Etotal =93.218 grad(E)=0.356 E(BOND)=21.454 E(ANGL)=25.607 | | E(DIHE)=4.560 E(IMPR)=5.762 E(VDW )=30.947 E(ELEC)=82.087 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13203.787 E(kin)=1787.475 temperature=125.087 | | Etotal =-14991.262 grad(E)=17.814 E(BOND)=969.893 E(ANGL)=630.280 | | E(DIHE)=2286.907 E(IMPR)=156.801 E(VDW )=1168.492 E(ELEC)=-20234.465 | | E(HARM)=0.000 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=21.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13202.931 E(kin)=1787.880 temperature=125.115 | | Etotal =-14990.811 grad(E)=17.844 E(BOND)=985.486 E(ANGL)=620.654 | | E(DIHE)=2285.104 E(IMPR)=149.999 E(VDW )=1246.451 E(ELEC)=-20308.309 | | E(HARM)=0.000 E(CDIH)=9.520 E(NCS )=0.000 E(NOE )=20.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.061 E(kin)=13.087 temperature=0.916 | | Etotal =13.950 grad(E)=0.123 E(BOND)=22.616 E(ANGL)=10.107 | | E(DIHE)=3.815 E(IMPR)=5.820 E(VDW )=41.093 E(ELEC)=37.373 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13118.664 E(kin)=1806.119 temperature=126.391 | | Etotal =-14924.783 grad(E)=18.069 E(BOND)=991.549 E(ANGL)=639.005 | | E(DIHE)=2284.354 E(IMPR)=152.524 E(VDW )=1204.532 E(ELEC)=-20228.026 | | E(HARM)=0.000 E(CDIH)=9.626 E(NCS )=0.000 E(NOE )=21.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.718 E(kin)=32.774 temperature=2.294 | | Etotal =89.654 grad(E)=0.339 E(BOND)=22.265 E(ANGL)=25.290 | | E(DIHE)=4.358 E(IMPR)=6.051 E(VDW )=45.606 E(ELEC)=90.446 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=3.167 | | 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 622953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13197.225 E(kin)=1763.420 temperature=123.403 | | Etotal =-14960.644 grad(E)=17.984 E(BOND)=993.874 E(ANGL)=634.745 | | E(DIHE)=2267.777 E(IMPR)=155.048 E(VDW )=1258.285 E(ELEC)=-20303.706 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=26.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13216.655 E(kin)=1784.735 temperature=124.895 | | Etotal =-15001.390 grad(E)=17.823 E(BOND)=978.946 E(ANGL)=633.225 | | E(DIHE)=2272.228 E(IMPR)=152.502 E(VDW )=1214.970 E(ELEC)=-20281.876 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=20.742 | | 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)=10.102 E(kin)=13.516 temperature=0.946 | | Etotal =17.359 grad(E)=0.108 E(BOND)=20.667 E(ANGL)=8.397 | | E(DIHE)=4.200 E(IMPR)=5.953 E(VDW )=46.002 E(ELEC)=38.906 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13143.162 E(kin)=1800.773 temperature=126.017 | | Etotal =-14943.935 grad(E)=18.007 E(BOND)=988.399 E(ANGL)=637.560 | | E(DIHE)=2281.323 E(IMPR)=152.519 E(VDW )=1207.142 E(ELEC)=-20241.489 | | E(HARM)=0.000 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=21.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.742 E(kin)=30.611 temperature=2.142 | | Etotal =84.877 grad(E)=0.317 E(BOND)=22.547 E(ANGL)=22.440 | | E(DIHE)=6.799 E(IMPR)=6.027 E(VDW )=45.929 E(ELEC)=84.009 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=3.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.00460 -0.00693 -0.01063 ang. mom. [amu A/ps] : -86549.41518 -46111.55823 -20259.84160 kin. ener. [Kcal/mol] : 0.05214 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-13497.715 E(kin)=1439.566 temperature=100.740 | | Etotal =-14937.281 grad(E)=18.115 E(BOND)=993.874 E(ANGL)=658.108 | | E(DIHE)=2267.777 E(IMPR)=155.048 E(VDW )=1258.285 E(ELEC)=-20303.706 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=26.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13925.600 E(kin)=1441.573 temperature=100.881 | | Etotal =-15367.173 grad(E)=16.168 E(BOND)=895.249 E(ANGL)=553.454 | | E(DIHE)=2276.962 E(IMPR)=128.061 E(VDW )=1261.969 E(ELEC)=-20513.092 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=19.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13759.744 E(kin)=1480.717 temperature=103.620 | | Etotal =-15240.461 grad(E)=16.641 E(BOND)=918.787 E(ANGL)=572.890 | | E(DIHE)=2270.762 E(IMPR)=139.763 E(VDW )=1255.474 E(ELEC)=-20425.932 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=19.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.926 E(kin)=25.436 temperature=1.780 | | Etotal =112.456 grad(E)=0.418 E(BOND)=20.555 E(ANGL)=21.389 | | E(DIHE)=3.151 E(IMPR)=7.312 E(VDW )=7.088 E(ELEC)=76.753 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=2.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14000.629 E(kin)=1437.378 temperature=100.587 | | Etotal =-15438.007 grad(E)=15.919 E(BOND)=886.384 E(ANGL)=528.562 | | E(DIHE)=2271.331 E(IMPR)=128.641 E(VDW )=1302.322 E(ELEC)=-20583.530 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=16.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13966.022 E(kin)=1437.969 temperature=100.628 | | Etotal =-15403.991 grad(E)=16.085 E(BOND)=898.385 E(ANGL)=542.362 | | E(DIHE)=2273.658 E(IMPR)=132.193 E(VDW )=1301.109 E(ELEC)=-20581.312 | | E(HARM)=0.000 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.751 E(kin)=9.329 temperature=0.653 | | Etotal =21.483 grad(E)=0.147 E(BOND)=10.325 E(ANGL)=10.790 | | E(DIHE)=4.215 E(IMPR)=3.579 E(VDW )=17.054 E(ELEC)=26.392 | | E(HARM)=0.000 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=1.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13862.883 E(kin)=1459.343 temperature=102.124 | | Etotal =-15322.226 grad(E)=16.363 E(BOND)=908.586 E(ANGL)=557.626 | | E(DIHE)=2272.210 E(IMPR)=135.978 E(VDW )=1278.291 E(ELEC)=-20503.622 | | E(HARM)=0.000 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=19.881 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.840 E(kin)=28.703 temperature=2.009 | | Etotal =115.063 grad(E)=0.419 E(BOND)=19.200 E(ANGL)=22.802 | | E(DIHE)=3.993 E(IMPR)=6.889 E(VDW )=26.290 E(ELEC)=96.589 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=2.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14004.632 E(kin)=1433.611 temperature=100.323 | | Etotal =-15438.244 grad(E)=15.988 E(BOND)=877.784 E(ANGL)=537.618 | | E(DIHE)=2265.101 E(IMPR)=135.698 E(VDW )=1290.205 E(ELEC)=-20579.611 | | E(HARM)=0.000 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=25.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14000.477 E(kin)=1429.556 temperature=100.040 | | Etotal =-15430.033 grad(E)=15.978 E(BOND)=893.500 E(ANGL)=536.464 | | E(DIHE)=2270.028 E(IMPR)=133.818 E(VDW )=1294.341 E(ELEC)=-20589.200 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=20.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.525 E(kin)=10.410 temperature=0.728 | | Etotal =11.092 grad(E)=0.109 E(BOND)=9.737 E(ANGL)=8.927 | | E(DIHE)=3.366 E(IMPR)=4.201 E(VDW )=14.933 E(ELEC)=13.032 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=2.197 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13908.747 E(kin)=1449.414 temperature=101.429 | | Etotal =-15358.161 grad(E)=16.235 E(BOND)=903.557 E(ANGL)=550.572 | | E(DIHE)=2271.482 E(IMPR)=135.258 E(VDW )=1283.641 E(ELEC)=-20532.148 | | E(HARM)=0.000 E(CDIH)=9.231 E(NCS )=0.000 E(NOE )=20.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.355 E(kin)=27.974 temperature=1.958 | | Etotal =107.005 grad(E)=0.392 E(BOND)=18.109 E(ANGL)=21.742 | | E(DIHE)=3.932 E(IMPR)=6.210 E(VDW )=24.339 E(ELEC)=88.903 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=2.231 | | 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 624713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13981.620 E(kin)=1418.634 temperature=99.275 | | Etotal =-15400.254 grad(E)=16.100 E(BOND)=887.020 E(ANGL)=574.562 | | E(DIHE)=2284.308 E(IMPR)=139.679 E(VDW )=1238.356 E(ELEC)=-20554.841 | | E(HARM)=0.000 E(CDIH)=8.628 E(NCS )=0.000 E(NOE )=22.032 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13987.268 E(kin)=1425.802 temperature=99.777 | | Etotal =-15413.070 grad(E)=16.005 E(BOND)=899.061 E(ANGL)=552.031 | | E(DIHE)=2277.240 E(IMPR)=133.108 E(VDW )=1291.491 E(ELEC)=-20596.716 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=21.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.733 E(kin)=11.722 temperature=0.820 | | Etotal =15.944 grad(E)=0.096 E(BOND)=11.356 E(ANGL)=12.627 | | E(DIHE)=8.186 E(IMPR)=4.874 E(VDW )=28.778 E(ELEC)=22.662 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=1.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13928.377 E(kin)=1443.511 temperature=101.016 | | Etotal =-15371.889 grad(E)=16.177 E(BOND)=902.433 E(ANGL)=550.937 | | E(DIHE)=2272.922 E(IMPR)=134.721 E(VDW )=1285.604 E(ELEC)=-20548.290 | | E(HARM)=0.000 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=20.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.927 E(kin)=26.940 temperature=1.885 | | Etotal =96.002 grad(E)=0.357 E(BOND)=16.792 E(ANGL)=19.869 | | E(DIHE)=5.879 E(IMPR)=5.977 E(VDW )=25.746 E(ELEC)=82.691 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=2.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.00297 -0.01153 -0.00511 ang. mom. [amu A/ps] : 51169.50269 18461.23143 54852.49104 kin. ener. [Kcal/mol] : 0.04806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-14344.441 E(kin)=1055.813 temperature=73.885 | | Etotal =-15400.254 grad(E)=16.100 E(BOND)=887.020 E(ANGL)=574.562 | | E(DIHE)=2284.308 E(IMPR)=139.679 E(VDW )=1238.356 E(ELEC)=-20554.841 | | E(HARM)=0.000 E(CDIH)=8.628 E(NCS )=0.000 E(NOE )=22.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14710.907 E(kin)=1082.287 temperature=75.738 | | Etotal =-15793.193 grad(E)=14.265 E(BOND)=820.462 E(ANGL)=477.454 | | E(DIHE)=2271.172 E(IMPR)=116.279 E(VDW )=1321.335 E(ELEC)=-20830.687 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=23.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14574.991 E(kin)=1116.807 temperature=78.154 | | Etotal =-15691.797 grad(E)=14.439 E(BOND)=826.435 E(ANGL)=489.949 | | E(DIHE)=2278.599 E(IMPR)=119.158 E(VDW )=1262.984 E(ELEC)=-20697.441 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=20.404 | | 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 50 steps ----------------------- | E(kin)+E(total)=113.656 E(kin)=26.079 temperature=1.825 | | Etotal =94.827 grad(E)=0.444 E(BOND)=14.185 E(ANGL)=24.619 | | E(DIHE)=5.595 E(IMPR)=4.735 E(VDW )=28.866 E(ELEC)=84.117 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14772.563 E(kin)=1085.794 temperature=75.983 | | Etotal =-15858.357 grad(E)=13.636 E(BOND)=821.192 E(ANGL)=459.549 | | E(DIHE)=2254.087 E(IMPR)=116.660 E(VDW )=1370.294 E(ELEC)=-20906.711 | | E(HARM)=0.000 E(CDIH)=9.025 E(NCS )=0.000 E(NOE )=17.