XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:11 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_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/9d/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_7.pdb" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3700.48 COOR>REMARK E-NOE_restraints: 32.5098 COOR>REMARK E-CDIH_restraints: 6.033 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.216042E-02 COOR>REMARK RMS-CDIH_restraints: 0.829264 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 16 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:07 created by user: COOR>ATOM 1 HA MET 1 1.645 -0.741 -1.902 1.00 0.00 COOR>ATOM 2 CB MET 1 1.970 1.377 -1.904 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.118000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.752000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.466000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.455000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 38.082000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.963000 X-PLOR>evaluate ($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= 1761(MAXA= 36000) NBOND= 1757(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 132(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1890(MAXA= 36000) NBOND= 1843(MAXB= 36000) NTHETA= 3135(MAXT= 36000) NGRP= 175(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= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1995(MAXA= 36000) NBOND= 1913(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 210(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= 2643(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 426(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= 1995(MAXA= 36000) NBOND= 1913(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 210(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= 2643(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2124(MAXA= 36000) NBOND= 1999(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 253(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2772(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3429(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2334(MAXA= 36000) NBOND= 2139(MAXB= 36000) NTHETA= 3283(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2982(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3499(MAXT= 36000) NGRP= 539(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= 2580(MAXA= 36000) NBOND= 2303(MAXB= 36000) NTHETA= 3365(MAXT= 36000) NGRP= 405(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= 3228(MAXA= 36000) NBOND= 2735(MAXB= 36000) NTHETA= 3581(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2622(MAXA= 36000) NBOND= 2331(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 419(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= 3270(MAXA= 36000) NBOND= 2763(MAXB= 36000) NTHETA= 3595(MAXT= 36000) NGRP= 635(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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(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= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(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= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3396(MAXA= 36000) NBOND= 2847(MAXB= 36000) NTHETA= 3637(MAXT= 36000) NGRP= 677(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= 2919(MAXA= 36000) NBOND= 2529(MAXB= 36000) NTHETA= 3478(MAXT= 36000) NGRP= 518(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= 3567(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 3694(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3108(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 3541(MAXT= 36000) NGRP= 581(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3219(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3578(MAXT= 36000) NGRP= 618(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3867(MAXA= 36000) NBOND= 3161(MAXB= 36000) NTHETA= 3794(MAXT= 36000) NGRP= 834(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3342(MAXA= 36000) NBOND= 2811(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 659(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= 3990(MAXA= 36000) NBOND= 3243(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 875(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= 3501(MAXA= 36000) NBOND= 2917(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 712(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= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(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= 3555(MAXA= 36000) NBOND= 2953(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 730(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= 4203(MAXA= 36000) NBOND= 3385(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 946(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= 3555(MAXA= 36000) NBOND= 2953(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 730(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= 4203(MAXA= 36000) NBOND= 3385(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 946(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= 3699(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 778(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= 4347(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 994(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= 3879(MAXA= 36000) NBOND= 3169(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 838(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= 4527(MAXA= 36000) NBOND= 3601(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1054(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= 3879(MAXA= 36000) NBOND= 3169(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 838(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= 4527(MAXA= 36000) NBOND= 3601(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1054(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= 3885(MAXA= 36000) NBOND= 3173(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 840(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= 4533(MAXA= 36000) NBOND= 3605(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 1056(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= 4017(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 884(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= 4665(MAXA= 36000) NBOND= 3693(MAXB= 36000) NTHETA= 4060(MAXT= 36000) NGRP= 1100(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= 4119(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4767(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1134(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= 4119(MAXA= 36000) NBOND= 3329(MAXB= 36000) NTHETA= 3878(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4767(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1134(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= 4131(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(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= 4377(MAXA= 36000) NBOND= 3501(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 1004(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= 5025(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4180(MAXT= 36000) NGRP= 1220(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= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(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= 5217(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 1284(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= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(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= 5217(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 1284(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= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(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= 5217(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(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= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(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= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(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= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(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= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(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= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 5619(MAXA= 36000) NBOND= 4329(MAXB= 36000) NTHETA= 4378(MAXT= 36000) NGRP= 1418(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(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 4971 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 3 atoms have been selected out of 4971 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 1 atoms have been selected out of 4971 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4971 SELRPN: 2 atoms have been selected out of 4971 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4971 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 4971 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4971 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4971 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4971 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3294 atoms have been selected out of 4971 SELRPN: 3294 atoms have been selected out of 4971 SELRPN: 3294 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4971 SELRPN: 1677 atoms have been selected out of 4971 SELRPN: 1677 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9882 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 480987 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8791.648 grad(E)=24.422 E(BOND)=255.868 E(ANGL)=373.179 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1155.651 E(ELEC)=-11343.908 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8879.409 grad(E)=23.712 E(BOND)=260.778 E(ANGL)=380.427 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1147.636 E(ELEC)=-11435.813 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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 =-8996.795 grad(E)=23.488 E(BOND)=340.140 E(ANGL)=493.892 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1123.885 E(ELEC)=-11722.275 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9148.748 grad(E)=22.989 E(BOND)=453.089 E(ANGL)=424.382 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1105.417 E(ELEC)=-11899.199 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9216.630 grad(E)=23.129 E(BOND)=669.680 E(ANGL)=381.074 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1084.716 E(ELEC)=-12119.664 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9428.881 grad(E)=22.961 E(BOND)=710.796 E(ANGL)=383.116 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1089.793 E(ELEC)=-12380.148 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9562.256 grad(E)=23.760 E(BOND)=993.962 E(ANGL)=400.870 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1112.176 E(ELEC)=-12836.826 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9916.241 grad(E)=24.924 E(BOND)=853.135 E(ANGL)=453.619 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1164.087 E(ELEC)=-13154.644 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9916.353 grad(E)=25.003 E(BOND)=852.905 E(ANGL)=457.893 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1165.592 E(ELEC)=-13160.305 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10263.730 grad(E)=24.213 E(BOND)=852.151 E(ANGL)=459.703 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1226.199 E(ELEC)=-13569.347 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10269.593 grad(E)=23.881 E(BOND)=838.320 E(ANGL)=433.344 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1216.225 E(ELEC)=-13525.046 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10409.584 grad(E)=23.229 E(BOND)=619.932 E(ANGL)=412.643 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1203.116 E(ELEC)=-13412.838 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10413.941 grad(E)=22.997 E(BOND)=643.492 E(ANGL)=399.699 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1204.808 E(ELEC)=-13429.502 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10478.053 grad(E)=22.778 E(BOND)=558.197 E(ANGL)=384.135 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1201.351 E(ELEC)=-13389.300 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10496.234 