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14749.806 E(kin)=1078.875 temperature=75.499 | | Etotal =-15828.681 grad(E)=13.901 E(BOND)=812.219 E(ANGL)=466.174 | | E(DIHE)=2263.844 E(IMPR)=112.455 E(VDW )=1347.290 E(ELEC)=-20861.885 | | E(HARM)=0.000 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=22.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.973 E(kin)=11.722 temperature=0.820 | | Etotal =15.645 grad(E)=0.239 E(BOND)=10.590 E(ANGL)=8.891 | | E(DIHE)=5.928 E(IMPR)=2.840 E(VDW )=9.549 E(ELEC)=16.899 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=2.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14662.398 E(kin)=1097.841 temperature=76.826 | | Etotal =-15760.239 grad(E)=14.170 E(BOND)=819.327 E(ANGL)=478.062 | | E(DIHE)=2271.222 E(IMPR)=115.806 E(VDW )=1305.137 E(ELEC)=-20779.663 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=21.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.149 E(kin)=27.721 temperature=1.940 | | Etotal =96.451 grad(E)=0.446 E(BOND)=14.395 E(ANGL)=21.997 | | E(DIHE)=9.362 E(IMPR)=5.145 E(VDW )=47.319 E(ELEC)=102.182 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.463 | | 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 627146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14756.840 E(kin)=1092.412 temperature=76.446 | | Etotal =-15849.252 grad(E)=13.702 E(BOND)=812.276 E(ANGL)=455.958 | | E(DIHE)=2269.409 E(IMPR)=111.652 E(VDW )=1362.959 E(ELEC)=-20891.003 | | E(HARM)=0.000 E(CDIH)=8.804 E(NCS )=0.000 E(NOE )=20.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14773.247 E(kin)=1070.087 temperature=74.884 | | Etotal =-15843.334 grad(E)=13.827 E(BOND)=811.391 E(ANGL)=461.043 | | E(DIHE)=2260.952 E(IMPR)=111.584 E(VDW )=1377.605 E(ELEC)=-20896.031 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=20.986 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.774 E(kin)=10.638 temperature=0.744 | | Etotal =16.190 grad(E)=0.190 E(BOND)=9.988 E(ANGL)=8.420 | | E(DIHE)=6.392 E(IMPR)=3.678 E(VDW )=7.366 E(ELEC)=13.743 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=1.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14699.348 E(kin)=1088.590 temperature=76.179 | | Etotal =-15787.938 grad(E)=14.056 E(BOND)=816.682 E(ANGL)=472.389 | | E(DIHE)=2267.799 E(IMPR)=114.399 E(VDW )=1329.293 E(ELEC)=-20818.452 | | E(HARM)=0.000 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=21.145 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.639 E(kin)=26.855 temperature=1.879 | | Etotal =88.451 grad(E)=0.414 E(BOND)=13.616 E(ANGL)=20.263 | | E(DIHE)=9.772 E(IMPR)=5.111 E(VDW )=51.748 E(ELEC)=100.165 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=2.261 | | 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 627911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14758.833 E(kin)=1081.822 temperature=75.705 | | Etotal =-15840.654 grad(E)=13.814 E(BOND)=807.500 E(ANGL)=491.151 | | E(DIHE)=2259.983 E(IMPR)=113.884 E(VDW )=1363.027 E(ELEC)=-20903.260 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=20.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14761.238 E(kin)=1071.917 temperature=75.012 | | Etotal =-15833.155 grad(E)=13.861 E(BOND)=811.757 E(ANGL)=474.813 | | E(DIHE)=2265.933 E(IMPR)=113.546 E(VDW )=1375.543 E(ELEC)=-20902.877 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=20.220 | | 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)=2.708 E(kin)=6.304 temperature=0.441 | | Etotal =6.343 grad(E)=0.104 E(BOND)=11.902 E(ANGL)=6.440 | | E(DIHE)=2.590 E(IMPR)=4.415 E(VDW )=11.953 E(ELEC)=17.238 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=1.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14714.821 E(kin)=1084.421 temperature=75.887 | | Etotal =-15799.242 grad(E)=14.007 E(BOND)=815.451 E(ANGL)=472.995 | | E(DIHE)=2267.332 E(IMPR)=114.186 E(VDW )=1340.856 E(ELEC)=-20839.558 | | E(HARM)=0.000 E(CDIH)=8.584 E(NCS )=0.000 E(NOE )=20.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.503 E(kin)=24.555 temperature=1.718 | | Etotal =79.127 grad(E)=0.372 E(BOND)=13.379 E(ANGL)=17.872 | | E(DIHE)=8.599 E(IMPR)=4.960 E(VDW )=49.449 E(ELEC)=94.527 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.00135 -0.00759 0.01232 ang. mom. [amu A/ps] : 139556.48967 43643.33147 -9859.86725 kin. ener. [Kcal/mol] : 0.06050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-15134.563 E(kin)=706.091 temperature=49.412 | | Etotal =-15840.654 grad(E)=13.814 E(BOND)=807.500 E(ANGL)=491.151 | | E(DIHE)=2259.983 E(IMPR)=113.884 E(VDW )=1363.027 E(ELEC)=-20903.260 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=20.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15503.140 E(kin)=728.890 temperature=51.007 | | Etotal =-16232.029 grad(E)=11.119 E(BOND)=723.095 E(ANGL)=380.837 | | E(DIHE)=2267.984 E(IMPR)=97.128 E(VDW )=1407.209 E(ELEC)=-21136.287 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=19.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15368.290 E(kin)=759.323 temperature=53.137 | | Etotal =-16127.613 grad(E)=11.806 E(BOND)=737.612 E(ANGL)=408.617 | | E(DIHE)=2263.699 E(IMPR)=97.591 E(VDW )=1369.730 E(ELEC)=-21031.758 | | E(HARM)=0.000 E(CDIH)=7.577 E(NCS )=0.000 E(NOE )=19.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.404 E(kin)=27.247 temperature=1.907 | | Etotal =93.502 grad(E)=0.529 E(BOND)=19.794 E(ANGL)=21.753 | | E(DIHE)=3.108 E(IMPR)=4.816 E(VDW )=19.104 E(ELEC)=73.648 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=0.402 | | 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 628978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15551.530 E(kin)=716.990 temperature=50.175 | | Etotal =-16268.519 grad(E)=11.063 E(BOND)=731.602 E(ANGL)=380.385 | | E(DIHE)=2256.650 E(IMPR)=93.849 E(VDW )=1425.790 E(ELEC)=-21181.885 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=18.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15530.884 E(kin)=720.235 temperature=50.402 | | Etotal =-16251.119 grad(E)=11.205 E(BOND)=721.174 E(ANGL)=382.825 | | E(DIHE)=2260.064 E(IMPR)=91.947 E(VDW )=1416.543 E(ELEC)=-21152.127 | | E(HARM)=0.000 E(CDIH)=8.495 E(NCS )=0.000 E(NOE )=19.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.229 E(kin)=8.596 temperature=0.602 | | Etotal =13.438 grad(E)=0.190 E(BOND)=14.729 E(ANGL)=6.972 | | E(DIHE)=3.456 E(IMPR)=2.288 E(VDW )=7.436 E(ELEC)=13.363 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=1.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15449.587 E(kin)=739.779 temperature=51.769 | | Etotal =-16189.366 grad(E)=11.505 E(BOND)=729.393 E(ANGL)=395.721 | | E(DIHE)=2261.881 E(IMPR)=94.769 E(VDW )=1393.136 E(ELEC)=-21091.943 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=19.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.517 E(kin)=28.109 temperature=1.967 | | Etotal =90.967 grad(E)=0.498 E(BOND)=19.285 E(ANGL)=20.669 | | E(DIHE)=3.756 E(IMPR)=4.709 E(VDW )=27.532 E(ELEC)=80.147 | | E(HARM)=0.000 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=1.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15529.280 E(kin)=725.604 temperature=50.777 | | Etotal =-16254.883 grad(E)=11.109 E(BOND)=730.446 E(ANGL)=382.336 | | E(DIHE)=2257.098 E(IMPR)=95.186 E(VDW )=1419.446 E(ELEC)=-21168.660 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=21.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15544.246 E(kin)=711.932 temperature=49.821 | | Etotal =-16256.178 grad(E)=11.152 E(BOND)=720.226 E(ANGL)=378.407 | | E(DIHE)=2257.629 E(IMPR)=95.709 E(VDW )=1419.503 E(ELEC)=-21155.882 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=19.690 | | 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)=8.810 E(kin)=7.257 temperature=0.508 | | Etotal =11.837 grad(E)=0.142 E(BOND)=12.024 E(ANGL)=6.450 | | E(DIHE)=2.284 E(IMPR)=3.119 E(VDW )=6.644 E(ELEC)=17.915 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=1.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15481.140 E(kin)=730.497 temperature=51.120 | | Etotal =-16211.637 grad(E)=11.388 E(BOND)=726.337 E(ANGL)=389.950 | | E(DIHE)=2260.464 E(IMPR)=95.083 E(VDW )=1401.925 E(ELEC)=-21113.256 | | E(HARM)=0.000 E(CDIH)=8.204 E(NCS )=0.000 E(NOE )=19.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.730 E(kin)=26.770 temperature=1.873 | | Etotal =80.965 grad(E)=0.447 E(BOND)=17.743 E(ANGL)=19.113 | | E(DIHE)=3.894 E(IMPR)=4.269 E(VDW )=25.972 E(ELEC)=72.786 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15526.747 E(kin)=707.669 temperature=49.522 | | Etotal =-16234.416 grad(E)=11.364 E(BOND)=725.411 E(ANGL)=390.168 | | E(DIHE)=2269.213 E(IMPR)=96.671 E(VDW )=1350.787 E(ELEC)=-21094.655 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=19.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15534.487 E(kin)=713.995 temperature=49.965 | | Etotal =-16248.481 grad(E)=11.194 E(BOND)=719.921 E(ANGL)=391.303 | | E(DIHE)=2264.179 E(IMPR)=93.277 E(VDW )=1391.962 E(ELEC)=-21137.284 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=20.843 | | 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)=3.687 E(kin)=5.708 temperature=0.399 | | Etotal =6.897 grad(E)=0.099 E(BOND)=12.312 E(ANGL)=5.771 | | E(DIHE)=3.804 E(IMPR)=2.457 E(VDW )=26.948 E(ELEC)=32.677 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=0.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15494.477 E(kin)=726.371 temperature=50.831 | | Etotal =-16220.848 grad(E)=11.339 E(BOND)=724.733 E(ANGL)=390.288 | | E(DIHE)=2261.393 E(IMPR)=94.631 E(VDW )=1399.434 E(ELEC)=-21119.263 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=19.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.773 E(kin)=24.427 temperature=1.709 | | Etotal =71.993 grad(E)=0.399 E(BOND)=16.785 E(ANGL)=16.812 | | E(DIHE)=4.192 E(IMPR)=3.973 E(VDW )=26.572 E(ELEC)=65.944 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=1.149 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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 4794 SELRPN: 849 atoms have been selected out of 4794 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 4794 SELRPN: 849 atoms have been selected out of 4794 SELRPN: 849 atoms have been selected out of 4794 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 SELRPN: 4794 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 SELRPN: 5 atoms have been selected out of 4794 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 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 SELRPN: 7 atoms have been selected out of 4794 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 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 SELRPN: 6 atoms have been selected out of 4794 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 95 atoms have been selected out of 4794 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 SELRPN: 102 atoms have been selected out of 4794 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4794 atoms have been selected out of 4794 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= 14382 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 velocity [A/ps] : -0.00514 0.00338 -0.01106 ang. mom. [amu A/ps] : -11565.17148 -32041.87568 5314.27931 kin. ener. [Kcal/mol] : 0.04585 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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)=-15877.303 E(kin)=357.113 temperature=24.991 | | Etotal =-16234.416 grad(E)=11.364 E(BOND)=725.411 E(ANGL)=390.168 | | E(DIHE)=2269.213 E(IMPR)=96.671 E(VDW )=1350.787 E(ELEC)=-21094.655 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=19.850 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16256.792 E(kin)=370.520 temperature=25.929 | | Etotal =-16627.312 grad(E)=7.972 E(BOND)=640.952 E(ANGL)=310.731 | | E(DIHE)=2256.963 E(IMPR)=73.969 E(VDW )=1439.120 E(ELEC)=-21374.079 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=18.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16120.244 E(kin)=403.445 temperature=28.233 | | Etotal =-16523.689 grad(E)=8.686 E(BOND)=646.960 E(ANGL)=330.851 | | E(DIHE)=2263.295 E(IMPR)=79.672 E(VDW )=1376.469 E(ELEC)=-21246.911 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=19.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.745 E(kin)=26.783 temperature=1.874 | | Etotal =95.568 grad(E)=0.701 E(BOND)=17.039 E(ANGL)=18.680 | | E(DIHE)=3.667 E(IMPR)=4.110 E(VDW )=30.499 E(ELEC)=86.840 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=0.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16302.672 E(kin)=359.200 temperature=25.137 | | Etotal =-16661.872 grad(E)=7.638 E(BOND)=647.800 E(ANGL)=301.464 | | E(DIHE)=2256.856 E(IMPR)=73.316 E(VDW )=1497.436 E(ELEC)=-21464.134 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=18.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16284.514 E(kin)=362.471 temperature=25.366 | | Etotal =-16646.985 grad(E)=7.853 E(BOND)=635.216 E(ANGL)=306.935 | | E(DIHE)=2256.601 E(IMPR)=75.839 E(VDW )=1476.991 E(ELEC)=-21424.087 | | E(HARM)=0.000 E(CDIH)=7.255 E(NCS )=0.000 E(NOE )=18.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.506 E(kin)=7.296 temperature=0.511 | | Etotal =12.811 grad(E)=0.233 E(BOND)=11.442 E(ANGL)=5.268 | | E(DIHE)=1.694 E(IMPR)=2.143 E(VDW )=16.974 E(ELEC)=29.091 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=1.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16202.379 E(kin)=382.958 temperature=26.799 | | Etotal =-16585.337 grad(E)=8.269 E(BOND)=641.088 E(ANGL)=318.893 | | E(DIHE)=2259.948 E(IMPR)=77.755 E(VDW )=1426.730 E(ELEC)=-21335.499 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=18.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.786 E(kin)=28.372 temperature=1.985 | | Etotal =91.919 grad(E)=0.668 E(BOND)=15.656 E(ANGL)=18.203 | | E(DIHE)=4.400 E(IMPR)=3.797 E(VDW )=55.994 E(ELEC)=109.734 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=1.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16293.999 E(kin)=362.935 temperature=25.398 | | Etotal =-16656.934 grad(E)=7.782 E(BOND)=640.630 E(ANGL)=304.755 | | E(DIHE)=2257.699 E(IMPR)=75.445 E(VDW )=1454.726 E(ELEC)=-21416.169 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=18.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16300.580 E(kin)=356.400 temperature=24.941 | | Etotal =-16656.980 grad(E)=7.772 E(BOND)=633.059 E(ANGL)=304.642 | | E(DIHE)=2256.663 E(IMPR)=73.804 E(VDW )=1483.966 E(ELEC)=-21434.728 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=18.591 | | 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)=4.024 E(kin)=5.072 temperature=0.355 | | Etotal =6.471 grad(E)=0.116 E(BOND)=9.160 E(ANGL)=3.996 | | E(DIHE)=1.093 E(IMPR)=1.249 E(VDW )=14.058 E(ELEC)=17.938 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=1.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16235.113 E(kin)=374.105 temperature=26.180 | | Etotal =-16609.218 grad(E)=8.103 E(BOND)=638.412 E(ANGL)=314.143 | | E(DIHE)=2258.853 E(IMPR)=76.438 E(VDW )=1445.809 E(ELEC)=-21368.575 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=18.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.024 E(kin)=26.495 temperature=1.854 | | Etotal =82.385 grad(E)=0.598 E(BOND)=14.342 E(ANGL)=16.473 | | E(DIHE)=3.963 E(IMPR)=3.688 E(VDW )=53.704 E(ELEC)=101.603 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=1.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16275.733 E(kin)=348.370 temperature=24.379 | | Etotal =-16624.103 grad(E)=8.095 E(BOND)=644.671 E(ANGL)=323.481 | | E(DIHE)=2258.196 E(IMPR)=73.429 E(VDW )=1422.372 E(ELEC)=-21372.171 | | E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=18.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16289.070 E(kin)=354.733 temperature=24.824 | | Etotal =-16643.803 grad(E)=7.833 E(BOND)=631.096 E(ANGL)=312.318 | | E(DIHE)=2259.077 E(IMPR)=74.199 E(VDW )=1429.138 E(ELEC)=-21375.071 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=18.522 | | 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)=6.007 E(kin)=3.400 temperature=0.238 | | Etotal =8.165 grad(E)=0.105 E(BOND)=10.197 E(ANGL)=5.457 | | E(DIHE)=0.969 E(IMPR)=1.234 E(VDW )=10.693 E(ELEC)=16.087 | | E(HARM)=0.000 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=0.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16248.602 E(kin)=369.262 temperature=25.841 | | Etotal =-16617.864 grad(E)=8.036 E(BOND)=636.583 E(ANGL)=313.686 | | E(DIHE)=2258.909 E(IMPR)=75.879 E(VDW )=1441.641 E(ELEC)=-21370.199 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=18.626 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.793 E(kin)=24.490 temperature=1.714 | | Etotal =73.016 grad(E)=0.533 E(BOND)=13.795 E(ANGL)=14.546 | | E(DIHE)=3.467 E(IMPR)=3.394 E(VDW )=47.368 E(ELEC)=88.402 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=0.971 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.38313 -9.89413 23.62145 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= 14382 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16624.103 grad(E)=8.095 E(BOND)=644.671 E(ANGL)=323.481 | | E(DIHE)=2258.196 E(IMPR)=73.429 E(VDW )=1422.372 E(ELEC)=-21372.171 | | E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=18.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16632.041 grad(E)=7.783 E(BOND)=640.901 E(ANGL)=320.298 | | E(DIHE)=2258.141 E(IMPR)=72.524 E(VDW )=1422.263 E(ELEC)=-21372.066 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=18.879 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16689.298 grad(E)=5.353 E(BOND)=611.938 E(ANGL)=297.552 | | E(DIHE)=2257.705 E(IMPR)=67.503 E(VDW )=1421.372 E(ELEC)=-21371.121 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=18.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16728.042 grad(E)=5.275 E(BOND)=582.854 E(ANGL)=283.318 | | E(DIHE)=2257.164 E(IMPR)=72.209 E(VDW )=1420.193 E(ELEC)=-21369.484 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=18.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16738.106 grad(E)=8.010 E(BOND)=562.435 E(ANGL)=280.651 | | E(DIHE)=2257.079 E(IMPR)=85.337 E(VDW )=1418.404 E(ELEC)=-21367.616 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=18.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16752.947 grad(E)=3.895 E(BOND)=568.514 E(ANGL)=280.508 | | E(DIHE)=2257.078 E(IMPR)=64.622 E(VDW )=1419.122 E(ELEC)=-21368.428 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=18.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16774.573 grad(E)=2.573 E(BOND)=557.689 E(ANGL)=273.984 | | E(DIHE)=2257.039 E(IMPR)=61.459 E(VDW )=1418.017 E(ELEC)=-21368.276 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=18.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16786.285 grad(E)=2.789 E(BOND)=551.656 E(ANGL)=268.666 | | E(DIHE)=2257.109 E(IMPR)=62.311 E(VDW )=1416.617 E(ELEC)=-21368.062 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=18.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16792.907 grad(E)=4.834 E(BOND)=547.381 E(ANGL)=264.752 | | E(DIHE)=2257.008 E(IMPR)=67.787 E(VDW )=1414.673 E(ELEC)=-21369.741 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=18.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16796.881 grad(E)=2.806 E(BOND)=548.053 E(ANGL)=265.587 | | E(DIHE)=2257.012 E(IMPR)=60.913 E(VDW )=1415.374 E(ELEC)=-21369.103 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=18.729 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16809.000 grad(E)=2.534 E(BOND)=544.441 E(ANGL)=262.555 | | E(DIHE)=2256.902 E(IMPR)=59.247 E(VDW )=1413.504 E(ELEC)=-21370.871 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=18.598 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16809.255 grad(E)=2.922 E(BOND)=544.247 E(ANGL)=262.290 | | E(DIHE)=2256.893 E(IMPR)=60.050 E(VDW )=1413.209 E(ELEC)=-21371.167 | | E(HARM)=0.000 E(CDIH)=6.645 E(NCS )=0.000 E(NOE )=18.