grad(E)=22.932 E(BOND)=503.896 E(ANGL)=387.288 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1198.726 E(ELEC)=-13353.706 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10546.725 grad(E)=23.103 E(BOND)=442.699 E(ANGL)=464.765 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1183.989 E(ELEC)=-13405.740 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10550.682 grad(E)=22.899 E(BOND)=453.124 E(ANGL)=436.478 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1186.844 E(ELEC)=-13394.691 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10631.101 grad(E)=22.827 E(BOND)=410.676 E(ANGL)=431.882 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1180.825 E(ELEC)=-13422.047 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10718.311 grad(E)=23.264 E(BOND)=398.753 E(ANGL)=430.373 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1175.977 E(ELEC)=-13490.977 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10930.222 grad(E)=23.294 E(BOND)=509.826 E(ANGL)=408.549 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1151.614 E(ELEC)=-13767.774 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10945.361 grad(E)=23.664 E(BOND)=579.611 E(ANGL)=424.787 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1148.920 E(ELEC)=-13866.242 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481441 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10921.497 grad(E)=24.571 E(BOND)=980.214 E(ANGL)=488.287 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1120.453 E(ELEC)=-14278.014 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-11053.961 grad(E)=22.818 E(BOND)=721.817 E(ANGL)=388.481 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1131.276 E(ELEC)=-14063.098 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11089.396 grad(E)=22.736 E(BOND)=670.121 E(ANGL)=385.528 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1128.971 E(ELEC)=-14041.578 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11120.721 grad(E)=22.920 E(BOND)=594.360 E(ANGL)=388.461 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1124.772 E(ELEC)=-13995.876 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11170.448 grad(E)=23.163 E(BOND)=553.618 E(ANGL)=435.671 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1135.195 E(ELEC)=-14062.495 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11174.511 grad(E)=22.934 E(BOND)=559.416 E(ANGL)=414.181 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1132.548 E(ELEC)=-14048.219 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11238.314 grad(E)=22.979 E(BOND)=537.768 E(ANGL)=431.541 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1153.082 E(ELEC)=-14128.267 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-11246.340 grad(E)=23.178 E(BOND)=541.748 E(ANGL)=449.144 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1166.828 E(ELEC)=-14171.622 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11302.638 grad(E)=22.895 E(BOND)=503.290 E(ANGL)=395.269 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1184.051 E(ELEC)=-14152.811 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11304.577 grad(E)=22.793 E(BOND)=507.307 E(ANGL)=395.120 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1181.135 E(ELEC)=-14155.702 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11339.999 grad(E)=22.734 E(BOND)=514.661 E(ANGL)=391.741 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1187.015 E(ELEC)=-14200.979 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11402.882 grad(E)=23.099 E(BOND)=593.504 E(ANGL)=415.070 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1219.275 E(ELEC)=-14398.294 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11456.897 grad(E)=23.332 E(BOND)=739.930 E(ANGL)=419.742 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1254.825 E(ELEC)=-14638.957 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-11472.267 grad(E)=22.922 E(BOND)=678.675 E(ANGL)=401.294 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1240.940 E(ELEC)=-14560.739 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11547.568 grad(E)=22.765 E(BOND)=617.790 E(ANGL)=390.705 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1258.561 E(ELEC)=-14582.186 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11587.698 grad(E)=22.920 E(BOND)=578.276 E(ANGL)=389.799 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1287.706 E(ELEC)=-14611.042 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482016 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-11600.423 grad(E)=23.948 E(BOND)=560.749 E(ANGL)=527.541 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1323.939 E(ELEC)=-14780.216 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-11652.499 grad(E)=22.879 E(BOND)=554.266 E(ANGL)=425.699 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1305.336 E(ELEC)=-14705.364 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 0.0006 ----------------------- | Etotal =-11706.480 grad(E)=22.733 E(BOND)=502.084 E(ANGL)=414.095 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1320.482 E(ELEC)=-14710.704 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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 | ------------------------------------------------------------------------------- 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 4971 X-PLOR> vector do (refx=x) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14913 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 482026 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 =-11706.480 grad(E)=22.733 E(BOND)=502.084 E(ANGL)=414.095 | | E(DIHE)=710.677 E(IMPR)=18.343 E(VDW )=1320.482 E(ELEC)=-14710.704 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=32.510 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.488 grad(E)=21.326 E(BOND)=494.071 E(ANGL)=412.791 | | E(DIHE)=710.647 E(IMPR)=18.413 E(VDW )=1307.996 E(ELEC)=-14710.870 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=32.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11878.093 grad(E)=14.073 E(BOND)=429.844 E(ANGL)=401.530 | | E(DIHE)=710.379 E(IMPR)=19.052 E(VDW )=1235.679 E(ELEC)=-14712.356 | | E(HARM)=0.023 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=32.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-12049.644 grad(E)=8.943 E(BOND)=340.070 E(ANGL)=379.935 | | E(DIHE)=709.806 E(IMPR)=20.507 E(VDW )=1179.052 E(ELEC)=-14715.530 | | E(HARM)=0.197 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=31.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-12129.816 grad(E)=7.511 E(BOND)=316.919 E(ANGL)=356.544 | | E(DIHE)=709.116 E(IMPR)=22.489 E(VDW )=1149.129 E(ELEC)=-14719.355 | | E(HARM)=0.634 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=30.300 | | 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12238.534 grad(E)=5.407 E(BOND)=285.184 E(ANGL)=331.534 | | E(DIHE)=708.643 E(IMPR)=25.679 E(VDW )=1113.937 E(ELEC)=-14736.537 | | E(HARM)=1.062 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=28.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-12306.827 grad(E)=7.619 E(BOND)=323.612 E(ANGL)=303.703 | | E(DIHE)=707.809 E(IMPR)=29.593 E(VDW )=1061.970 E(ELEC)=-14764.074 | | E(HARM)=2.365 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=25.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-12502.013 grad(E)=6.271 E(BOND)=367.044 E(ANGL)=229.842 | | E(DIHE)=704.886 E(IMPR)=47.131 E(VDW )=959.279 E(ELEC)=-14837.945 | | E(HARM)=6.277 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=18.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12481.418 grad(E)=7.376 E(BOND)=397.309 E(ANGL)=222.321 | | E(DIHE)=704.324 E(IMPR)=77.104 E(VDW )=941.810 E(ELEC)=-14852.384 | | E(HARM)=7.450 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=17.150 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12618.271 grad(E)=5.282 E(BOND)=359.437 E(ANGL)=197.423 | | E(DIHE)=701.927 E(IMPR)=87.040 E(VDW )=893.603 E(ELEC)=-14886.278 | | E(HARM)=10.852 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=14.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12618.799 grad(E)=6.457 E(BOND)=381.307 E(ANGL)=195.041 | | E(DIHE)=701.283 E(IMPR)=90.233 E(VDW )=880.806 E(ELEC)=-14896.715 | | E(HARM)=12.161 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=13.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12759.889 grad(E)=6.100 E(BOND)=381.714 E(ANGL)=200.279 | | E(DIHE)=697.678 E(IMPR)=91.750 E(VDW )=798.564 E(ELEC)=-14966.004 | | E(HARM)=23.110 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=8.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12759.946 grad(E)=6.209 E(BOND)=383.742 E(ANGL)=200.840 | | E(DIHE)=697.607 E(IMPR)=91.827 E(VDW )=797.081 E(ELEC)=-14967.420 | | E(HARM)=23.391 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=8.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12877.735 grad(E)=5.589 E(BOND)=373.296 E(ANGL)=232.093 | | E(DIHE)=693.794 E(IMPR)=105.811 E(VDW )=716.521 E(ELEC)=-15056.475 | | E(HARM)=44.906 E(CDIH)=6.583 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-12880.671 grad(E)=4.794 E(BOND)=362.563 E(ANGL)=223.705 | | E(DIHE)=694.277 E(IMPR)=103.896 E(VDW )=725.890 E(ELEC)=-15044.583 | | E(HARM)=41.512 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-12963.465 grad(E)=3.651 E(BOND)=334.492 E(ANGL)=234.293 | | E(DIHE)=692.620 E(IMPR)=105.867 E(VDW )=690.164 E(ELEC)=-15085.055 | | E(HARM)=55.013 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=5.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-12964.465 grad(E)=4.042 E(BOND)=338.194 E(ANGL)=236.751 | | E(DIHE)=692.429 E(IMPR)=106.221 E(VDW )=686.190 E(ELEC)=-15089.978 | | E(HARM)=56.862 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=5.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13038.612 grad(E)=3.507 E(BOND)=313.741 E(ANGL)=225.456 | | E(DIHE)=691.596 E(IMPR)=105.664 E(VDW )=667.993 E(ELEC)=-15116.968 | | E(HARM)=66.474 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=5.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13043.340 grad(E)=4.467 E(BOND)=319.718 E(ANGL)=225.222 | | E(DIHE)=691.342 E(IMPR)=106.197 E(VDW )=662.571 E(ELEC)=-15125.660 | | E(HARM)=70.012 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=5.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13126.474 grad(E)=3.347 E(BOND)=296.213 E(ANGL)=213.106 | | E(DIHE)=691.343 E(IMPR)=106.364 E(VDW )=647.939 E(ELEC)=-15173.623 | | E(HARM)=83.753 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=5.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13126.812 grad(E)=3.573 E(BOND)=297.941 E(ANGL)=213.738 | | E(DIHE)=691.351 E(IMPR)=106.551 E(VDW )=647.060 E(ELEC)=-15176.883 | | E(HARM)=84.834 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13180.123 grad(E)=3.649 E(BOND)=303.496 E(ANGL)=207.204 | | E(DIHE)=691.130 E(IMPR)=106.676 E(VDW )=636.029 E(ELEC)=-15232.240 | | E(HARM)=98.054 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13180.125 grad(E)=3.631 E(BOND)=303.262 E(ANGL)=207.189 | | E(DIHE)=691.130 E(IMPR)=106.672 E(VDW )=636.079 E(ELEC)=-15231.960 | | E(HARM)=97.981 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=6.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13233.616 grad(E)=3.633 E(BOND)=322.803 E(ANGL)=200.086 | | E(DIHE)=691.024 E(IMPR)=109.119 E(VDW )=623.525 E(ELEC)=-15304.624 | | E(HARM)=114.528 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=7.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13233.617 grad(E)=3.643 E(BOND)=322.965 E(ANGL)=200.094 | | E(DIHE)=691.023 E(IMPR)=109.127 E(VDW )=623.495 E(ELEC)=-15304.825 | | E(HARM)=114.578 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=7.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13296.428 grad(E)=3.049 E(BOND)=348.428 E(ANGL)=193.568 | | E(DIHE)=690.970 E(IMPR)=109.287 E(VDW )=612.566 E(ELEC)=-15396.808 | | E(HARM)=135.429 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=8.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13298.272 grad(E)=3.587 E(BOND)=361.054 E(ANGL)=194.586 | | E(DIHE)=690.967 E(IMPR)=109.467 E(VDW )=610.753 E(ELEC)=-15415.526 | | E(HARM)=140.101 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=8.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-13346.481 grad(E)=4.454 E(BOND)=376.488 E(ANGL)=189.378 | | E(DIHE)=690.301 E(IMPR)=108.498 E(VDW )=607.453 E(ELEC)=-15494.739 | | E(HARM)=164.112 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=9.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13349.723 grad(E)=3.514 E(BOND)=363.906 E(ANGL)=188.211 | | E(DIHE)=690.432 E(IMPR)=108.519 E(VDW )=607.780 E(ELEC)=-15478.889 | | E(HARM)=158.917 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=9.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13399.220 grad(E)=3.322 E(BOND)=345.918 E(ANGL)=181.895 | | E(DIHE)=690.270 E(IMPR)=103.065 E(VDW )=611.962 E(ELEC)=-15516.196 | | E(HARM)=171.778 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=10.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13399.354 grad(E)=3.480 E(BOND)=346.772 E(ANGL)=182.038 | | E(DIHE)=690.262 E(IMPR)=102.821 E(VDW )=612.264 E(ELEC)=-15518.235 | | E(HARM)=172.557 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=10.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13448.246 grad(E)=3.039 E(BOND)=315.169 E(ANGL)=183.148 | | E(DIHE)=689.910 E(IMPR)=97.055 E(VDW )=623.854 E(ELEC)=-15554.555 | | E(HARM)=184.373 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=11.479 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13448.258 grad(E)=2.991 E(BOND)=315.086 E(ANGL)=183.006 | | E(DIHE)=689.915 E(IMPR)=97.125 E(VDW )=623.660 E(ELEC)=-15554.005 | | E(HARM)=184.174 E(CDIH)=1.320 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13481.886 grad(E)=3.028 E(BOND)=300.380 E(ANGL)=178.721 | | E(DIHE)=689.420 E(IMPR)=93.472 E(VDW )=632.810 E(ELEC)=-15583.496 | | E(HARM)=193.962 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=11.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13482.083 grad(E)=2.806 E(BOND)=299.482 E(ANGL)=178.569 | | E(DIHE)=689.454 E(IMPR)=93.698 E(VDW )=632.115 E(ELEC)=-15581.413 | | E(HARM)=193.215 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=11.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13518.353 grad(E)=2.470 E(BOND)=302.518 E(ANGL)=181.348 | | E(DIHE)=688.667 E(IMPR)=90.102 E(VDW )=635.208 E(ELEC)=-15631.801 | | E(HARM)=203.365 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=11.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13520.157 grad(E)=3.051 E(BOND)=309.376 E(ANGL)=183.821 | | E(DIHE)=688.457 E(IMPR)=89.236 E(VDW )=636.239 E(ELEC)=-15645.864 | | E(HARM)=206.410 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=11.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13557.178 grad(E)=2.951 E(BOND)=336.049 E(ANGL)=191.986 | | E(DIHE)=686.938 E(IMPR)=88.460 E(VDW )=638.348 E(ELEC)=-15732.943 | | E(HARM)=222.785 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=9.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13557.210 grad(E)=2.868 E(BOND)=334.491 E(ANGL)=191.528 | | E(DIHE)=686.980 E(IMPR)=88.467 E(VDW )=638.261 E(ELEC)=-15730.439 | | E(HARM)=222.284 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=10.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13590.080 grad(E)=2.641 E(BOND)=347.357 E(ANGL)=197.237 | | E(DIHE)=686.179 E(IMPR)=86.797 E(VDW )=640.517 E(ELEC)=-15794.386 | | E(HARM)=235.744 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=9.101 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14913 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13825.824 grad(E)=2.693 E(BOND)=347.357 E(ANGL)=197.237 | | E(DIHE)=686.179 E(IMPR)=86.797 E(VDW )=640.517 E(ELEC)=-15794.386 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=9.101 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13834.454 grad(E)=2.034 E(BOND)=340.886 E(ANGL)=196.191 | | E(DIHE)=686.067 E(IMPR)=86.858 E(VDW )=640.398 E(ELEC)=-15795.280 | | E(HARM)=0.006 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=9.108 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13844.077 grad(E)=2.052 E(BOND)=335.241 E(ANGL)=194.968 | | E(DIHE)=685.772 E(IMPR)=87.037 E(VDW )=640.116 E(ELEC)=-15797.648 | | E(HARM)=0.081 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=9.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13860.333 grad(E)=1.500 E(BOND)=321.811 E(ANGL)=190.218 | | E(DIHE)=685.707 E(IMPR)=87.231 E(VDW )=639.290 E(ELEC)=-15795.032 | | E(HARM)=0.212 E(CDIH)=1.086 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13866.834 grad(E)=2.202 E(BOND)=315.461 E(ANGL)=187.364 | | E(DIHE)=685.636 E(IMPR)=87.540 E(VDW )=638.469 E(ELEC)=-15792.035 | | E(HARM)=0.517 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=9.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13889.818 grad(E)=2.333 E(BOND)=302.606 E(ANGL)=183.516 | | E(DIHE)=685.455 E(IMPR)=89.291 E(VDW )=636.098 E(ELEC)=-15798.997 | | E(HARM)=1.606 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=9.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13889.821 grad(E)=2.362 E(BOND)=302.640 E(ANGL)=183.537 | | E(DIHE)=685.453 E(IMPR)=89.317 E(VDW )=636.073 E(ELEC)=-15799.081 | | E(HARM)=1.624 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=9.303 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13913.958 grad(E)=2.285 E(BOND)=306.080 E(ANGL)=185.874 | | E(DIHE)=684.814 E(IMPR)=92.767 E(VDW )=633.338 E(ELEC)=-15831.162 | | E(HARM)=3.653 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=9.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13914.009 grad(E)=2.393 E(BOND)=306.987 E(ANGL)=186.275 | | E(DIHE)=684.784 E(IMPR)=92.957 E(VDW )=633.229 E(ELEC)=-15832.713 | | E(HARM)=3.779 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=9.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13940.366 grad(E)=2.120 E(BOND)=316.965 E(ANGL)=189.598 | | E(DIHE)=683.948 E(IMPR)=96.334 E(VDW )=632.475 E(ELEC)=-15877.491 | | E(HARM)=7.080 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=9.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13940.574 grad(E)=2.311 E(BOND)=319.638 E(ANGL)=190.379 | | E(DIHE)=683.870 E(IMPR)=96.708 E(VDW )=632.458 E(ELEC)=-15881.849 | | E(HARM)=7.473 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=9.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13967.056 grad(E)=2.318 E(BOND)=339.293 E(ANGL)=193.422 | | E(DIHE)=683.075 E(IMPR)=99.992 E(VDW )=633.703 E(ELEC)=-15938.490 | | E(HARM)=12.062 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=8.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13967.201 grad(E)=2.493 E(BOND)=342.383 E(ANGL)=193.962 | | E(DIHE)=683.013 E(IMPR)=100.273 E(VDW )=633.848 E(ELEC)=-15943.016 | | E(HARM)=12.492 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=8.587 | | 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 482467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13995.990 grad(E)=2.452 E(BOND)=360.367 E(ANGL)=201.204 | | E(DIHE)=681.239 E(IMPR)=102.930 E(VDW )=637.373 E(ELEC)=-16007.197 | | E(HARM)=19.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=7.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13996.166 grad(E)=2.650 E(BOND)=363.554 E(ANGL)=202.245 | | E(DIHE)=681.091 E(IMPR)=103.167 E(VDW )=637.720 E(ELEC)=-16012.646 | | E(HARM)=19.637 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=7.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-14032.928 grad(E)=2.369 E(BOND)=359.173 E(ANGL)=209.053 | | E(DIHE)=679.666 E(IMPR)=104.763 E(VDW )=643.034 E(ELEC)=-16065.667 | | E(HARM)=28.545 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=7.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-14035.960 grad(E)=3.106 E(BOND)=364.576 E(ANGL)=214.469 | | E(DIHE)=679.139 E(IMPR)=105.449 E(VDW )=645.347 E(ELEC)=-16086.002 | | E(HARM)=32.551 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=6.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-14070.859 grad(E)=2.969 E(BOND)=350.421 E(ANGL)=236.921 | | E(DIHE)=677.345 E(IMPR)=106.930 E(VDW )=655.157 E(ELEC)=-16155.302 | | E(HARM)=49.205 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-14071.414 grad(E)=2.614 E(BOND)=348.916 E(ANGL)=233.460 | | E(DIHE)=677.539 E(IMPR)=106.731 E(VDW )=653.972 E(ELEC)=-16147.531 | | E(HARM)=47.128 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=6.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-14100.079 grad(E)=2.427 E(BOND)=336.136 E(ANGL)=241.105 | | E(DIHE)=676.458 E(IMPR)=106.678 E(VDW )=661.210 E(ELEC)=-16188.976 | | E(HARM)=59.068 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=6.545 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14100.656 grad(E)=2.790 E(BOND)=337.261 E(ANGL)=242.921 | | E(DIHE)=676.284 E(IMPR)=106.706 E(VDW )=662.459 E(ELEC)=-16195.800 | | E(HARM)=61.197 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=6.549 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14141.537 grad(E)=2.297 E(BOND)=320.020 E(ANGL)=237.279 | | E(DIHE)=675.310 E(IMPR)=106.173 E(VDW )=671.933 E(ELEC)=-16237.589 | | E(HARM)=76.895 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=6.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-14149.227 grad(E)=3.336 E(BOND)=322.071 E(ANGL)=237.148 | | E(DIHE)=674.686 E(IMPR)=106.114 E(VDW )=678.757 E(ELEC)=-16265.682 | | E(HARM)=88.706 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=7.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14192.245 grad(E)=3.366 E(BOND)=324.737 E(ANGL)=229.178 | | E(DIHE)=673.989 E(IMPR)=104.543 E(VDW )=700.604 E(ELEC)=-16358.095 | | E(HARM)=121.962 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=7.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-14192.846 grad(E)=2.998 E(BOND)=320.858 E(ANGL)=229.034 | | E(DIHE)=674.057 E(IMPR)=104.646 E(VDW )=698.171 E(ELEC)=-16348.292 | | E(HARM)=118.134 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=7.803 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-14230.420 grad(E)=2.524 E(BOND)=332.911 E(ANGL)=221.759 | | E(DIHE)=673.133 E(IMPR)=102.987 E(VDW )=715.637 E(ELEC)=-16432.117 | | E(HARM)=144.317 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=8.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14230.574 grad(E)=2.686 E(BOND)=335.467 E(ANGL)=221.713 | | E(DIHE)=673.071 E(IMPR)=102.898 E(VDW )=716.883 E(ELEC)=-16437.856 | | E(HARM)=146.231 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=8.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-14255.865 grad(E)=2.647 E(BOND)=354.946 E(ANGL)=213.371 | | E(DIHE)=672.682 E(IMPR)=101.009 E(VDW )=731.231 E(ELEC)=-16509.831 | | E(HARM)=169.551 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=9.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-14256.556 grad(E)=2.246 E(BOND)=349.027 E(ANGL)=213.809 | | E(DIHE)=672.735 E(IMPR)=101.239 E(VDW )=729.147 E(ELEC)=-16499.709 | | E(HARM)=166.128 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=9.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-14275.005 grad(E)=1.869 E(BOND)=362.473 E(ANGL)=209.905 | | E(DIHE)=672.567 E(IMPR)=100.132 E(VDW )=736.676 E(ELEC)=-16547.079 | | E(HARM)=179.453 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=9.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14275.014 grad(E)=1.908 E(BOND)=363.073 E(ANGL)=209.881 | | E(DIHE)=672.563 E(IMPR)=100.110 E(VDW )=736.845 E(ELEC)=-16548.113 | | E(HARM)=179.753 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14292.608 grad(E)=1.652 E(BOND)=362.358 E(ANGL)=209.699 | | E(DIHE)=672.056 E(IMPR)=98.996 E(VDW )=741.603 E(ELEC)=-16576.941 | | E(HARM)=188.666 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=9.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-14294.648 grad(E)=2.254 E(BOND)=366.480 E(ANGL)=210.890 | | E(DIHE)=671.824 E(IMPR)=98.546 E(VDW )=743.945 E(ELEC)=-16590.606 | | E(HARM)=193.065 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=9.755 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14313.338 grad(E)=2.132 E(BOND)=353.521 E(ANGL)=212.963 | | E(DIHE)=671.126 E(IMPR)=97.033 E(VDW )=750.515 E(ELEC)=-16616.009 | | E(HARM)=206.064 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=9.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14313.379 grad(E)=2.034 E(BOND)=353.476 E(ANGL)=212.688 | | E(DIHE)=671.156 E(IMPR)=97.088 E(VDW )=750.207 E(ELEC)=-16614.872 | | E(HARM)=205.459 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=9.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14332.005 grad(E)=1.713 E(BOND)=339.014 E(ANGL)=215.718 | | E(DIHE)=670.715 E(IMPR)=96.821 E(VDW )=753.801 E(ELEC)=-16634.011 | | E(HARM)=214.792 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=9.362 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14333.099 grad(E)=2.133 E(BOND)=337.926 E(ANGL)=217.572 | | E(DIHE)=670.587 E(IMPR)=96.807 E(VDW )=755.018 E(ELEC)=-16639.937 | | E(HARM)=217.819 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=9.271 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14351.455 grad(E)=2.223 E(BOND)=334.066 E(ANGL)=225.962 | | E(DIHE)=669.493 E(IMPR)=96.841 E(VDW )=757.109 E(ELEC)=-16674.465 | | E(HARM)=229.241 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=8.