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16822.645 grad(E)=2.600 E(BOND)=542.207 E(ANGL)=258.725 | | E(DIHE)=2256.718 E(IMPR)=58.261 E(VDW )=1410.795 E(ELEC)=-21374.503 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=18.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16822.736 grad(E)=2.820 E(BOND)=542.269 E(ANGL)=258.563 | | E(DIHE)=2256.708 E(IMPR)=58.779 E(VDW )=1410.597 E(ELEC)=-21374.800 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=18.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.744 grad(E)=2.598 E(BOND)=542.128 E(ANGL)=255.510 | | E(DIHE)=2256.743 E(IMPR)=59.367 E(VDW )=1407.994 E(ELEC)=-21380.487 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=18.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16833.916 grad(E)=2.291 E(BOND)=541.865 E(ANGL)=255.645 | | E(DIHE)=2256.731 E(IMPR)=58.444 E(VDW )=1408.254 E(ELEC)=-21379.864 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=18.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.881 grad(E)=1.719 E(BOND)=541.684 E(ANGL)=253.264 | | E(DIHE)=2256.793 E(IMPR)=56.857 E(VDW )=1406.888 E(ELEC)=-21385.202 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=18.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.278 grad(E)=2.543 E(BOND)=543.621 E(ANGL)=252.318 | | E(DIHE)=2256.935 E(IMPR)=58.540 E(VDW )=1405.813 E(ELEC)=-21390.221 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=18.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16861.618 grad(E)=3.069 E(BOND)=547.253 E(ANGL)=250.190 | | E(DIHE)=2256.972 E(IMPR)=60.268 E(VDW )=1404.277 E(ELEC)=-21404.858 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=17.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16861.685 grad(E)=2.861 E(BOND)=546.803 E(ANGL)=250.161 | | E(DIHE)=2256.966 E(IMPR)=59.627 E(VDW )=1404.347 E(ELEC)=-21403.892 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=17.927 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16869.296 grad(E)=3.608 E(BOND)=552.130 E(ANGL)=250.476 | | E(DIHE)=2256.866 E(IMPR)=62.542 E(VDW )=1403.837 E(ELEC)=-21419.070 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=17.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16871.047 grad(E)=2.367 E(BOND)=549.759 E(ANGL)=249.941 | | E(DIHE)=2256.876 E(IMPR)=58.968 E(VDW )=1403.886 E(ELEC)=-21414.501 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=17.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16879.822 grad(E)=1.547 E(BOND)=550.835 E(ANGL)=248.936 | | E(DIHE)=2256.886 E(IMPR)=57.372 E(VDW )=1403.730 E(ELEC)=-21421.394 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16881.209 grad(E)=2.024 E(BOND)=552.692 E(ANGL)=248.921 | | E(DIHE)=2256.905 E(IMPR)=58.219 E(VDW )=1403.759 E(ELEC)=-21425.417 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=17.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16884.459 grad(E)=3.101 E(BOND)=554.129 E(ANGL)=248.233 | | E(DIHE)=2256.981 E(IMPR)=60.220 E(VDW )=1403.760 E(ELEC)=-21431.317 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=17.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16885.962 grad(E)=1.847 E(BOND)=553.172 E(ANGL)=248.229 | | E(DIHE)=2256.943 E(IMPR)=57.585 E(VDW )=1403.714 E(ELEC)=-21429.198 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=17.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16891.320 grad(E)=1.370 E(BOND)=552.063 E(ANGL)=247.510 | | E(DIHE)=2256.913 E(IMPR)=56.455 E(VDW )=1403.678 E(ELEC)=-21431.439 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=17.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16892.086 grad(E)=1.863 E(BOND)=551.976 E(ANGL)=247.441 | | E(DIHE)=2256.906 E(IMPR)=57.078 E(VDW )=1403.711 E(ELEC)=-21432.659 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=17.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16898.982 grad(E)=1.813 E(BOND)=549.737 E(ANGL)=246.936 | | E(DIHE)=2256.761 E(IMPR)=56.967 E(VDW )=1403.749 E(ELEC)=-21436.527 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=17.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16899.093 grad(E)=2.057 E(BOND)=549.594 E(ANGL)=246.998 | | E(DIHE)=2256.747 E(IMPR)=57.478 E(VDW )=1403.781 E(ELEC)=-21437.082 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=17.101 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16905.964 grad(E)=1.744 E(BOND)=547.453 E(ANGL)=247.755 | | E(DIHE)=2256.486 E(IMPR)=57.199 E(VDW )=1404.279 E(ELEC)=-21442.451 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=17.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16905.967 grad(E)=1.710 E(BOND)=547.462 E(ANGL)=247.720 | | E(DIHE)=2256.490 E(IMPR)=57.127 E(VDW )=1404.265 E(ELEC)=-21442.347 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=17.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16911.468 grad(E)=1.164 E(BOND)=545.830 E(ANGL)=247.889 | | E(DIHE)=2256.217 E(IMPR)=56.443 E(VDW )=1404.923 E(ELEC)=-21446.034 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=17.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16911.610 grad(E)=1.346 E(BOND)=545.793 E(ANGL)=248.063 | | E(DIHE)=2256.174 E(IMPR)=56.756 E(VDW )=1405.072 E(ELEC)=-21446.727 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=17.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16915.502 grad(E)=1.423 E(BOND)=544.488 E(ANGL)=247.181 | | E(DIHE)=2256.017 E(IMPR)=56.779 E(VDW )=1405.665 E(ELEC)=-21448.963 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=17.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16915.553 grad(E)=1.595 E(BOND)=544.435 E(ANGL)=247.142 | | E(DIHE)=2256.000 E(IMPR)=57.025 E(VDW )=1405.751 E(ELEC)=-21449.248 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=17.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16918.421 grad(E)=2.111 E(BOND)=543.819 E(ANGL)=246.314 | | E(DIHE)=2255.875 E(IMPR)=57.959 E(VDW )=1406.570 E(ELEC)=-21452.492 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=17.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16918.652 grad(E)=1.623 E(BOND)=543.837 E(ANGL)=246.417 | | E(DIHE)=2255.898 E(IMPR)=57.126 E(VDW )=1406.379 E(ELEC)=-21451.800 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=17.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16923.395 grad(E)=1.120 E(BOND)=543.715 E(ANGL)=245.636 | | E(DIHE)=2255.787 E(IMPR)=56.371 E(VDW )=1406.949 E(ELEC)=-21455.504 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=17.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-16925.255 grad(E)=1.526 E(BOND)=544.771 E(ANGL)=245.503 | | E(DIHE)=2255.692 E(IMPR)=56.841 E(VDW )=1407.738 E(ELEC)=-21459.666 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=17.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16927.102 grad(E)=3.152 E(BOND)=546.736 E(ANGL)=245.852 | | E(DIHE)=2255.406 E(IMPR)=60.325 E(VDW )=1409.328 E(ELEC)=-21468.759 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=17.851 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16928.724 grad(E)=1.767 E(BOND)=545.606 E(ANGL)=245.465 | | E(DIHE)=2255.511 E(IMPR)=57.202 E(VDW )=1408.628 E(ELEC)=-21465.078 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=17.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16933.256 grad(E)=1.053 E(BOND)=546.831 E(ANGL)=245.523 | | E(DIHE)=2255.387 E(IMPR)=56.164 E(VDW )=1409.579 E(ELEC)=-21470.720 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=17.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-16933.725 grad(E)=1.303 E(BOND)=547.840 E(ANGL)=245.850 | | E(DIHE)=2255.344 E(IMPR)=56.380 E(VDW )=1410.053 E(ELEC)=-21473.201 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=17.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16937.447 grad(E)=1.038 E(BOND)=548.313 E(ANGL)=244.728 | | E(DIHE)=2255.384 E(IMPR)=55.865 E(VDW )=1410.836 E(ELEC)=-21476.680 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=17.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16938.034 grad(E)=1.458 E(BOND)=549.035 E(ANGL)=244.381 | | E(DIHE)=2255.420 E(IMPR)=56.307 E(VDW )=1411.346 E(ELEC)=-21478.704 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=18.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16940.567 grad(E)=1.942 E(BOND)=551.060 E(ANGL)=243.122 | | E(DIHE)=2255.476 E(IMPR)=56.947 E(VDW )=1412.813 E(ELEC)=-21484.292 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=18.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16941.086 grad(E)=1.308 E(BOND)=550.215 E(ANGL)=243.331 | | E(DIHE)=2255.454 E(IMPR)=55.962 E(VDW )=1412.354 E(ELEC)=-21482.669 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=18.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.128 grad(E)=0.974 E(BOND)=550.598 E(ANGL)=242.776 | | E(DIHE)=2255.372 E(IMPR)=55.817 E(VDW )=1413.183 E(ELEC)=-21486.076 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=18.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16944.311 grad(E)=1.211 E(BOND)=550.911 E(ANGL)=242.718 | | E(DIHE)=2255.351 E(IMPR)=56.193 E(VDW )=1413.461 E(ELEC)=-21487.134 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=18.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16946.815 grad(E)=1.551 E(BOND)=550.904 E(ANGL)=242.607 | | E(DIHE)=2255.250 E(IMPR)=56.710 E(VDW )=1414.635 E(ELEC)=-21490.920 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=17.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.837 grad(E)=1.415 E(BOND)=550.859 E(ANGL)=242.587 | | E(DIHE)=2255.257 E(IMPR)=56.515 E(VDW )=1414.530 E(ELEC)=-21490.599 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=17.938 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16949.540 grad(E)=1.173 E(BOND)=550.307 E(ANGL)=242.456 | | E(DIHE)=2255.307 E(IMPR)=56.486 E(VDW )=1415.709 E(ELEC)=-21493.624 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=17.839 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16949.554 grad(E)=1.257 E(BOND)=550.301 E(ANGL)=242.471 | | E(DIHE)=2255.312 E(IMPR)=56.607 E(VDW )=1415.803 E(ELEC)=-21493.851 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=17.