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14351.552 grad(E)=2.077 E(BOND)=333.353 E(ANGL)=225.153 | | E(DIHE)=669.564 E(IMPR)=96.821 E(VDW )=756.938 E(ELEC)=-16672.130 | | E(HARM)=228.431 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=8.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14368.780 grad(E)=2.001 E(BOND)=338.680 E(ANGL)=228.659 | | E(DIHE)=668.549 E(IMPR)=97.083 E(VDW )=756.908 E(ELEC)=-16705.498 | | E(HARM)=237.077 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=7.975 | | E(COUP)=0.000 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4971 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41136 7.94096 20.57606 velocity [A/ps] : 0.00920 -0.02104 0.00004 ang. mom. [amu A/ps] : 87700.00145 -44652.76823 49147.53351 kin. ener. [Kcal/mol] : 0.15655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41136 7.94096 20.57606 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)=-13164.264 E(kin)=1441.593 temperature=97.290 | | Etotal =-14605.858 grad(E)=2.089 E(BOND)=338.680 E(ANGL)=228.659 | | E(DIHE)=668.549 E(IMPR)=97.083 E(VDW )=756.908 E(ELEC)=-16705.498 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=7.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11758.594 E(kin)=1307.868 temperature=88.265 | | Etotal =-13066.462 grad(E)=16.375 E(BOND)=825.034 E(ANGL)=549.818 | | E(DIHE)=666.143 E(IMPR)=117.930 E(VDW )=716.778 E(ELEC)=-16433.924 | | E(HARM)=480.529 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=9.086 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12286.370 E(kin)=1255.577 temperature=84.736 | | Etotal =-13541.947 grad(E)=13.402 E(BOND)=630.295 E(ANGL)=447.827 | | E(DIHE)=667.547 E(IMPR)=111.387 E(VDW )=778.489 E(ELEC)=-16558.085 | | E(HARM)=368.534 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=443.721 E(kin)=150.545 temperature=10.160 | | Etotal =360.816 grad(E)=2.365 E(BOND)=83.493 E(ANGL)=72.596 | | E(DIHE)=1.026 E(IMPR)=6.507 E(VDW )=29.335 E(ELEC)=101.093 | | E(HARM)=167.221 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=0.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11898.514 E(kin)=1494.826 temperature=100.883 | | Etotal =-13393.340 grad(E)=15.703 E(BOND)=656.912 E(ANGL)=536.075 | | E(DIHE)=667.466 E(IMPR)=117.609 E(VDW )=833.939 E(ELEC)=-16677.783 | | E(HARM)=457.871 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=12.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11799.879 E(kin)=1511.744 temperature=102.024 | | Etotal =-13311.623 grad(E)=14.708 E(BOND)=675.196 E(ANGL)=511.225 | | E(DIHE)=665.920 E(IMPR)=122.660 E(VDW )=768.432 E(ELEC)=-16564.277 | | E(HARM)=494.929 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=11.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.313 E(kin)=103.751 temperature=7.002 | | Etotal =114.034 grad(E)=1.563 E(BOND)=74.634 E(ANGL)=53.918 | | E(DIHE)=1.017 E(IMPR)=3.107 E(VDW )=37.513 E(ELEC)=85.526 | | E(HARM)=26.473 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=1.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12043.125 E(kin)=1383.661 temperature=93.380 | | Etotal =-13426.785 grad(E)=14.055 E(BOND)=652.746 E(ANGL)=479.526 | | E(DIHE)=666.733 E(IMPR)=117.023 E(VDW )=773.461 E(ELEC)=-16561.181 | | E(HARM)=431.731 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=10.217 | | 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 100 steps ----------------------- | E(kin)+E(total)=398.412 E(kin)=181.987 temperature=12.282 | | Etotal =291.305 grad(E)=2.108 E(BOND)=82.308 E(ANGL)=71.369 | | E(DIHE)=1.306 E(IMPR)=7.600 E(VDW )=34.046 E(ELEC)=93.684 | | E(HARM)=135.373 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11890.865 E(kin)=1538.748 temperature=103.847 | | Etotal =-13429.614 grad(E)=13.593 E(BOND)=641.414 E(ANGL)=470.450 | | E(DIHE)=677.796 E(IMPR)=114.527 E(VDW )=739.834 E(ELEC)=-16560.664 | | E(HARM)=473.292 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=12.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11903.373 E(kin)=1481.708 temperature=99.997 | | Etotal =-13385.081 grad(E)=14.360 E(BOND)=658.218 E(ANGL)=491.447 | | E(DIHE)=671.987 E(IMPR)=114.238 E(VDW )=805.371 E(ELEC)=-16593.010 | | E(HARM)=452.077 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=11.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.290 E(kin)=83.949 temperature=5.666 | | Etotal =80.873 grad(E)=1.289 E(BOND)=61.218 E(ANGL)=38.962 | | E(DIHE)=2.516 E(IMPR)=1.745 E(VDW )=30.657 E(ELEC)=35.060 | | E(HARM)=11.576 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.439 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11996.541 E(kin)=1416.343 temperature=95.586 | | Etotal =-13412.884 grad(E)=14.157 E(BOND)=654.570 E(ANGL)=483.500 | | E(DIHE)=668.485 E(IMPR)=116.095 E(VDW )=784.097 E(ELEC)=-16571.790 | | E(HARM)=438.513 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=10.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=331.981 E(kin)=162.988 temperature=11.000 | | Etotal =243.185 grad(E)=1.881 E(BOND)=75.976 E(ANGL)=62.716 | | E(DIHE)=3.063 E(IMPR)=6.423 E(VDW )=36.226 E(ELEC)=80.536 | | E(HARM)=111.148 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=2.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11989.210 E(kin)=1425.695 temperature=96.217 | | Etotal =-13414.905 grad(E)=14.688 E(BOND)=659.909 E(ANGL)=499.650 | | E(DIHE)=681.175 E(IMPR)=116.992 E(VDW )=783.122 E(ELEC)=-16627.078 | | E(HARM)=459.503 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=9.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11952.688 E(kin)=1497.315 temperature=101.051 | | Etotal =-13450.003 grad(E)=14.276 E(BOND)=644.862 E(ANGL)=490.485 | | E(DIHE)=680.384 E(IMPR)=114.802 E(VDW )=751.181 E(ELEC)=-16611.518 | | E(HARM)=466.069 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=10.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.189 E(kin)=61.406 temperature=4.144 | | Etotal =59.864 grad(E)=0.812 E(BOND)=54.582 E(ANGL)=25.588 | | E(DIHE)=2.439 E(IMPR)=1.717 E(VDW )=17.334 E(ELEC)=43.743 | | E(HARM)=4.573 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=0.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11985.578 E(kin)=1436.586 temperature=96.952 | | Etotal =-13422.164 grad(E)=14.187 E(BOND)=652.143 E(ANGL)=485.246 | | E(DIHE)=671.459 E(IMPR)=115.772 E(VDW )=775.868 E(ELEC)=-16581.722 | | E(HARM)=445.402 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=10.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=288.451 E(kin)=148.646 temperature=10.032 | | Etotal =213.327 grad(E)=1.679 E(BOND)=71.356 E(ANGL)=55.882 | | E(DIHE)=5.922 E(IMPR)=5.656 E(VDW )=35.532 E(ELEC)=75.092 | | E(HARM)=97.020 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=1.826 | | 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] : 16.41305 7.94143 20.57759 velocity [A/ps] : 0.02694 0.00261 -0.00372 ang. mom. [amu A/ps] :-101247.19690 100059.35042 74395.04537 kin. ener. [Kcal/mol] : 0.22173 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41305 7.94143 20.57759 velocity [A/ps] : 0.03289 0.01735 0.01086 ang. mom. [amu A/ps] : -14074.03892-192575.33156 110133.94088 kin. ener. [Kcal/mol] : 0.44579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41305 7.94143 20.57759 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)=-10921.760 E(kin)=2952.648 temperature=199.268 | | Etotal =-13874.408 grad(E)=14.404 E(BOND)=659.909 E(ANGL)=499.650 | | E(DIHE)=681.175 E(IMPR)=116.992 E(VDW )=783.122 E(ELEC)=-16627.078 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=9.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8943.261 E(kin)=2786.512 temperature=188.056 | | Etotal =-11729.773 grad(E)=23.481 E(BOND)=1245.010 E(ANGL)=889.458 | | E(DIHE)=680.441 E(IMPR)=133.026 E(VDW )=703.681 E(ELEC)=-16272.745 | | E(HARM)=873.895 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=14.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9711.781 E(kin)=2640.564 temperature=178.206 | | Etotal =-12352.345 grad(E)=21.292 E(BOND)=1062.732 E(ANGL)=779.643 | | E(DIHE)=682.448 E(IMPR)=122.134 E(VDW )=812.805 E(ELEC)=-16518.290 | | E(HARM)=687.621 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=14.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=639.795 E(kin)=188.507 temperature=12.722 | | Etotal =530.124 grad(E)=1.839 E(BOND)=109.363 E(ANGL)=96.425 | | E(DIHE)=3.283 E(IMPR)=8.740 E(VDW )=61.210 E(ELEC)=135.598 | | E(HARM)=296.674 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=2.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8982.895 E(kin)=2949.164 temperature=199.033 | | Etotal =-11932.060 grad(E)=23.782 E(BOND)=1138.621 E(ANGL)=943.302 | | E(DIHE)=672.510 E(IMPR)=126.341 E(VDW )=907.922 E(ELEC)=-16522.629 | | E(HARM)=778.912 E(CDIH)=5.011 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8930.908 E(kin)=2975.829 temperature=200.832 | | Etotal =-11906.737 grad(E)=22.848 E(BOND)=1171.650 E(ANGL)=863.801 | | E(DIHE)=677.728 E(IMPR)=129.110 E(VDW )=782.134 E(ELEC)=-16387.110 | | E(HARM)=834.281 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=17.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.917 E(kin)=106.346 temperature=7.177 | | Etotal =108.042 grad(E)=1.115 E(BOND)=79.801 E(ANGL)=59.775 | | E(DIHE)=3.735 E(IMPR)=1.117 E(VDW )=63.404 E(ELEC)=91.934 | | E(HARM)=25.663 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=3.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9321.344 E(kin)=2808.197 temperature=189.519 | | Etotal =-12129.541 grad(E)=22.070 E(BOND)=1117.191 E(ANGL)=821.722 | | E(DIHE)=680.088 E(IMPR)=125.622 E(VDW )=797.470 E(ELEC)=-16452.700 | | E(HARM)=760.951 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=15.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=597.912 E(kin)=226.986 temperature=15.319 | | Etotal =442.712 grad(E)=1.708 E(BOND)=110.136 E(ANGL)=90.587 | | E(DIHE)=4.235 E(IMPR)=7.140 E(VDW )=64.176 E(ELEC)=133.122 | | E(HARM)=222.967 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=3.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8985.296 E(kin)=2987.737 temperature=201.636 | | Etotal =-11973.032 grad(E)=22.541 E(BOND)=1171.541 E(ANGL)=810.097 | | E(DIHE)=675.564 E(IMPR)=131.526 E(VDW )=755.257 E(ELEC)=-16325.887 | | E(HARM)=792.304 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=13.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8998.087 E(kin)=2964.166 temperature=200.045 | | Etotal =-11962.253 grad(E)=22.670 E(BOND)=1162.268 E(ANGL)=853.092 | | E(DIHE)=675.190 E(IMPR)=126.389 E(VDW )=851.713 E(ELEC)=-16435.169 | | E(HARM)=784.923 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=13.893 | | 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)=18.177 E(kin)=90.643 temperature=6.117 | | Etotal =89.115 grad(E)=0.969 E(BOND)=75.507 E(ANGL)=48.630 | | E(DIHE)=2.786 E(IMPR)=1.475 E(VDW )=48.786 E(ELEC)=69.359 | | E(HARM)=14.669 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=1.971 | | 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)=-9213.592 E(kin)=2860.187 temperature=193.028 | | Etotal =-12073.779 grad(E)=22.270 E(BOND)=1132.217 E(ANGL)=832.178 | | E(DIHE)=678.455 E(IMPR)=125.878 E(VDW )=815.551 E(ELEC)=-16446.856 | | E(HARM)=768.942 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=15.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=511.531 E(kin)=206.139 temperature=13.912 | | Etotal =373.535 grad(E)=1.529 E(BOND)=102.170 E(ANGL)=80.484 | | E(DIHE)=4.458 E(IMPR)=5.903 E(VDW )=64.753 E(ELEC)=116.130 | | E(HARM)=182.599 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=2.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9086.562 E(kin)=3086.682 temperature=208.313 | | Etotal =-12173.244 grad(E)=21.537 E(BOND)=1070.770 E(ANGL)=787.686 | | E(DIHE)=674.488 E(IMPR)=124.955 E(VDW )=786.512 E(ELEC)=-16378.235 | | E(HARM)=741.999 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=14.971 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9033.087 E(kin)=2983.256 temperature=201.333 | | Etotal =-12016.343 grad(E)=22.569 E(BOND)=1145.518 E(ANGL)=846.935 | | E(DIHE)=676.848 E(IMPR)=129.179 E(VDW )=777.132 E(ELEC)=-16398.920 | | E(HARM)=785.915 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=15.686 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.922 E(kin)=65.767 temperature=4.438 | | Etotal =70.534 grad(E)=0.696 E(BOND)=57.971 E(ANGL)=38.133 | | E(DIHE)=1.202 E(IMPR)=6.103 E(VDW )=15.327 E(ELEC)=47.975 | | E(HARM)=22.229 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=2.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9168.466 E(kin)=2890.954 temperature=195.104 | | Etotal =-12059.420 grad(E)=22.345 E(BOND)=1135.542 E(ANGL)=835.867 | | E(DIHE)=678.054 E(IMPR)=126.703 E(VDW )=805.946 E(ELEC)=-16434.872 | | E(HARM)=773.185 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=15.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=450.042 E(kin)=189.185 temperature=12.768 | | Etotal =326.357 grad(E)=1.376 E(BOND)=93.286 E(ANGL)=72.544 | | E(DIHE)=3.969 E(IMPR)=6.123 E(VDW )=58.993 E(ELEC)=105.456 | | E(HARM)=158.696 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=2.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41376 7.94401 20.57857 velocity [A/ps] : -0.04731 0.00668 0.01082 ang. mom. [amu A/ps] : -43954.31504-167434.41371-180336.55855 kin. ener. [Kcal/mol] : 0.71270 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41376 7.94401 20.57857 velocity [A/ps] : -0.03787 0.01605 -0.01906 ang. mom. [amu A/ps] :-105438.31706 -99358.04573-198964.33831 kin. ener. [Kcal/mol] : 0.61042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41376 7.94401 20.57857 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)=-8402.224 E(kin)=4513.019 temperature=304.574 | | Etotal =-12915.243 grad(E)=21.079 E(BOND)=1070.770 E(ANGL)=787.686 | | E(DIHE)=674.488 E(IMPR)=124.955 E(VDW )=786.512 E(ELEC)=-16378.235 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=14.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5904.471 E(kin)=4250.000 temperature=286.823 | | Etotal =-10154.471 grad(E)=29.540 E(BOND)=1756.162 E(ANGL)=1228.697 | | E(DIHE)=666.795 E(IMPR)=143.289 E(VDW )=695.229 E(ELEC)=-15893.690 | | E(HARM)=1228.930 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=15.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6950.070 E(kin)=4034.778 temperature=272.298 | | Etotal =-10984.848 grad(E)=26.933 E(BOND)=1512.682 E(ANGL)=1104.896 | | E(DIHE)=670.553 E(IMPR)=135.831 E(VDW )=770.235 E(ELEC)=-16171.758 | | E(HARM)=968.952 E(CDIH)=6.512 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=822.295 E(kin)=203.199 temperature=13.713 | | Etotal =716.026 grad(E)=1.716 E(BOND)=125.039 E(ANGL)=100.327 | | E(DIHE)=2.738 E(IMPR)=7.211 E(VDW )=57.894 E(ELEC)=193.245 | | E(HARM)=418.760 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=1.719 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5999.606 E(kin)=4459.601 temperature=300.969 | | Etotal =-10459.207 grad(E)=29.013 E(BOND)=1688.841 E(ANGL)=1266.391 | | E(DIHE)=671.805 E(IMPR)=145.105 E(VDW )=921.590 E(ELEC)=-16306.475 | | E(HARM)=1121.950 E(CDIH)=8.392 E(NCS )=0.000 E(NOE )=23.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5929.173 E(kin)=4466.261 temperature=301.418 | | Etotal =-10395.434 grad(E)=28.595 E(BOND)=1671.138 E(ANGL)=1205.014 | | E(DIHE)=671.275 E(IMPR)=146.045 E(VDW )=811.115 E(ELEC)=-16083.930 | | E(HARM)=1159.325 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=17.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.044 E(kin)=85.463 temperature=5.768 | | Etotal =92.128 grad(E)=0.749 E(BOND)=82.610 E(ANGL)=52.437 | | E(DIHE)=2.816 E(IMPR)=2.925 E(VDW )=81.929 E(ELEC)=138.505 | | E(HARM)=22.197 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=2.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6439.622 E(kin)=4250.519 temperature=286.858 | | Etotal =-10690.141 grad(E)=27.764 E(BOND)=1591.910 E(ANGL)=1154.955 | | E(DIHE)=670.914 E(IMPR)=140.938 E(VDW )=790.675 E(ELEC)=-16127.844 | | E(HARM)=1064.138 E(CDIH)=6.676 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=774.094 E(kin)=266.160 temperature=17.963 | | Etotal =589.443 grad(E)=1.563 E(BOND)=132.313 E(ANGL)=94.411 | | E(DIHE)=2.801 E(IMPR)=7.507 E(VDW )=73.823 E(ELEC)=173.759 | | E(HARM)=311.427 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=2.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6020.998 E(kin)=4436.636 temperature=299.419 | | Etotal =-10457.635 grad(E)=28.325 E(BOND)=1639.169 E(ANGL)=1221.989 | | E(DIHE)=685.287 E(IMPR)=136.076 E(VDW )=757.566 E(ELEC)=-16123.341 | | E(HARM)=1192.917 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=22.039 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6038.099 E(kin)=4447.271 temperature=300.137 | | Etotal =-10485.369 grad(E)=28.367 E(BOND)=1641.699 E(ANGL)=1197.758 | | E(DIHE)=674.202 E(IMPR)=135.882 E(VDW )=766.968 E(ELEC)=-16064.481 | | E(HARM)=1136.240 E(CDIH)=7.475 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.357 E(kin)=64.312 temperature=4.340 | | Etotal =62.769 grad(E)=0.517 E(BOND)=73.318 E(ANGL)=39.762 | | E(DIHE)=5.038 E(IMPR)=3.311 E(VDW )=58.627 E(ELEC)=85.002 | | E(HARM)=31.423 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=2.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6305.781 E(kin)=4316.103 temperature=291.284 | | Etotal =-10621.884 grad(E)=27.965 E(BOND)=1608.506 E(ANGL)=1169.223 | | E(DIHE)=672.010 E(IMPR)=139.253 E(VDW )=782.773 E(ELEC)=-16106.723 | | E(HARM)=1088.172 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=17.960 | | 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 150 steps ----------------------- | E(kin)+E(total)=659.838 E(kin)=239.183 temperature=16.142 | | Etotal =492.199 grad(E)=1.341 E(BOND)=118.380 E(ANGL)=82.924 | | E(DIHE)=4.011 E(IMPR)=6.849 E(VDW )=70.027 E(ELEC)=153.064 | | E(HARM)=257.181 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=2.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6110.466 E(kin)=4473.496 temperature=301.906 | | Etotal =-10583.962 grad(E)=27.779 E(BOND)=1590.224 E(ANGL)=1163.788 | | E(DIHE)=691.862 E(IMPR)=155.638 E(VDW )=852.685 E(ELEC)=-16178.708 | | E(HARM)=1115.891 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=19.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6075.828 E(kin)=4460.980 temperature=301.062 | | Etotal =-10536.808 grad(E)=28.300 E(BOND)=1630.656 E(ANGL)=1187.833 | | E(DIHE)=685.566 E(IMPR)=145.122 E(VDW )=802.486 E(ELEC)=-16143.409 | | E(HARM)=1128.503 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=19.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.437 E(kin)=49.695 temperature=3.354 | | Etotal =55.606 grad(E)=0.416 E(BOND)=64.942 E(ANGL)=34.124 | | E(DIHE)=3.283 E(IMPR)=5.955 E(VDW )=26.718 E(ELEC)=55.470 | | E(HARM)=36.367 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6248.293 E(kin)=4352.322 temperature=293.729 | | Etotal =-10600.615 grad(E)=28.049 E(BOND)=1614.044 E(ANGL)=1173.875 | | E(DIHE)=675.399 E(IMPR)=140.720 E(VDW )=787.701 E(ELEC)=-16115.895 | | E(HARM)=1098.255 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=18.314 | | 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)=580.318 E(kin)=217.852 temperature=14.702 | | Etotal =428.748 grad(E)=1.189 E(BOND)=107.966 E(ANGL)=74.252 | | E(DIHE)=7.016 E(IMPR)=7.107 E(VDW )=62.683 E(ELEC)=136.357 | | E(HARM)=224.148 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=2.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41696 7.94555 20.57845 velocity [A/ps] : 0.01713 -0.02087 -0.00989 ang. mom. [amu A/ps] : 310385.36914 198512.61067 181426.92874 kin. ener. [Kcal/mol] : 0.24556 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41696 7.94555 20.57845 velocity [A/ps] : 0.05048 0.00730 0.02370 ang. mom. [amu A/ps] : 13578.38642 169154.48579 176604.17296 kin. ener. [Kcal/mol] : 0.93965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41696 7.94555 20.57845 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)=-5819.818 E(kin)=5880.035 temperature=396.831 | | Etotal =-11699.853 grad(E)=27.274 E(BOND)=1590.224 E(ANGL)=1163.788 | | E(DIHE)=691.862 E(IMPR)=155.638 E(VDW )=852.685 E(ELEC)=-16178.708 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=19.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2857.184 E(kin)=5816.891 temperature=392.569 | | Etotal =-8674.075 grad(E)=34.285 E(BOND)=2205.807 E(ANGL)=1605.932 | | E(DIHE)=685.931 E(IMPR)=160.028 E(VDW )=667.192 E(ELEC)=-15702.277 | | E(HARM)=1674.465 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=24.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4110.140 E(kin)=5443.173 temperature=367.348 | | Etotal =-9553.313 grad(E)=32.156 E(BOND)=1989.469 E(ANGL)=1434.926 | | E(DIHE)=689.751 E(IMPR)=151.722 E(VDW )=814.138 E(ELEC)=-15945.007 | | E(HARM)=1279.393 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=25.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=998.867 E(kin)=245.525 temperature=16.570 | | Etotal =883.267 grad(E)=1.712 E(BOND)=161.333 E(ANGL)=117.831 | | E(DIHE)=2.817 E(IMPR)=8.997 E(VDW )=89.627 E(ELEC)=170.115 | | E(HARM)=573.196 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=3.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2925.673 E(kin)=5888.634 temperature=397.411 | | Etotal =-8814.307 grad(E)=34.589 E(BOND)=2291.493 E(ANGL)=1627.346 | | E(DIHE)=684.444 E(IMPR)=165.918 E(VDW )=884.828 E(ELEC)=-15978.519 | | E(HARM)=1468.358 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=31.496 | | 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)=-2873.456 E(kin)=5940.997 temperature=400.945 | | Etotal =-8814.453 grad(E)=33.941 E(BOND)=2175.647 E(ANGL)=1575.808 | | E(DIHE)=687.506 E(IMPR)=162.128 E(VDW )=749.217 E(ELEC)=-15716.471 | | E(HARM)=1519.568 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=23.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.410 E(kin)=66.272 temperature=4.473 | | Etotal =74.155 grad(E)=0.527 E(BOND)=83.716 E(ANGL)=51.183 | | E(DIHE)=2.248 E(IMPR)=2.510 E(VDW )=72.729 E(ELEC)=115.914 | | E(HARM)=41.691 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=3.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3491.798 E(kin)=5692.085 temperature=384.146 | | Etotal =-9183.883 grad(E)=33.049 E(BOND)=2082.558 E(ANGL)=1505.367 | | E(DIHE)=688.628 E(IMPR)=156.925 E(VDW )=781.677 E(ELEC)=-15830.739 | | E(HARM)=1399.481 E(CDIH)=7.706 E(NCS )=0.000 E(NOE )=24.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=939.010 E(kin)=307.074 temperature=20.724 | | Etotal =727.536 grad(E)=1.550 E(BOND)=158.694 E(ANGL)=114.951 | | E(DIHE)=2.785 E(IMPR)=8.408 E(VDW )=87.835 E(ELEC)=185.053 | | E(HARM)=423.753 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=3.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2972.494 E(kin)=5907.169 temperature=398.662 | | Etotal =-8879.663 grad(E)=33.494 E(BOND)=2068.492 E(ANGL)=1531.748 | | E(DIHE)=700.805 E(IMPR)=158.188 E(VDW )=801.656 E(ELEC)=-15656.841 | | E(HARM)=1479.991 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2977.879 E(kin)=5932.683 temperature=400.384 | | Etotal =-8910.563 grad(E)=33.761 E(BOND)=2157.815 E(ANGL)=1559.578 | | E(DIHE)=687.865 E(IMPR)=150.693 E(VDW )=828.713 E(ELEC)=-15778.842 | | E(HARM)=1452.666 E(CDIH)=8.708 E(NCS )=0.000 E(NOE )=22.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.071 E(kin)=59.710 temperature=4.030 | | Etotal =62.948 grad(E)=0.521 E(BOND)=70.068 E(ANGL)=49.022 | | E(DIHE)=4.840 E(IMPR)=5.982 E(VDW )=53.590 E(ELEC)=95.727 | | E(HARM)=26.285 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=4.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3320.492 E(kin)=5772.284 temperature=389.559 | | Etotal =-9092.776 grad(E)=33.286 E(BOND)=2107.644 E(ANGL)=1523.437 | | E(DIHE)=688.374 E(IMPR)=154.848 E(VDW )=797.356 E(ELEC)=-15813.440 | | E(HARM)=1417.209 E(CDIH)=8.040 E(NCS )=0.000 E(NOE )=23.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=804.251 E(kin)=277.336 temperature=18.717 | | Etotal =608.929 grad(E)=1.343 E(BOND)=140.301 E(ANGL)=101.308 | | E(DIHE)=3.620 E(IMPR)=8.227 E(VDW )=81.192 E(ELEC)=162.736 | | E(HARM)=347.232 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=4.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3039.163 E(kin)=6035.733 temperature=407.338 | | Etotal =-9074.896 grad(E)=32.939 E(BOND)=1960.238 E(ANGL)=1470.342 | | E(DIHE)=705.017 E(IMPR)=158.796 E(VDW )=784.962 E(ELEC)=-15598.349 | | E(HARM)=1398.369 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=33.