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16952.312 grad(E)=0.972 E(BOND)=548.951 E(ANGL)=241.999 | | E(DIHE)=2255.501 E(IMPR)=56.184 E(VDW )=1416.919 E(ELEC)=-21495.559 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=17.748 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16952.559 grad(E)=1.265 E(BOND)=548.633 E(ANGL)=241.955 | | E(DIHE)=2255.583 E(IMPR)=56.461 E(VDW )=1417.392 E(ELEC)=-21496.242 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=17.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16953.987 grad(E)=1.764 E(BOND)=547.264 E(ANGL)=241.625 | | E(DIHE)=2255.770 E(IMPR)=56.797 E(VDW )=1419.222 E(ELEC)=-21498.249 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=17.614 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16954.530 grad(E)=1.071 E(BOND)=547.555 E(ANGL)=241.624 | | E(DIHE)=2255.700 E(IMPR)=55.974 E(VDW )=1418.572 E(ELEC)=-21497.561 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=17.648 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16956.510 grad(E)=0.724 E(BOND)=546.740 E(ANGL)=241.391 | | E(DIHE)=2255.670 E(IMPR)=55.604 E(VDW )=1419.479 E(ELEC)=-21498.987 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=17.591 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16956.894 grad(E)=0.972 E(BOND)=546.482 E(ANGL)=241.414 | | E(DIHE)=2255.655 E(IMPR)=55.792 E(VDW )=1420.114 E(ELEC)=-21499.947 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=17.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16958.664 grad(E)=1.289 E(BOND)=546.504 E(ANGL)=241.509 | | E(DIHE)=2255.511 E(IMPR)=56.057 E(VDW )=1421.651 E(ELEC)=-21503.476 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=17.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16958.679 grad(E)=1.178 E(BOND)=546.471 E(ANGL)=241.481 | | E(DIHE)=2255.522 E(IMPR)=55.927 E(VDW )=1421.519 E(ELEC)=-21503.179 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=17.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16960.798 grad(E)=0.882 E(BOND)=546.946 E(ANGL)=241.363 | | E(DIHE)=2255.554 E(IMPR)=55.660 E(VDW )=1422.962 E(ELEC)=-21506.834 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=17.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16960.876 grad(E)=1.052 E(BOND)=547.151 E(ANGL)=241.400 | | E(DIHE)=2255.564 E(IMPR)=55.833 E(VDW )=1423.306 E(ELEC)=-21507.677 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=17.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.198 grad(E)=0.817 E(BOND)=547.352 E(ANGL)=240.819 | | E(DIHE)=2255.670 E(IMPR)=55.619 E(VDW )=1424.763 E(ELEC)=-21510.909 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=17.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16963.475 grad(E)=1.101 E(BOND)=547.660 E(ANGL)=240.709 | | E(DIHE)=2255.728 E(IMPR)=55.939 E(VDW )=1425.498 E(ELEC)=-21512.472 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=17.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16964.597 grad(E)=1.793 E(BOND)=548.636 E(ANGL)=239.915 | | E(DIHE)=2255.586 E(IMPR)=57.108 E(VDW )=1427.894 E(ELEC)=-21517.136 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=17.452 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-16965.132 grad(E)=1.071 E(BOND)=548.109 E(ANGL)=240.087 | | E(DIHE)=2255.634 E(IMPR)=56.066 E(VDW )=1427.005 E(ELEC)=-21515.450 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=17.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16966.719 grad(E)=0.976 E(BOND)=548.720 E(ANGL)=239.583 | | E(DIHE)=2255.410 E(IMPR)=55.960 E(VDW )=1428.617 E(ELEC)=-21518.427 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=17.442 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16966.720 grad(E)=0.988 E(BOND)=548.732 E(ANGL)=239.580 | | E(DIHE)=2255.408 E(IMPR)=55.971 E(VDW )=1428.637 E(ELEC)=-21518.464 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=17.442 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16968.327 grad(E)=0.828 E(BOND)=549.438 E(ANGL)=239.335 | | E(DIHE)=2255.295 E(IMPR)=55.601 E(VDW )=1430.061 E(ELEC)=-21521.508 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=17.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16968.387 grad(E)=0.996 E(BOND)=549.677 E(ANGL)=239.320 | | E(DIHE)=2255.270 E(IMPR)=55.702 E(VDW )=1430.404 E(ELEC)=-21522.222 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=17.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16970.103 grad(E)=0.878 E(BOND)=550.570 E(ANGL)=239.133 | | E(DIHE)=2255.294 E(IMPR)=55.602 E(VDW )=1432.212 E(ELEC)=-21526.402 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=17.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16970.105 grad(E)=0.904 E(BOND)=550.609 E(ANGL)=239.136 | | E(DIHE)=2255.295 E(IMPR)=55.628 E(VDW )=1432.268 E(ELEC)=-21526.528 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=17.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16971.854 grad(E)=0.684 E(BOND)=550.518 E(ANGL)=238.813 | | E(DIHE)=2255.251 E(IMPR)=55.512 E(VDW )=1433.865 E(ELEC)=-21529.281 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=17.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16971.961 grad(E)=0.853 E(BOND)=550.612 E(ANGL)=238.795 | | E(DIHE)=2255.241 E(IMPR)=55.691 E(VDW )=1434.381 E(ELEC)=-21530.145 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=17.455 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16973.090 grad(E)=1.383 E(BOND)=549.716 E(ANGL)=238.347 | | E(DIHE)=2255.137 E(IMPR)=56.315 E(VDW )=1436.338 E(ELEC)=-21532.382 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=17.478 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16973.217 grad(E)=1.029 E(BOND)=549.860 E(ANGL)=238.406 | | E(DIHE)=2255.159 E(IMPR)=55.900 E(VDW )=1435.857 E(ELEC)=-21531.843 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=17.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.669 grad(E)=0.678 E(BOND)=549.232 E(ANGL)=238.208 | | E(DIHE)=2255.057 E(IMPR)=55.598 E(VDW )=1437.418 E(ELEC)=-21533.624 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=17.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16974.705 grad(E)=0.781 E(BOND)=549.173 E(ANGL)=238.208 | | E(DIHE)=2255.040 E(IMPR)=55.670 E(VDW )=1437.713 E(ELEC)=-21533.952 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=17.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16975.914 grad(E)=0.647 E(BOND)=548.910 E(ANGL)=238.384 | | E(DIHE)=2255.023 E(IMPR)=55.373 E(VDW )=1438.832 E(ELEC)=-21535.908 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=17.455 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16976.160 grad(E)=0.953 E(BOND)=548.888 E(ANGL)=238.616 | | E(DIHE)=2255.018 E(IMPR)=55.461 E(VDW )=1439.630 E(ELEC)=-21537.273 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=17.442 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.816 grad(E)=1.335 E(BOND)=548.909 E(ANGL)=239.377 | | E(DIHE)=2255.023 E(IMPR)=55.547 E(VDW )=1441.635 E(ELEC)=-21540.849 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=17.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16977.099 grad(E)=0.792 E(BOND)=548.827 E(ANGL)=239.054 | | E(DIHE)=2255.019 E(IMPR)=55.143 E(VDW )=1440.915 E(ELEC)=-21539.582 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=17.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-16978.099 grad(E)=0.562 E(BOND)=548.526 E(ANGL)=239.151 | | E(DIHE)=2254.986 E(IMPR)=54.950 E(VDW )=1441.835 E(ELEC)=-21541.047 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=17.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-16978.510 grad(E)=0.793 E(BOND)=548.392 E(ANGL)=239.396 | | E(DIHE)=2254.953 E(IMPR)=55.093 E(VDW )=1442.935 E(ELEC)=-21542.760 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=17.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16979.841 grad(E)=0.869 E(BOND)=548.113 E(ANGL)=239.053 | | E(DIHE)=2254.932 E(IMPR)=55.075 E(VDW )=1445.122 E(ELEC)=-21545.554 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=17.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16979.845 grad(E)=0.822 E(BOND)=548.111 E(ANGL)=239.060 | | E(DIHE)=2254.932 E(IMPR)=55.033 E(VDW )=1445.004 E(ELEC)=-21545.406 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=17.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16981.108 grad(E)=0.890 E(BOND)=548.387 E(ANGL)=238.532 | | E(DIHE)=2254.760 E(IMPR)=55.337 E(VDW )=1447.141 E(ELEC)=-21548.687 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=17.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16981.111 grad(E)=0.843 E(BOND)=548.357 E(ANGL)=238.550 | | E(DIHE)=2254.768 E(IMPR)=55.281 E(VDW )=1447.028 E(ELEC)=-21548.516 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=17.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.404 grad(E)=0.715 E(BOND)=549.295 E(ANGL)=238.405 | | E(DIHE)=2254.568 E(IMPR)=55.324 E(VDW )=1449.078 E(ELEC)=-21552.573 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=17.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16982.405 grad(E)=0.730 E(BOND)=549.322 E(ANGL)=238.406 | | E(DIHE)=2254.564 E(IMPR)=55.340 E(VDW )=1449.123 E(ELEC)=-21552.661 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=17.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16983.568 grad(E)=0.689 E(BOND)=550.107 E(ANGL)=238.470 | | E(DIHE)=2254.465 E(IMPR)=55.264 E(VDW )=1450.685 E(ELEC)=-21556.159 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=17.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16983.617 grad(E)=0.841 E(BOND)=550.371 E(ANGL)=238.530 | | E(DIHE)=2254.442 E(IMPR)=55.362 E(VDW )=1451.080 E(ELEC)=-21557.030 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=17.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.296 grad(E)=1.131 E(BOND)=551.325 E(ANGL)=238.583 | | E(DIHE)=2254.400 E(IMPR)=55.497 E(VDW )=1453.034 E(ELEC)=-21560.871 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=17.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16984.458 grad(E)=0.742 E(BOND)=550.972 E(ANGL)=238.531 | | E(DIHE)=2254.410 E(IMPR)=55.196 E(VDW )=1452.431 E(ELEC)=-21559.699 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=17.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16985.435 grad(E)=0.527 E(BOND)=550.932 E(ANGL)=238.205 | | E(DIHE)=2254.390 E(IMPR)=55.117 E(VDW )=1453.473 E(ELEC)=-21561.267 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=17.