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3003.099 E(kin)=5941.551 temperature=400.982 | | Etotal =-8944.650 grad(E)=33.689 E(BOND)=2142.647 E(ANGL)=1544.865 | | E(DIHE)=702.266 E(IMPR)=163.963 E(VDW )=784.867 E(ELEC)=-15753.128 | | E(HARM)=1436.451 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=25.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.579 E(kin)=58.769 temperature=3.966 | | Etotal =67.176 grad(E)=0.496 E(BOND)=80.642 E(ANGL)=45.648 | | E(DIHE)=1.515 E(IMPR)=4.327 E(VDW )=13.734 E(ELEC)=78.499 | | E(HARM)=40.486 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3241.144 E(kin)=5814.601 temperature=392.415 | | Etotal =-9055.744 grad(E)=33.387 E(BOND)=2116.395 E(ANGL)=1528.794 | | E(DIHE)=691.847 E(IMPR)=157.126 E(VDW )=794.234 E(ELEC)=-15798.362 | | E(HARM)=1422.020 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=24.084 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=710.142 E(kin)=252.828 temperature=17.063 | | Etotal =532.295 grad(E)=1.202 E(BOND)=128.914 E(ANGL)=91.129 | | E(DIHE)=6.826 E(IMPR)=8.428 E(VDW )=70.856 E(ELEC)=148.610 | | E(HARM)=301.508 E(CDIH)=2.374 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.42039 7.94467 20.57191 velocity [A/ps] : 0.00227 0.01361 -0.03961 ang. mom. [amu A/ps] : -52714.64062 -14767.96733 -2453.87110 kin. ener. [Kcal/mol] : 0.52252 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1947 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.42039 7.94467 20.57191 velocity [A/ps] : -0.03042 -0.00731 -0.02151 ang. mom. [amu A/ps] : 58780.95126 120738.55391 28540.24065 kin. ener. [Kcal/mol] : 0.42817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.42039 7.94467 20.57191 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)=-3151.245 E(kin)=7322.020 temperature=494.147 | | Etotal =-10473.265 grad(E)=32.402 E(BOND)=1960.238 E(ANGL)=1470.342 | | E(DIHE)=705.017 E(IMPR)=158.796 E(VDW )=784.962 E(ELEC)=-15598.349 | | E(HARM)=0.000 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=33.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=244.302 E(kin)=7233.433 temperature=488.169 | | Etotal =-6989.132 grad(E)=38.445 E(BOND)=2676.648 E(ANGL)=1944.838 | | E(DIHE)=705.072 E(IMPR)=180.270 E(VDW )=655.624 E(ELEC)=-15164.248 | | E(HARM)=1970.065 E(CDIH)=15.334 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1268.696 E(kin)=6850.048 temperature=462.295 | | Etotal =-8118.743 grad(E)=36.421 E(BOND)=2471.294 E(ANGL)=1798.953 | | E(DIHE)=704.357 E(IMPR)=166.486 E(VDW )=800.769 E(ELEC)=-15570.127 | | E(HARM)=1472.707 E(CDIH)=9.849 E(NCS )=0.000 E(NOE )=26.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1122.621 E(kin)=229.325 temperature=15.477 | | Etotal =1022.256 grad(E)=1.539 E(BOND)=176.472 E(ANGL)=126.894 | | E(DIHE)=4.162 E(IMPR)=10.373 E(VDW )=72.916 E(ELEC)=205.729 | | E(HARM)=664.802 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=3.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=148.007 E(kin)=7399.071 temperature=499.347 | | Etotal =-7251.064 grad(E)=38.824 E(BOND)=2813.542 E(ANGL)=1980.425 | | E(DIHE)=702.906 E(IMPR)=178.047 E(VDW )=770.176 E(ELEC)=-15483.537 | | E(HARM)=1733.485 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=39.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=222.979 E(kin)=7431.159 temperature=501.513 | | Etotal =-7208.181 grad(E)=38.331 E(BOND)=2696.930 E(ANGL)=1962.743 | | E(DIHE)=703.117 E(IMPR)=172.709 E(VDW )=664.944 E(ELEC)=-15237.266 | | E(HARM)=1789.955 E(CDIH)=12.075 E(NCS )=0.000 E(NOE )=26.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.309 E(kin)=66.382 temperature=4.480 | | Etotal =85.863 grad(E)=0.416 E(BOND)=115.016 E(ANGL)=54.584 | | E(DIHE)=2.308 E(IMPR)=5.017 E(VDW )=51.083 E(ELEC)=105.123 | | E(HARM)=58.986 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=4.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-522.858 E(kin)=7140.604 temperature=481.904 | | Etotal =-7663.462 grad(E)=37.376 E(BOND)=2584.112 E(ANGL)=1880.848 | | E(DIHE)=703.737 E(IMPR)=169.598 E(VDW )=732.856 E(ELEC)=-15403.696 | | E(HARM)=1631.331 E(CDIH)=10.962 E(NCS )=0.000 E(NOE )=26.791 | | 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 100 steps ----------------------- | E(kin)+E(total)=1089.877 E(kin)=336.037 temperature=22.678 | | Etotal =856.430 grad(E)=1.477 E(BOND)=186.851 E(ANGL)=127.466 | | E(DIHE)=3.422 E(IMPR)=8.722 E(VDW )=92.602 E(ELEC)=233.210 | | E(HARM)=497.878 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=4.047 | | 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 485545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=72.704 E(kin)=7423.592 temperature=501.002 | | Etotal =-7350.887 grad(E)=38.147 E(BOND)=2633.137 E(ANGL)=1958.624 | | E(DIHE)=700.959 E(IMPR)=184.559 E(VDW )=753.245 E(ELEC)=-15354.632 | | E(HARM)=1735.821 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=34.274 | | 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)=48.024 E(kin)=7420.721 temperature=500.808 | | Etotal =-7372.697 grad(E)=38.099 E(BOND)=2663.044 E(ANGL)=1923.472 | | E(DIHE)=698.812 E(IMPR)=173.404 E(VDW )=798.860 E(ELEC)=-15387.384 | | E(HARM)=1719.500 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=27.683 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.521 E(kin)=82.605 temperature=5.575 | | Etotal =81.132 grad(E)=0.527 E(BOND)=110.427 E(ANGL)=45.386 | | E(DIHE)=3.389 E(IMPR)=6.611 E(VDW )=17.052 E(ELEC)=85.241 | | E(HARM)=16.428 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=6.042 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-332.564 E(kin)=7233.976 temperature=488.205 | | Etotal =-7566.540 grad(E)=37.617 E(BOND)=2610.423 E(ANGL)=1895.056 | | E(DIHE)=702.095 E(IMPR)=170.866 E(VDW )=754.857 E(ELEC)=-15398.259 | | E(HARM)=1660.721 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=27.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=929.993 E(kin)=308.208 temperature=20.800 | | Etotal =714.117 grad(E)=1.290 E(BOND)=169.484 E(ANGL)=109.188 | | E(DIHE)=4.126 E(IMPR)=8.276 E(VDW )=82.352 E(ELEC)=196.822 | | E(HARM)=408.745 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=18.139 E(kin)=7566.434 temperature=510.642 | | Etotal =-7548.295 grad(E)=37.311 E(BOND)=2538.963 E(ANGL)=1894.487 | | E(DIHE)=690.771 E(IMPR)=179.888 E(VDW )=727.084 E(ELEC)=-15288.614 | | E(HARM)=1671.795 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=30.729 | | 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)=56.190 E(kin)=7420.430 temperature=500.789 | | Etotal =-7364.240 grad(E)=38.044 E(BOND)=2642.630 E(ANGL)=1934.110 | | E(DIHE)=697.390 E(IMPR)=181.509 E(VDW )=707.395 E(ELEC)=-15297.352 | | E(HARM)=1731.250 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=27.910 | | 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)=36.845 E(kin)=71.461 temperature=4.823 | | Etotal =77.949 grad(E)=0.302 E(BOND)=112.246 E(ANGL)=61.789 | | E(DIHE)=2.521 E(IMPR)=6.034 E(VDW )=26.531 E(ELEC)=93.110 | | E(HARM)=34.843 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=6.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-235.376 E(kin)=7280.590 temperature=491.351 | | Etotal =-7515.965 grad(E)=37.724 E(BOND)=2618.475 E(ANGL)=1904.819 | | E(DIHE)=700.919 E(IMPR)=173.527 E(VDW )=742.992 E(ELEC)=-15373.032 | | E(HARM)=1678.353 E(CDIH)=10.689 E(NCS )=0.000 E(NOE )=27.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=823.008 E(kin)=281.139 temperature=18.973 | | Etotal =625.831 grad(E)=1.142 E(BOND)=157.759 E(ANGL)=100.906 | | E(DIHE)=4.302 E(IMPR)=9.039 E(VDW )=75.397 E(ELEC)=182.019 | | E(HARM)=355.725 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=5.240 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.01411 -0.00186 -0.02785 ang. mom. [amu A/ps] :-106962.78132 175346.92673 149586.26480 kin. ener. [Kcal/mol] : 0.29054 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: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.04066 -0.02906 0.02843 ang. mom. [amu A/ps] : -60465.18380 241920.70757 22516.02386 kin. ener. [Kcal/mol] : 0.98194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 485079 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)=-352.901 E(kin)=7485.646 temperature=505.190 | | Etotal =-7838.547 grad(E)=36.874 E(BOND)=2538.963 E(ANGL)=1894.487 | | E(DIHE)=2072.313 E(IMPR)=179.888 E(VDW )=727.084 E(ELEC)=-15288.614 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=30.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-430.264 E(kin)=7501.392 temperature=506.253 | | Etotal =-7931.656 grad(E)=36.880 E(BOND)=2517.575 E(ANGL)=2041.171 | | E(DIHE)=1697.175 E(IMPR)=185.167 E(VDW )=567.328 E(ELEC)=-14977.483 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=25.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-304.904 E(kin)=7419.484 temperature=500.725 | | Etotal =-7724.388 grad(E)=37.222 E(BOND)=2592.073 E(ANGL)=2023.181 | | E(DIHE)=1844.365 E(IMPR)=185.624 E(VDW )=698.666 E(ELEC)=-15109.071 | | E(HARM)=0.000 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=29.612 | | 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 50 steps ----------------------- | E(kin)+E(total)=70.897 E(kin)=83.172 temperature=5.613 | | Etotal =111.376 grad(E)=0.322 E(BOND)=93.103 E(ANGL)=60.196 | | E(DIHE)=99.276 E(IMPR)=7.380 E(VDW )=66.860 E(ELEC)=124.421 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=5.995 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-714.857 E(kin)=7372.019 temperature=497.521 | | Etotal =-8086.876 grad(E)=37.066 E(BOND)=2430.748 E(ANGL)=2161.792 | | E(DIHE)=1614.581 E(IMPR)=202.309 E(VDW )=402.289 E(ELEC)=-14946.589 | | E(HARM)=0.000 E(CDIH)=11.045 E(NCS )=0.000 E(NOE )=36.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-601.322 E(kin)=7441.569 temperature=502.215 | | Etotal =-8042.892 grad(E)=36.838 E(BOND)=2523.811 E(ANGL)=2081.973 | | E(DIHE)=1637.938 E(IMPR)=193.393 E(VDW )=461.903 E(ELEC)=-14993.663 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=38.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.226 E(kin)=55.334 temperature=3.734 | | Etotal =83.283 grad(E)=0.275 E(BOND)=82.620 E(ANGL)=43.946 | | E(DIHE)=21.116 E(IMPR)=4.182 E(VDW )=61.772 E(ELEC)=64.889 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-453.113 E(kin)=7430.527 temperature=501.470 | | Etotal =-7883.640 grad(E)=37.030 E(BOND)=2557.942 E(ANGL)=2052.577 | | E(DIHE)=1741.152 E(IMPR)=189.509 E(VDW )=580.284 E(ELEC)=-15051.367 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=34.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.948 E(kin)=71.496 temperature=4.825 | | Etotal =187.167 grad(E)=0.356 E(BOND)=94.403 E(ANGL)=60.345 | | E(DIHE)=125.713 E(IMPR)=7.146 E(VDW )=134.749 E(ELEC)=114.784 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=7.784 | | 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 489311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-863.384 E(kin)=7482.065 temperature=504.948 | | Etotal =-8345.449 grad(E)=36.548 E(BOND)=2367.865 E(ANGL)=2109.170 | | E(DIHE)=1624.674 E(IMPR)=220.251 E(VDW )=444.461 E(ELEC)=-15171.555 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=49.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-800.894 E(kin)=7429.531 temperature=501.403 | | Etotal =-8230.425 grad(E)=36.630 E(BOND)=2499.240 E(ANGL)=2097.181 | | E(DIHE)=1617.867 E(IMPR)=208.004 E(VDW )=486.690 E(ELEC)=-15200.110 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=45.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.927 E(kin)=44.119 temperature=2.977 | | Etotal =68.553 grad(E)=0.334 E(BOND)=67.692 E(ANGL)=32.103 | | E(DIHE)=5.688 E(IMPR)=6.027 E(VDW )=42.010 E(ELEC)=93.321 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=10.697 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-569.040 E(kin)=7430.195 temperature=501.448 | | Etotal =-7999.235 grad(E)=36.896 E(BOND)=2538.375 E(ANGL)=2067.445 | | E(DIHE)=1700.057 E(IMPR)=195.674 E(VDW )=549.086 E(ELEC)=-15100.948 | | E(HARM)=0.000 E(CDIH)=13.257 E(NCS )=0.000 E(NOE )=37.820 | | 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 150 steps ----------------------- | E(kin)+E(total)=215.042 E(kin)=63.693 temperature=4.298 | | Etotal =227.256 grad(E)=0.396 E(BOND)=90.744 E(ANGL)=56.686 | | E(DIHE)=118.001 E(IMPR)=11.053 E(VDW )=120.995 E(ELEC)=128.853 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=10.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1073.441 E(kin)=7400.183 temperature=499.422 | | Etotal =-8473.624 grad(E)=36.293 E(BOND)=2428.462 E(ANGL)=2104.369 | | E(DIHE)=1581.538 E(IMPR)=217.726 E(VDW )=503.644 E(ELEC)=-15364.137 | | E(HARM)=0.000 E(CDIH)=19.496 E(NCS )=0.000 E(NOE )=35.279 | | 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)=-989.413 E(kin)=7432.518 temperature=501.604 | | Etotal =-8421.932 grad(E)=36.394 E(BOND)=2473.034 E(ANGL)=2074.745 | | E(DIHE)=1598.304 E(IMPR)=221.150 E(VDW )=470.470 E(ELEC)=-15311.712 | | E(HARM)=0.000 E(CDIH)=16.462 E(NCS )=0.000 E(NOE )=35.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.003 E(kin)=53.272 temperature=3.595 | | Etotal =79.245 grad(E)=0.344 E(BOND)=71.848 E(ANGL)=44.023 | | E(DIHE)=10.095 E(IMPR)=3.663 E(VDW )=25.420 E(ELEC)=72.609 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=9.417 | | 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)=-674.133 E(kin)=7430.776 temperature=501.487 | | Etotal =-8104.909 grad(E)=36.771 E(BOND)=2522.040 E(ANGL)=2069.270 | | E(DIHE)=1674.618 E(IMPR)=202.043 E(VDW )=529.432 E(ELEC)=-15153.639 | | E(HARM)=0.000 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=37.269 | | 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 200 steps ----------------------- | E(kin)+E(total)=262.561 E(kin)=61.262 temperature=4.134 | | Etotal =271.671 grad(E)=0.441 E(BOND)=90.923 E(ANGL)=53.893 | | E(DIHE)=111.400 E(IMPR)=14.720 E(VDW )=110.906 E(ELEC)=148.658 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=10.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1297.979 E(kin)=7466.100 temperature=503.871 | | Etotal =-8764.078 grad(E)=35.749 E(BOND)=2391.153 E(ANGL)=2012.041 | | E(DIHE)=1573.235 E(IMPR)=225.717 E(VDW )=569.070 E(ELEC)=-15573.896 | | E(HARM)=0.000 E(CDIH)=15.245 E(NCS )=0.000 E(NOE )=23.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1197.414 E(kin)=7437.024 temperature=501.909 | | Etotal =-8634.438 grad(E)=36.169 E(BOND)=2451.892 E(ANGL)=2086.920 | | E(DIHE)=1588.939 E(IMPR)=218.743 E(VDW )=560.468 E(ELEC)=-15584.287 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=27.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.821 E(kin)=38.139 temperature=2.574 | | Etotal =85.901 grad(E)=0.268 E(BOND)=65.723 E(ANGL)=37.084 | | E(DIHE)=12.268 E(IMPR)=3.651 E(VDW )=47.690 E(ELEC)=97.002 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=4.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-778.790 E(kin)=7432.025 temperature=501.571 | | Etotal =-8210.815 grad(E)=36.650 E(BOND)=2508.010 E(ANGL)=2072.800 | | E(DIHE)=1657.483 E(IMPR)=205.383 E(VDW )=535.639 E(ELEC)=-15239.769 | | E(HARM)=0.000 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=35.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=316.704 E(kin)=57.443 temperature=3.877 | | Etotal =324.629 grad(E)=0.478 E(BOND)=90.911 E(ANGL)=51.463 | | E(DIHE)=105.511 E(IMPR)=14.854 E(VDW )=102.221 E(ELEC)=221.889 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=10.047 | | 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 506121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1352.537 E(kin)=7328.172 temperature=494.562 | | Etotal =-8680.708 grad(E)=36.295 E(BOND)=2464.555 E(ANGL)=2087.249 | | E(DIHE)=1552.273 E(IMPR)=218.346 E(VDW )=498.879 E(ELEC)=-15556.802 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=42.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1369.524 E(kin)=7413.564 temperature=500.325 | | Etotal =-8783.088 grad(E)=35.888 E(BOND)=2423.321 E(ANGL)=2057.584 | | E(DIHE)=1563.916 E(IMPR)=221.161 E(VDW )=577.984 E(ELEC)=-15671.401 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=30.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.831 E(kin)=41.876 temperature=2.826 | | Etotal =50.877 grad(E)=0.220 E(BOND)=69.508 E(ANGL)=32.869 | | E(DIHE)=15.740 E(IMPR)=6.902 E(VDW )=37.220 E(ELEC)=88.676 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=7.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-877.245 E(kin)=7428.949 temperature=501.364 | | Etotal =-8306.194 grad(E)=36.523 E(BOND)=2493.895 E(ANGL)=2070.264 | | E(DIHE)=1641.888 E(IMPR)=208.013 E(VDW )=542.697 E(ELEC)=-15311.707 | | E(HARM)=0.000 E(CDIH)=14.201 E(NCS )=0.000 E(NOE )=34.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=363.753 E(kin)=55.582 temperature=3.751 | | Etotal =365.701 grad(E)=0.528 E(BOND)=93.213 E(ANGL)=49.186 | | E(DIHE)=102.637 E(IMPR)=15.046 E(VDW )=95.852 E(ELEC)=261.181 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=9.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1487.458 E(kin)=7367.270 temperature=497.201 | | Etotal =-8854.729 grad(E)=35.708 E(BOND)=2414.392 E(ANGL)=2143.564 | | E(DIHE)=1555.543 E(IMPR)=224.875 E(VDW )=427.472 E(ELEC)=-15663.145 | | E(HARM)=0.000 E(CDIH)=18.040 E(NCS )=0.000 E(NOE )=24.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1377.240 E(kin)=7425.242 temperature=501.113 | | Etotal =-8802.481 grad(E)=35.883 E(BOND)=2410.999 E(ANGL)=2058.060 | | E(DIHE)=1547.646 E(IMPR)=221.047 E(VDW )=484.597 E(ELEC)=-15573.721 | | E(HARM)=0.000 E(CDIH)=15.655 E(NCS )=0.000 E(NOE )=33.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.983 E(kin)=44.519 temperature=3.005 | | Etotal =85.692 grad(E)=0.284 E(BOND)=63.330 E(ANGL)=35.913 | | E(DIHE)=8.521 E(IMPR)=4.903 E(VDW )=40.590 E(ELEC)=54.152 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-948.673 E(kin)=7428.419 temperature=501.328 | | Etotal =-8377.092 grad(E)=36.432 E(BOND)=2482.053 E(ANGL)=2068.520 | | E(DIHE)=1628.425 E(IMPR)=209.875 E(VDW )=534.397 E(ELEC)=-15349.138 | | E(HARM)=0.000 E(CDIH)=14.408 E(NCS )=0.000 E(NOE )=34.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=380.376 E(kin)=54.155 temperature=3.655 | | Etotal =381.890 grad(E)=0.548 E(BOND)=94.137 E(ANGL)=47.709 | | E(DIHE)=100.635 E(IMPR)=14.774 E(VDW )=92.324 E(ELEC)=259.414 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=9.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1632.674 E(kin)=7419.858 temperature=500.750 | | Etotal =-9052.532 grad(E)=35.639 E(BOND)=2443.571 E(ANGL)=2027.027 | | E(DIHE)=1532.903 E(IMPR)=222.034 E(VDW )=565.872 E(ELEC)=-15893.049 | | E(HARM)=0.000 E(CDIH)=15.984 E(NCS )=0.000 E(NOE )=33.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1501.896 E(kin)=7428.737 temperature=501.349 | | Etotal =-8930.633 grad(E)=35.691 E(BOND)=2393.341 E(ANGL)=2066.889 | | E(DIHE)=1531.870 E(IMPR)=233.496 E(VDW )=493.162 E(ELEC)=-15700.917 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=35.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.938 E(kin)=39.956 temperature=2.697 | | Etotal =80.001 grad(E)=0.224 E(BOND)=57.625 E(ANGL)=30.478 | | E(DIHE)=13.590 E(IMPR)=7.160 E(VDW )=34.579 E(ELEC)=103.697 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=5.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1017.826 E(kin)=7428.459 temperature=501.330 | | Etotal =-8446.285 grad(E)=36.339 E(BOND)=2470.964 E(ANGL)=2068.316 | | E(DIHE)=1616.356 E(IMPR)=212.827 E(VDW )=529.242 E(ELEC)=-15393.110 | | E(HARM)=0.000 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=34.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=400.548 E(kin)=52.591 temperature=3.549 | | Etotal =402.397 grad(E)=0.574 E(BOND)=95.026 E(ANGL)=45.913 | | E(DIHE)=99.520 E(IMPR)=16.076 E(VDW )=88.282 E(ELEC)=271.593 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=8.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1619.425 E(kin)=7454.732 temperature=503.104 | | Etotal =-9074.157 grad(E)=35.186 E(BOND)=2395.724 E(ANGL)=2045.524 | | E(DIHE)=1523.977 E(IMPR)=250.351 E(VDW )=523.893 E(ELEC)=-15867.818 | | E(HARM)=0.000 E(CDIH)=15.729 E(NCS )=0.000 E(NOE )=38.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1606.490 E(kin)=7406.669 temperature=499.860 | | Etotal =-9013.159 grad(E)=35.559 E(BOND)=2386.046 E(ANGL)=2083.291 | | E(DIHE)=1524.913 E(IMPR)=239.438 E(VDW )=547.321 E(ELEC)=-15840.419 | | E(HARM)=0.000 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=30.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.331 E(kin)=51.004 temperature=3.442 | | Etotal =56.114 grad(E)=0.354 E(BOND)=65.287 E(ANGL)=40.308 | | E(DIHE)=6.791 E(IMPR)=10.359 E(VDW )=21.277 E(ELEC)=43.459 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=4.067 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1083.233 E(kin)=7426.038 temperature=501.167 | | Etotal =-8509.271 grad(E)=36.252 E(BOND)=2461.529 E(ANGL)=2069.980 | | E(DIHE)=1606.195 E(IMPR)=215.784 E(VDW )=531.251 E(ELEC)=-15442.811 | | E(HARM)=0.000 E(CDIH)=14.693 E(NCS )=0.000 E(NOE )=34.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=420.633 E(kin)=52.862 temperature=3.568 | | Etotal =419.547 grad(E)=0.606 E(BOND)=95.981 E(ANGL)=45.568 | | E(DIHE)=98.157 E(IMPR)=17.651 E(VDW )=83.728 E(ELEC)=292.469 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=8.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1752.104 E(kin)=7359.093 temperature=496.649 | | Etotal =-9111.197 grad(E)=35.598 E(BOND)=2437.814 E(ANGL)=2041.876 | | E(DIHE)=1491.114 E(IMPR)=231.453 E(VDW )=427.093 E(ELEC)=-15789.570 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=35.439 | | 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)=-1666.758 E(kin)=7423.950 temperature=501.026 | | Etotal =-9090.708 grad(E)=35.447 E(BOND)=2368.611 E(ANGL)=2051.704 | | E(DIHE)=1501.768 E(IMPR)=230.141 E(VDW )=476.076 E(ELEC)=-15768.679 | | E(HARM)=0.000 E(CDIH)=14.230 E(NCS )=0.000 E(NOE )=35.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.697 E(kin)=38.115 temperature=2.572 | | Etotal =70.487 grad(E)=0.210 E(BOND)=46.821 E(ANGL)=38.703 | | E(DIHE)=16.199 E(IMPR)=7.098 E(VDW )=25.602 E(ELEC)=61.853 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=3.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1141.585 E(kin)=7425.829 temperature=501.153 | | Etotal =-8567.414 grad(E)=36.172 E(BOND)=2452.237 E(ANGL)=2068.153 | | E(DIHE)=1595.753 E(IMPR)=217.220 E(VDW )=525.734 E(ELEC)=-15475.398 | | E(HARM)=0.000 E(CDIH)=14.647 E(NCS )=0.000 E(NOE )=34.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=436.139 E(kin)=51.581 temperature=3.481 | | Etotal =435.133 grad(E)=0.627 E(BOND)=96.371 E(ANGL)=45.262 | | E(DIHE)=98.382 E(IMPR)=17.436 E(VDW )=81.540 E(ELEC)=294.829 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=8.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1705.181 E(kin)=7362.544 temperature=496.882 | | Etotal =-9067.725 grad(E)=35.926 E(BOND)=2430.781 E(ANGL)=2087.120 | | E(DIHE)=1506.081 E(IMPR)=222.127 E(VDW )=483.024 E(ELEC)=-15835.692 | | E(HARM)=0.000 E(CDIH)=9.149 E(NCS )=0.000 E(NOE )=29.686 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1697.121 E(kin)=7404.229 temperature=499.695 | | Etotal =-9101.350 grad(E)=35.431 E(BOND)=2370.438 E(ANGL)=2037.628 | | E(DIHE)=1509.360 E(IMPR)=225.534 E(VDW )=503.072 E(ELEC)=-15788.850 | | E(HARM)=0.000 E(CDIH)=14.716 E(NCS )=0.000 E(NOE )=26.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.145 E(kin)=35.732 temperature=2.411 | | Etotal =45.976 grad(E)=0.242 E(BOND)=50.594 E(ANGL)=41.737 | | E(DIHE)=6.963 E(IMPR)=4.519 E(VDW )=36.160 E(ELEC)=54.576 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1192.089 E(kin)=7423.865 temperature=501.020 | | Etotal =-8615.954 grad(E)=36.105 E(BOND)=2444.801 E(ANGL)=2065.378 | | E(DIHE)=1587.899 E(IMPR)=217.976 E(VDW )=523.673 E(ELEC)=-15503.894 | | E(HARM)=0.000 E(CDIH)=14.653 E(NCS )=0.000 E(NOE )=33.561 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=445.581 E(kin)=50.729 temperature=3.424 | | Etotal =442.585 grad(E)=0.639 E(BOND)=96.067 E(ANGL)=45.802 | | E(DIHE)=97.058 E(IMPR)=16.850 E(VDW )=78.776 E(ELEC)=295.656 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=8.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1803.818 E(kin)=7371.021 temperature=497.454 | | Etotal =-9174.838 grad(E)=35.544 E(BOND)=2453.734 E(ANGL)=2029.426 | | E(DIHE)=1461.358 E(IMPR)=220.194 E(VDW )=478.988 E(ELEC)=-15855.257 | | E(HARM)=0.000 E(CDIH)=14.855 E(NCS )=0.000 E(NOE )=21.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.526 E(kin)=7420.678 temperature=500.805 | | Etotal =-9176.204 grad(E)=35.361 E(BOND)=2363.101 E(ANGL)=2035.076 | | E(DIHE)=1483.013 E(IMPR)=227.115 E(VDW )=476.468 E(ELEC)=-15799.983 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=25.