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-16985.743 grad(E)=0.750 E(BOND)=551.084 E(ANGL)=238.028 | | E(DIHE)=2254.376 E(IMPR)=55.305 E(VDW )=1454.491 E(ELEC)=-21562.767 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=17.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16986.423 grad(E)=1.347 E(BOND)=550.801 E(ANGL)=237.851 | | E(DIHE)=2254.289 E(IMPR)=56.058 E(VDW )=1456.704 E(ELEC)=-21565.811 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=17.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-16986.616 grad(E)=0.884 E(BOND)=550.821 E(ANGL)=237.866 | | E(DIHE)=2254.314 E(IMPR)=55.532 E(VDW )=1455.988 E(ELEC)=-21564.840 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=17.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16987.636 grad(E)=0.592 E(BOND)=550.649 E(ANGL)=237.914 | | E(DIHE)=2254.236 E(IMPR)=55.476 E(VDW )=1457.622 E(ELEC)=-21567.162 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=17.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16987.665 grad(E)=0.688 E(BOND)=550.657 E(ANGL)=237.950 | | E(DIHE)=2254.221 E(IMPR)=55.562 E(VDW )=1457.954 E(ELEC)=-21567.627 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=17.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.575 grad(E)=0.488 E(BOND)=550.617 E(ANGL)=237.985 | | E(DIHE)=2254.148 E(IMPR)=55.492 E(VDW )=1459.226 E(ELEC)=-21569.603 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=17.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16988.781 grad(E)=0.680 E(BOND)=550.720 E(ANGL)=238.097 | | E(DIHE)=2254.100 E(IMPR)=55.672 E(VDW )=1460.196 E(ELEC)=-21571.089 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=17.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-16989.598 grad(E)=0.967 E(BOND)=550.370 E(ANGL)=238.255 | | E(DIHE)=2253.954 E(IMPR)=55.685 E(VDW )=1462.488 E(ELEC)=-21573.815 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=17.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-16989.652 grad(E)=0.761 E(BOND)=550.386 E(ANGL)=238.187 | | E(DIHE)=2253.982 E(IMPR)=55.563 E(VDW )=1462.025 E(ELEC)=-21573.271 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=17.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16990.482 grad(E)=0.662 E(BOND)=549.989 E(ANGL)=238.167 | | E(DIHE)=2253.881 E(IMPR)=55.307 E(VDW )=1463.952 E(ELEC)=-21575.217 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=17.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16990.484 grad(E)=0.631 E(BOND)=549.998 E(ANGL)=238.162 | | E(DIHE)=2253.885 E(IMPR)=55.295 E(VDW )=1463.862 E(ELEC)=-21575.128 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=17.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.349 grad(E)=0.480 E(BOND)=549.604 E(ANGL)=237.980 | | E(DIHE)=2253.877 E(IMPR)=55.126 E(VDW )=1465.137 E(ELEC)=-21576.490 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=17.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.650 grad(E)=0.726 E(BOND)=549.406 E(ANGL)=237.925 | | E(DIHE)=2253.874 E(IMPR)=55.166 E(VDW )=1466.469 E(ELEC)=-21577.892 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=17.277 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16992.065 grad(E)=1.359 E(BOND)=550.048 E(ANGL)=237.658 | | E(DIHE)=2254.037 E(IMPR)=55.732 E(VDW )=1469.033 E(ELEC)=-21581.928 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=17.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-16992.359 grad(E)=0.776 E(BOND)=549.730 E(ANGL)=237.718 | | E(DIHE)=2253.971 E(IMPR)=55.179 E(VDW )=1468.022 E(ELEC)=-21580.350 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=17.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.324 grad(E)=0.534 E(BOND)=550.483 E(ANGL)=237.453 | | E(DIHE)=2254.087 E(IMPR)=55.207 E(VDW )=1469.533 E(ELEC)=-21583.426 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=17.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16993.468 grad(E)=0.710 E(BOND)=551.029 E(ANGL)=237.387 | | E(DIHE)=2254.154 E(IMPR)=55.396 E(VDW )=1470.395 E(ELEC)=-21585.155 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=17.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-16994.216 grad(E)=0.941 E(BOND)=551.669 E(ANGL)=237.086 | | E(DIHE)=2254.192 E(IMPR)=55.724 E(VDW )=1472.474 E(ELEC)=-21588.683 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=17.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16994.246 grad(E)=0.779 E(BOND)=551.539 E(ANGL)=237.120 | | E(DIHE)=2254.185 E(IMPR)=55.565 E(VDW )=1472.131 E(ELEC)=-21588.106 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=17.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.192 grad(E)=0.545 E(BOND)=551.634 E(ANGL)=236.783 | | E(DIHE)=2254.155 E(IMPR)=55.331 E(VDW )=1473.898 E(ELEC)=-21590.357 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=17.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.239 grad(E)=0.661 E(BOND)=551.721 E(ANGL)=236.730 | | E(DIHE)=2254.149 E(IMPR)=55.369 E(VDW )=1474.392 E(ELEC)=-21590.979 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=17.324 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.960 grad(E)=0.717 E(BOND)=551.779 E(ANGL)=236.241 | | E(DIHE)=2254.157 E(IMPR)=55.316 E(VDW )=1475.988 E(ELEC)=-21592.896 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=17.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.960 grad(E)=0.722 E(BOND)=551.780 E(ANGL)=236.238 | | E(DIHE)=2254.157 E(IMPR)=55.320 E(VDW )=1476.000 E(ELEC)=-21592.909 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=17.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.809 grad(E)=0.529 E(BOND)=552.034 E(ANGL)=235.909 | | E(DIHE)=2254.181 E(IMPR)=55.248 E(VDW )=1477.551 E(ELEC)=-21595.248 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=17.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16996.836 grad(E)=0.624 E(BOND)=552.132 E(ANGL)=235.863 | | E(DIHE)=2254.187 E(IMPR)=55.313 E(VDW )=1477.888 E(ELEC)=-21595.751 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=17.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16997.719 grad(E)=0.479 E(BOND)=552.301 E(ANGL)=236.012 | | E(DIHE)=2254.095 E(IMPR)=55.184 E(VDW )=1479.312 E(ELEC)=-21598.127 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=17.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16997.846 grad(E)=0.657 E(BOND)=552.494 E(ANGL)=236.160 | | E(DIHE)=2254.048 E(IMPR)=55.284 E(VDW )=1480.100 E(ELEC)=-21599.424 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=17.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16998.639 grad(E)=0.889 E(BOND)=552.339 E(ANGL)=236.387 | | E(DIHE)=2253.983 E(IMPR)=55.411 E(VDW )=1482.274 E(ELEC)=-21602.511 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=17.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16998.677 grad(E)=0.723 E(BOND)=552.325 E(ANGL)=236.321 | | E(DIHE)=2253.993 E(IMPR)=55.286 E(VDW )=1481.889 E(ELEC)=-21601.970 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=17.482 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.264 grad(E)=0.895 E(BOND)=551.913 E(ANGL)=236.147 | | E(DIHE)=2253.985 E(IMPR)=55.505 E(VDW )=1483.597 E(ELEC)=-21603.923 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=17.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-16999.320 grad(E)=0.672 E(BOND)=551.975 E(ANGL)=236.165 | | E(DIHE)=2253.986 E(IMPR)=55.325 E(VDW )=1483.205 E(ELEC)=-21603.479 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=17.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17000.033 grad(E)=0.496 E(BOND)=551.550 E(ANGL)=235.885 | | E(DIHE)=2253.988 E(IMPR)=55.222 E(VDW )=1484.279 E(ELEC)=-21604.510 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=17.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17000.096 grad(E)=0.638 E(BOND)=551.437 E(ANGL)=235.812 | | E(DIHE)=2253.991 E(IMPR)=55.299 E(VDW )=1484.707 E(ELEC)=-21604.915 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=17.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17000.738 grad(E)=0.724 E(BOND)=551.177 E(ANGL)=235.846 | | E(DIHE)=2253.960 E(IMPR)=55.330 E(VDW )=1485.991 E(ELEC)=-21606.636 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=17.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17000.743 grad(E)=0.666 E(BOND)=551.187 E(ANGL)=235.837 | | E(DIHE)=2253.962 E(IMPR)=55.292 E(VDW )=1485.891 E(ELEC)=-21606.503 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=17.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17001.535 grad(E)=0.504 E(BOND)=551.292 E(ANGL)=236.143 | | E(DIHE)=2253.872 E(IMPR)=55.167 E(VDW )=1487.098 E(ELEC)=-21608.668 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=17.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17001.578 grad(E)=0.620 E(BOND)=551.375 E(ANGL)=236.267 | | E(DIHE)=2253.847 E(IMPR)=55.222 E(VDW )=1487.453 E(ELEC)=-21609.296 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=17.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17002.208 grad(E)=0.793 E(BOND)=551.833 E(ANGL)=236.275 | | E(DIHE)=2253.882 E(IMPR)=55.449 E(VDW )=1488.805 E(ELEC)=-21611.944 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=17.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.218 grad(E)=0.702 E(BOND)=551.766 E(ANGL)=236.265 | | E(DIHE)=2253.878 E(IMPR)=55.372 E(VDW )=1488.653 E(ELEC)=-21611.651 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=17.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.005 grad(E)=0.468 E(BOND)=552.159 E(ANGL)=236.003 | | E(DIHE)=2253.949 E(IMPR)=55.348 E(VDW )=1489.854 E(ELEC)=-21613.758 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=17.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17003.048 grad(E)=0.570 E(BOND)=552.330 E(ANGL)=235.959 | | E(DIHE)=2253.971 E(IMPR)=55.434 E(VDW )=1490.212 E(ELEC)=-21614.378 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=17.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.794 grad(E)=0.416 E(BOND)=552.324 E(ANGL)=235.708 | | E(DIHE)=2253.983 E(IMPR)=55.314 E(VDW )=1491.239 E(ELEC)=-21615.721 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=17.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17003.919 grad(E)=0.570 E(BOND)=552.424 E(ANGL)=235.621 | | E(DIHE)=2253.996 E(IMPR)=55.381 E(VDW )=1491.871 E(ELEC)=-21616.535 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=17.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0004 ----------------------- | Etotal =-17004.624 grad(E)=0.749 E(BOND)=552.803 E(ANGL)=235.987 | | E(DIHE)=2253.956 E(IMPR)=55.282 E(VDW )=1493.437 E(ELEC)=-21619.346 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=17.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17004.650 grad(E)=0.625 E(BOND)=552.706 E(ANGL)=235.906 | | E(DIHE)=2253.961 E(IMPR)=55.228 E(VDW )=1493.187 E(ELEC)=-21618.903 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=17.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17005.035 grad(E)=0.960 E(BOND)=553.314 E(ANGL)=236.289 | | E(DIHE)=2253.835 E(IMPR)=55.411 E(VDW )=1494.386 E(ELEC)=-21621.535 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=17.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17005.146 grad(E)=0.620 E(BOND)=553.080 E(ANGL)=236.141 | | E(DIHE)=2253.874 E(IMPR)=55.189 E(VDW )=1493.998 E(ELEC)=-21620.692 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=17.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.768 grad(E)=0.440 E(BOND)=553.505 E(ANGL)=236.244 | | E(DIHE)=2253.790 E(IMPR)=55.044 E(VDW )=1494.794 E(ELEC)=-21622.421 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=17.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17005.828 grad(E)=0.564 E(BOND)=553.743 E(ANGL)=236.324 | | E(DIHE)=2253.757 E(IMPR)=55.079 E(VDW )=1495.132 E(ELEC)=-21623.147 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=17.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.310 grad(E)=0.727 E(BOND)=553.829 E(ANGL)=236.139 | | E(DIHE)=2253.746 E(IMPR)=55.297 E(VDW )=1495.989 E(ELEC)=-21624.566 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=17.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17006.320 grad(E)=0.636 E(BOND)=553.805 E(ANGL)=236.154 | | E(DIHE)=2253.747 E(IMPR)=55.226 E(VDW )=1495.883 E(ELEC)=-21624.392 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=17.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.947 grad(E)=0.421 E(BOND)=553.490 E(ANGL)=235.940 | | E(DIHE)=2253.735 E(IMPR)=55.255 E(VDW )=1496.573 E(ELEC)=-21625.155 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=17.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17006.999 grad(E)=0.532 E(BOND)=553.424 E(ANGL)=235.894 | | E(DIHE)=2253.732 E(IMPR)=55.355 E(VDW )=1496.840 E(ELEC)=-21625.444 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=17.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.592 grad(E)=0.491 E(BOND)=553.031 E(ANGL)=235.935 | | E(DIHE)=2253.683 E(IMPR)=55.355 E(VDW )=1497.481 E(ELEC)=-21626.251 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=17.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17007.644 grad(E)=0.649 E(BOND)=552.922 E(ANGL)=235.984 | | E(DIHE)=2253.665 E(IMPR)=55.449 E(VDW )=1497.739 E(ELEC)=-21626.570 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=17.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.123 grad(E)=0.656 E(BOND)=552.747 E(ANGL)=236.231 | | E(DIHE)=2253.636 E(IMPR)=55.535 E(VDW )=1498.656 E(ELEC)=-21628.102 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=17.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17008.157 grad(E)=0.507 E(BOND)=552.756 E(ANGL)=236.162 | | E(DIHE)=2253.641 E(IMPR)=55.435 E(VDW )=1498.466 E(ELEC)=-21627.789 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=17.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.639 grad(E)=0.374 E(BOND)=552.657 E(ANGL)=236.212 | | E(DIHE)=2253.664 E(IMPR)=55.338 E(VDW )=1498.942 E(ELEC)=-21628.635 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=17.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.821 grad(E)=0.550 E(BOND)=552.664 E(ANGL)=236.344 | | E(DIHE)=2253.692 E(IMPR)=55.364 E(VDW )=1499.472 E(ELEC)=-21629.562 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=17.234 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17009.096 grad(E)=0.958 E(BOND)=552.594 E(ANGL)=236.393 | | E(DIHE)=2253.573 E(IMPR)=55.557 E(VDW )=1500.482 E(ELEC)=-21630.899 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=17.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17009.239 grad(E)=0.574 E(BOND)=552.580 E(ANGL)=236.349 | | E(DIHE)=2253.616 E(IMPR)=55.313 E(VDW )=1500.105 E(ELEC)=-21630.407 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=17.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.785 grad(E)=0.421 E(BOND)=552.440 E(ANGL)=236.223 | | E(DIHE)=2253.544 E(IMPR)=55.263 E(VDW )=1500.660 E(ELEC)=-21631.108 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=17.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17009.840 grad(E)=0.550 E(BOND)=552.432 E(ANGL)=236.203 | | E(DIHE)=2253.515 E(IMPR)=55.328 E(VDW )=1500.904 E(ELEC)=-21631.411 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=17.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17010.217 grad(E)=0.803 E(BOND)=552.616 E(ANGL)=235.955 | | E(DIHE)=2253.541 E(IMPR)=55.588 E(VDW )=1501.618 E(ELEC)=-21632.741 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=17.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17010.258 grad(E)=0.597 E(BOND)=552.549 E(ANGL)=236.001 | | E(DIHE)=2253.534 E(IMPR)=55.434 E(VDW )=1501.445 E(ELEC)=-21632.424 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=17.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.786 grad(E)=0.391 E(BOND)=552.953 E(ANGL)=235.769 | | E(DIHE)=2253.598 E(IMPR)=55.486 E(VDW )=1502.011 E(ELEC)=-21633.829 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=17.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17010.826 grad(E)=0.479 E(BOND)=553.142 E(ANGL)=235.713 | | E(DIHE)=2253.623 E(IMPR)=55.575 E(VDW )=1502.216 E(ELEC)=-21634.329 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=17.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17011.342 grad(E)=0.353 E(BOND)=553.510 E(ANGL)=235.690 | | E(DIHE)=2253.666 E(IMPR)=55.587 E(VDW )=1502.731 E(ELEC)=-21635.779 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=17.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17011.433 grad(E)=0.488 E(BOND)=553.813 E(ANGL)=235.722 | | E(DIHE)=2253.698 E(IMPR)=55.700 E(VDW )=1503.062 E(ELEC)=-21636.695 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=17.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-17011.983 grad(E)=0.603 E(BOND)=554.089 E(ANGL)=235.556 | | E(DIHE)=2253.717 E(IMPR)=55.750 E(VDW )=1503.913 E(ELEC)=-21638.356 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=17.404 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17011.988 grad(E)=0.549 E(BOND)=554.049 E(ANGL)=235.561 | | E(DIHE)=2253.715 E(IMPR)=55.720 E(VDW )=1503.837 E(ELEC)=-21638.210 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=17.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17012.285 grad(E)=0.783 E(BOND)=554.129 E(ANGL)=235.207 | | E(DIHE)=2253.810 E(IMPR)=55.896 E(VDW )=1504.628 E(ELEC)=-21639.401 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=17.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17012.367 grad(E)=0.509 E(BOND)=554.074 E(ANGL)=235.301 | | E(DIHE)=2253.778 E(IMPR)=55.717 E(VDW )=1504.375 E(ELEC)=-21639.025 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=17.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17012.824 grad(E)=0.350 E(BOND)=553.991 E(ANGL)=235.010 | | E(DIHE)=2253.798 E(IMPR)=55.695 E(VDW )=1504.845 E(ELEC)=-21639.635 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=17.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17012.910 grad(E)=0.470 E(BOND)=554.009 E(ANGL)=234.858 | | E(DIHE)=2253.813 E(IMPR)=55.770 E(VDW )=1505.161 E(ELEC)=-21640.037 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=17.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17013.264 grad(E)=0.662 E(BOND)=554.003 E(ANGL)=234.857 | | E(DIHE)=2253.847 E(IMPR)=55.820 E(VDW )=1505.795 E(ELEC)=-21641.153 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=17.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17013.284 grad(E)=0.533 E(BOND)=553.989 E(ANGL)=234.848 | | E(DIHE)=2253.840 E(IMPR)=55.753 E(VDW )=1505.675 E(ELEC)=-21640.945 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=17.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.738 grad(E)=0.398 E(BOND)=553.964 E(ANGL)=235.000 | | E(DIHE)=2253.851 E(IMPR)=55.695 E(VDW )=1506.151 E(ELEC)=-21641.988 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=17.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.759 grad(E)=0.482 E(BOND)=553.986 E(ANGL)=235.058 | | E(DIHE)=2253.854 E(IMPR)=55.729 E(VDW )=1506.281 E(ELEC)=-21642.265 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=17.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.082 grad(E)=0.626 E(BOND)=553.785 E(ANGL)=235.035 | | E(DIHE)=2253.812 E(IMPR)=55.857 E(VDW )=1506.703 E(ELEC)=-21642.917 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=17.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.090 grad(E)=0.537 E(BOND)=553.804 E(ANGL)=235.033 | | E(DIHE)=2253.818 E(IMPR)=55.802 E(VDW )=1506.644 E(ELEC)=-21642.828 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=17.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.504 grad(E)=0.355 E(BOND)=553.530 E(ANGL)=234.895 | | E(DIHE)=2253.805 E(IMPR)=55.681 E(VDW )=1506.998 E(ELEC)=-21643.076 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=17.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17014.531 grad(E)=0.436 E(BOND)=553.471 E(ANGL)=234.868 | | E(DIHE)=2253.801 E(IMPR)=55.696 E(VDW )=1507.117 E(ELEC)=-21643.157 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=17.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.913 grad(E)=0.327 E(BOND)=553.339 E(ANGL)=234.823 | | E(DIHE)=2253.866 E(IMPR)=55.614 E(VDW )=1507.365 E(ELEC)=-21643.552 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17014.961 grad(E)=0.435 E(BOND)=553.314 E(ANGL)=234.824 | | E(DIHE)=2253.899 E(IMPR)=55.645 E(VDW )=1507.492 E(ELEC)=-21643.749 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=17.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17015.338 grad(E)=0.535 E(BOND)=553.653 E(ANGL)=235.027 | | E(DIHE)=2253.928 E(IMPR)=55.633 E(VDW )=1507.835 E(ELEC)=-21645.007 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=17.547 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.343 grad(E)=0.483 E(BOND)=553.610 E(ANGL)=235.001 | | E(DIHE)=2253.925 E(IMPR)=55.612 E(VDW )=1507.801 E(ELEC)=-21644.886 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=17.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.667 grad(E)=0.544 E(BOND)=554.013 E(ANGL)=235.221 | | E(DIHE)=2253.877 E(IMPR)=55.570 E(VDW )=1508.029 E(ELEC)=-21646.011 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=17.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.674 grad(E)=0.468 E(BOND)=553.951 E(ANGL)=235.185 | | E(DIHE)=2253.883 E(IMPR)=55.542 E(VDW )=1507.998 E(ELEC)=-21645.863 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=17.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.048 grad(E)=0.371 E(BOND)=554.150 E(ANGL)=235.220 | | E(DIHE)=2253.782 E(IMPR)=55.483 E(VDW )=1508.159 E(ELEC)=-21646.508 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=17.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17016.069 grad(E)=0.457 E(BOND)=554.234 E(ANGL)=235.247 | | E(DIHE)=2253.752 E(IMPR)=55.511 E(VDW )=1508.209 E(ELEC)=-21646.701 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=17.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17016.324 grad(E)=0.602 E(BOND)=554.233 E(ANGL)=235.158 | | E(DIHE)=2253.655 E(IMPR)=55.588 E(VDW )=1508.427 E(ELEC)=-21647.021 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=17.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17016.351 grad(E)=0.452 E(BOND)=554.218 E(ANGL)=235.168 | | E(DIHE)=2253.677 E(IMPR)=55.513 E(VDW )=1508.374 E(ELEC)=-21646.946 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=17.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.697 grad(E)=0.373 E(BOND)=554.053 E(ANGL)=235.075 | | E(DIHE)=2253.635 E(IMPR)=55.449 E(VDW )=1508.532 E(ELEC)=-21647.020 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=17.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17016.715 grad(E)=0.463 E(BOND)=554.027 E(ANGL)=235.061 | | E(DIHE)=2253.623 E(IMPR)=55.472 E(VDW )=1508.580 E(ELEC)=-21647.041 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=17.488 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.976 grad(E)=0.604 E(BOND)=554.094 E(ANGL)=235.076 | | E(DIHE)=2253.559 E(IMPR)=55.516 E(VDW )=1508.732 E(ELEC)=-21647.467 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=17.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17016.999 grad(E)=0.462 E(BOND)=554.065 E(ANGL)=235.064 | | E(DIHE)=2253.573 E(IMPR)=55.451 E(VDW )=1508.696 E(ELEC)=-21647.373 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=17.455 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.354 grad(E)=0.311 E(BOND)=554.291 E(ANGL)=235.161 | | E(DIHE)=2253.492 E(IMPR)=55.362 E(VDW )=1508.767 E(ELEC)=-21647.945 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=17.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17017.384 grad(E)=0.384 E(BOND)=554.412 E(ANGL)=235.220 | | E(DIHE)=2253.462 E(IMPR)=55.374 E(VDW )=1508.797 E(ELEC)=-21648.165 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=17.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17017.736 grad(E)=0.317 E(BOND)=554.365 E(ANGL)=235.196 | | E(DIHE)=2253.394 E(IMPR)=55.326 E(VDW )=1508.862 E(ELEC)=-21648.322 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=17.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17017.768 grad(E)=0.416 E(BOND)=554.382 E(ANGL)=235.209 | | E(DIHE)=2253.367 E(IMPR)=55.351 E(VDW )=1508.891 E(ELEC)=-21648.386 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=17.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17017.947 grad(E)=0.674 E(BOND)=553.959 E(ANGL)=235.056 | | E(DIHE)=2253.390 E(IMPR)=55.354 E(VDW )=1508.973 E(ELEC)=-21648.023 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=17.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17018.019 grad(E)=0.425 E(BOND)=554.081 E(ANGL)=235.090 | | E(DIHE)=2253.381 E(IMPR)=55.269 E(VDW )=1508.942 E(ELEC)=-21648.150 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=17.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.011 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.121 E(NOE)= 0.733 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.066 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.652 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.496 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.196 E(NOE)= 1.929 ========== spectrum 1 restraint 542 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.491 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.141 E(NOE)= 0.997 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.354 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 673 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.071 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 685 ========== set-i-atoms 89 ASP HB1 set-j-atoms 91 THR HN R= 4.367 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 707 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.376 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 962 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.786 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.146 E(NOE)= 1.068 ========== spectrum 1 restraint 1044 ========== set-i-atoms 33 PRO HD1 set-j-atoms 56 LYS HE1 R= 6.944 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.124 E(NOE)= 0.772 ========== spectrum 1 restraint 1171 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.044 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.154 E(NOE)= 1.179 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 12 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 12 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.163570E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.831 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.830966 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.277 1.329 -0.052 0.672 250.000 ( 56 C | 57 N ) 1.273 1.329 -0.056 0.783 250.000 ( 62 C | 63 N ) 1.276 1.329 -0.053 0.708 250.000 ( 64 CA | 64 CB ) 1.598 1.540 0.058 0.849 250.000 ( 96 CA | 96 CB ) 1.592 1.540 0.052 0.680 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186521E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CB | 17 CG | 17 HG1 ) 103.421 108.724 -5.302 0.428 50.000 ( 17 CE | 17 NZ | 17 HZ1 ) 115.989 109.469 6.520 0.647 50.000 ( 22 N | 22 CA | 22 HA ) 102.038 108.051 -6.013 0.551 50.000 ( 22 N | 22 CA | 22 CB ) 116.329 110.476 5.852 2.608 250.000 ( 22 HA | 22 CA | 22 C ) 103.231 108.991 -5.761 0.505 50.000 ( 29 CA | 29 CB | 29 CG ) 117.649 112.595 5.054 1.946 250.000 ( 40 N | 40 CA | 40 C ) 104.821 111.140 -6.318 3.040 250.000 ( 39 C | 40 N | 40 CA ) 127.116 121.654 5.462 2.272 250.000 ( 56 N | 56 CA | 56 C ) 104.644 111.140 -6.496 3.213 250.000 ( 56 CA | 56 CB | 56 CG ) 119.456 114.059 5.397 2.218 250.000 ( 56 CD | 56 CE | 56 HE1 ) 117.394 108.724 8.670 1.145 50.000 ( 63 CA | 63 CB | 63 HB1 ) 103.706 109.283 -5.577 0.474 50.000 ( 64 C | 65 N | 65 HN ) 113.402 119.249 -5.847 0.521 50.000 ( 80 CE | 80 NZ | 80 HZ2 ) 115.647 109.469 6.178 0.581 50.000 ( 89 HN | 89 N | 89 CA ) 113.831 119.237 -5.406 0.445 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.368 120.002 -5.633 0.483 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.101 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10129 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -174.783 180.000 -5.217 0.829 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.833 180.000 5.167 0.813 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.802 180.000 5.198 0.823 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.957 180.000 -7.043 1.511 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -174.113 180.000 -5.887 1.056 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.945 180.000 6.055 1.117 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.987 180.000 6.013 1.101 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -174.991 180.000 -5.009 0.764 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.744 180.000 -6.256 1.192 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.091 180.000 -5.909 1.064 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.621 180.000 -7.379 1.659 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.339 180.000 -5.661 0.976 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.987 180.000 -6.013 1.101 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 174.098 180.000 5.902 1.061 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.559 180.000 8.441 2.170 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.036 180.000 6.964 1.477 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 172.122 180.000 7.878 1.890 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.004 180.000 5.996 1.095 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.613 180.000 -5.387 0.884 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.231 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.23105 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($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 4794 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4794 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 174333 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3690.558 grad(E)=2.597 E(BOND)=54.892 E(ANGL)=195.512 | | E(DIHE)=450.676 E(IMPR)=55.269 E(VDW )=-481.460 E(ELEC)=-3988.816 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=17.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4794 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_7.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= 4794 current= 0 HEAP: maximum use= 2441606 current use= 822672 X-PLOR: total CPU time= 874.4200 s X-PLOR: entry time at 09:05:52 28-Dec-04 X-PLOR: exit time at 09:20:27 28-Dec-04