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.235 E(kin)=38.110 temperature=2.572 | | Etotal =49.164 grad(E)=0.265 E(BOND)=55.714 E(ANGL)=39.976 | | E(DIHE)=11.758 E(IMPR)=10.204 E(VDW )=16.424 E(ELEC)=53.523 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1239.042 E(kin)=7423.600 temperature=501.003 | | Etotal =-8662.642 grad(E)=36.043 E(BOND)=2437.992 E(ANGL)=2062.853 | | E(DIHE)=1579.158 E(IMPR)=218.737 E(VDW )=519.740 E(ELEC)=-15528.568 | | E(HARM)=0.000 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=32.860 | | 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 600 steps ----------------------- | E(kin)+E(total)=454.247 E(kin)=49.807 temperature=3.361 | | Etotal =451.371 grad(E)=0.650 E(BOND)=96.064 E(ANGL)=46.112 | | E(DIHE)=97.402 E(IMPR)=16.593 E(VDW )=76.689 E(ELEC)=295.066 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=8.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1990.648 E(kin)=7401.805 temperature=499.532 | | Etotal =-9392.453 grad(E)=35.098 E(BOND)=2370.545 E(ANGL)=2013.818 | | E(DIHE)=1488.200 E(IMPR)=234.426 E(VDW )=338.132 E(ELEC)=-15888.342 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=35.220 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1889.224 E(kin)=7431.204 temperature=501.516 | | Etotal =-9320.428 grad(E)=35.215 E(BOND)=2342.704 E(ANGL)=2013.644 | | E(DIHE)=1474.688 E(IMPR)=234.116 E(VDW )=403.570 E(ELEC)=-15830.590 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=29.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.111 E(kin)=38.951 temperature=2.629 | | Etotal =66.309 grad(E)=0.244 E(BOND)=54.391 E(ANGL)=35.267 | | E(DIHE)=13.837 E(IMPR)=9.547 E(VDW )=56.430 E(ELEC)=46.032 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1289.056 E(kin)=7424.185 temperature=501.042 | | Etotal =-8713.240 grad(E)=35.979 E(BOND)=2430.662 E(ANGL)=2059.067 | | E(DIHE)=1571.122 E(IMPR)=219.920 E(VDW )=510.804 E(ELEC)=-15551.800 | | E(HARM)=0.000 E(CDIH)=14.380 E(NCS )=0.000 E(NOE )=32.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=469.798 E(kin)=49.099 temperature=3.314 | | Etotal =468.108 grad(E)=0.665 E(BOND)=96.906 E(ANGL)=47.227 | | E(DIHE)=97.709 E(IMPR)=16.672 E(VDW )=81.437 E(ELEC)=294.969 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=8.197 | | 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 561714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1970.044 E(kin)=7388.302 temperature=498.620 | | Etotal =-9358.346 grad(E)=35.398 E(BOND)=2401.829 E(ANGL)=2059.035 | | E(DIHE)=1504.719 E(IMPR)=205.964 E(VDW )=431.281 E(ELEC)=-16002.854 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=30.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1908.758 E(kin)=7406.464 temperature=499.846 | | Etotal =-9315.222 grad(E)=35.254 E(BOND)=2342.227 E(ANGL)=2059.631 | | E(DIHE)=1489.565 E(IMPR)=227.300 E(VDW )=430.413 E(ELEC)=-15909.037 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=32.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.872 E(kin)=53.614 temperature=3.618 | | Etotal =68.517 grad(E)=0.327 E(BOND)=50.390 E(ANGL)=42.988 | | E(DIHE)=6.479 E(IMPR)=10.906 E(VDW )=42.754 E(ELEC)=52.011 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=3.304 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1333.320 E(kin)=7422.919 temperature=500.957 | | Etotal =-8756.239 grad(E)=35.927 E(BOND)=2424.346 E(ANGL)=2059.108 | | E(DIHE)=1565.297 E(IMPR)=220.447 E(VDW )=505.061 E(ELEC)=-15577.317 | | E(HARM)=0.000 E(CDIH)=14.231 E(NCS )=0.000 E(NOE )=32.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=480.209 E(kin)=49.645 temperature=3.350 | | Etotal =477.330 grad(E)=0.674 E(BOND)=97.057 E(ANGL)=46.937 | | E(DIHE)=96.485 E(IMPR)=16.438 E(VDW )=81.961 E(ELEC)=299.081 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=7.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1931.333 E(kin)=7424.777 temperature=501.082 | | Etotal =-9356.110 grad(E)=35.475 E(BOND)=2383.388 E(ANGL)=2053.148 | | E(DIHE)=1514.857 E(IMPR)=216.718 E(VDW )=410.301 E(ELEC)=-15970.935 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=27.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1947.443 E(kin)=7405.602 temperature=499.788 | | Etotal =-9353.044 grad(E)=35.203 E(BOND)=2352.786 E(ANGL)=2027.891 | | E(DIHE)=1507.874 E(IMPR)=216.893 E(VDW )=456.659 E(ELEC)=-15958.193 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=28.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.360 E(kin)=32.413 temperature=2.188 | | Etotal =43.347 grad(E)=0.193 E(BOND)=42.672 E(ANGL)=27.738 | | E(DIHE)=6.466 E(IMPR)=6.316 E(VDW )=35.802 E(ELEC)=62.649 | | E(HARM)=0.000 E(CDIH)=4.219 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1374.262 E(kin)=7421.764 temperature=500.879 | | Etotal =-8796.026 grad(E)=35.879 E(BOND)=2419.575 E(ANGL)=2057.026 | | E(DIHE)=1561.468 E(IMPR)=220.210 E(VDW )=501.834 E(ELEC)=-15602.709 | | E(HARM)=0.000 E(CDIH)=14.262 E(NCS )=0.000 E(NOE )=32.306 | | 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 750 steps ----------------------- | E(kin)+E(total)=488.635 E(kin)=48.878 temperature=3.299 | | Etotal =484.708 grad(E)=0.677 E(BOND)=96.084 E(ANGL)=46.563 | | E(DIHE)=94.322 E(IMPR)=15.989 E(VDW )=80.628 E(ELEC)=304.589 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=7.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2044.519 E(kin)=7394.562 temperature=499.043 | | Etotal =-9439.081 grad(E)=34.842 E(BOND)=2335.545 E(ANGL)=1986.254 | | E(DIHE)=1504.438 E(IMPR)=229.647 E(VDW )=557.848 E(ELEC)=-16100.871 | | E(HARM)=0.000 E(CDIH)=10.000 E(NCS )=0.000 E(NOE )=38.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.935 E(kin)=7420.605 temperature=500.800 | | Etotal =-9358.540 grad(E)=35.188 E(BOND)=2353.565 E(ANGL)=2029.554 | | E(DIHE)=1512.594 E(IMPR)=215.312 E(VDW )=488.944 E(ELEC)=-16005.801 | | E(HARM)=0.000 E(CDIH)=17.713 E(NCS )=0.000 E(NOE )=29.579 | | 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)=43.967 E(kin)=38.478 temperature=2.597 | | Etotal =66.197 grad(E)=0.211 E(BOND)=43.470 E(ANGL)=34.299 | | E(DIHE)=11.735 E(IMPR)=6.538 E(VDW )=32.781 E(ELEC)=71.261 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=5.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1409.491 E(kin)=7421.692 temperature=500.874 | | Etotal =-8831.183 grad(E)=35.836 E(BOND)=2415.449 E(ANGL)=2055.309 | | E(DIHE)=1558.414 E(IMPR)=219.904 E(VDW )=501.029 E(ELEC)=-15627.902 | | E(HARM)=0.000 E(CDIH)=14.478 E(NCS )=0.000 E(NOE )=32.136 | | 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 800 steps ----------------------- | E(kin)+E(total)=492.523 E(kin)=48.295 temperature=3.259 | | Etotal =488.950 grad(E)=0.679 E(BOND)=95.018 E(ANGL)=46.372 | | E(DIHE)=92.137 E(IMPR)=15.612 E(VDW )=78.559 E(ELEC)=311.149 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=7.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2066.301 E(kin)=7442.779 temperature=502.297 | | Etotal =-9509.079 grad(E)=34.773 E(BOND)=2327.251 E(ANGL)=2006.865 | | E(DIHE)=1480.321 E(IMPR)=214.568 E(VDW )=440.433 E(ELEC)=-16029.885 | | E(HARM)=0.000 E(CDIH)=16.919 E(NCS )=0.000 E(NOE )=34.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.726 E(kin)=7411.974 temperature=500.218 | | Etotal =-9400.700 grad(E)=35.127 E(BOND)=2346.115 E(ANGL)=2033.302 | | E(DIHE)=1487.655 E(IMPR)=224.601 E(VDW )=467.552 E(ELEC)=-16005.856 | | E(HARM)=0.000 E(CDIH)=17.538 E(NCS )=0.000 E(NOE )=28.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.998 E(kin)=50.197 temperature=3.388 | | Etotal =61.024 grad(E)=0.216 E(BOND)=50.993 E(ANGL)=32.490 | | E(DIHE)=6.388 E(IMPR)=5.556 E(VDW )=52.241 E(ELEC)=72.121 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=4.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1443.564 E(kin)=7421.120 temperature=500.835 | | Etotal =-8864.684 grad(E)=35.794 E(BOND)=2411.371 E(ANGL)=2054.015 | | E(DIHE)=1554.252 E(IMPR)=220.180 E(VDW )=499.060 E(ELEC)=-15650.135 | | E(HARM)=0.000 E(CDIH)=14.658 E(NCS )=0.000 E(NOE )=31.916 | | 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 850 steps ----------------------- | E(kin)+E(total)=496.956 E(kin)=48.462 temperature=3.271 | | Etotal =493.138 grad(E)=0.681 E(BOND)=94.427 E(ANGL)=45.965 | | E(DIHE)=90.936 E(IMPR)=15.246 E(VDW )=77.660 E(ELEC)=315.172 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=7.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2046.010 E(kin)=7418.913 temperature=500.686 | | Etotal =-9464.924 grad(E)=35.197 E(BOND)=2337.245 E(ANGL)=1947.000 | | E(DIHE)=1463.087 E(IMPR)=217.199 E(VDW )=455.092 E(ELEC)=-15926.559 | | E(HARM)=0.000 E(CDIH)=14.655 E(NCS )=0.000 E(NOE )=27.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2062.725 E(kin)=7407.259 temperature=499.900 | | Etotal =-9469.984 grad(E)=35.116 E(BOND)=2342.131 E(ANGL)=2005.088 | | E(DIHE)=1466.592 E(IMPR)=225.903 E(VDW )=425.831 E(ELEC)=-15978.827 | | E(HARM)=0.000 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=27.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.228 E(kin)=33.925 temperature=2.290 | | Etotal =37.590 grad(E)=0.228 E(BOND)=40.947 E(ANGL)=33.357 | | E(DIHE)=6.328 E(IMPR)=5.505 E(VDW )=28.769 E(ELEC)=68.860 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1477.962 E(kin)=7420.350 temperature=500.783 | | Etotal =-8898.312 grad(E)=35.756 E(BOND)=2407.524 E(ANGL)=2051.297 | | E(DIHE)=1549.382 E(IMPR)=220.498 E(VDW )=494.991 E(ELEC)=-15668.395 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=31.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=503.369 E(kin)=47.876 temperature=3.231 | | Etotal =498.977 grad(E)=0.682 E(BOND)=93.626 E(ANGL)=46.721 | | E(DIHE)=90.639 E(IMPR)=14.931 E(VDW )=77.610 E(ELEC)=315.828 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=7.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1998.764 E(kin)=7398.555 temperature=499.312 | | Etotal =-9397.319 grad(E)=35.326 E(BOND)=2338.979 E(ANGL)=1974.905 | | E(DIHE)=1478.901 E(IMPR)=227.405 E(VDW )=370.324 E(ELEC)=-15842.795 | | E(HARM)=0.000 E(CDIH)=16.569 E(NCS )=0.000 E(NOE )=38.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2024.146 E(kin)=7402.054 temperature=499.548 | | Etotal =-9426.200 grad(E)=35.184 E(BOND)=2349.712 E(ANGL)=1986.959 | | E(DIHE)=1472.104 E(IMPR)=221.500 E(VDW )=455.644 E(ELEC)=-15954.829 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=26.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.084 E(kin)=37.589 temperature=2.537 | | Etotal =39.725 grad(E)=0.266 E(BOND)=42.248 E(ANGL)=32.899 | | E(DIHE)=8.302 E(IMPR)=4.597 E(VDW )=44.992 E(ELEC)=63.145 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=5.207 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1506.708 E(kin)=7419.387 temperature=500.718 | | Etotal =-8926.096 grad(E)=35.726 E(BOND)=2404.481 E(ANGL)=2047.910 | | E(DIHE)=1545.314 E(IMPR)=220.551 E(VDW )=492.920 E(ELEC)=-15683.471 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=31.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=504.910 E(kin)=47.567 temperature=3.210 | | Etotal =499.851 grad(E)=0.679 E(BOND)=92.548 E(ANGL)=48.284 | | E(DIHE)=89.913 E(IMPR)=14.573 E(VDW )=76.747 E(ELEC)=314.321 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=7.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2003.514 E(kin)=7404.852 temperature=499.737 | | Etotal =-9408.366 grad(E)=35.085 E(BOND)=2275.909 E(ANGL)=2078.965 | | E(DIHE)=1472.663 E(IMPR)=218.166 E(VDW )=347.786 E(ELEC)=-15842.243 | | E(HARM)=0.000 E(CDIH)=17.283 E(NCS )=0.000 E(NOE )=23.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2054.693 E(kin)=7410.239 temperature=500.101 | | Etotal =-9464.933 grad(E)=35.103 E(BOND)=2335.613 E(ANGL)=1996.387 | | E(DIHE)=1472.675 E(IMPR)=221.062 E(VDW )=355.173 E(ELEC)=-15901.547 | | E(HARM)=0.000 E(CDIH)=17.406 E(NCS )=0.000 E(NOE )=38.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.712 E(kin)=40.785 temperature=2.752 | | Etotal =45.878 grad(E)=0.217 E(BOND)=51.275 E(ANGL)=45.044 | | E(DIHE)=5.526 E(IMPR)=4.307 E(VDW )=43.687 E(ELEC)=62.293 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1534.108 E(kin)=7418.930 temperature=500.687 | | Etotal =-8953.037 grad(E)=35.695 E(BOND)=2401.038 E(ANGL)=2045.334 | | E(DIHE)=1541.682 E(IMPR)=220.577 E(VDW )=486.033 E(ELEC)=-15694.375 | | E(HARM)=0.000 E(CDIH)=14.942 E(NCS )=0.000 E(NOE )=31.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=506.451 E(kin)=47.293 temperature=3.192 | | Etotal =501.254 grad(E)=0.677 E(BOND)=92.160 E(ANGL)=49.419 | | E(DIHE)=89.064 E(IMPR)=14.237 E(VDW )=81.193 E(ELEC)=310.340 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=7.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2039.403 E(kin)=7402.626 temperature=499.587 | | Etotal =-9442.028 grad(E)=35.178 E(BOND)=2317.057 E(ANGL)=1997.945 | | E(DIHE)=1465.632 E(IMPR)=219.021 E(VDW )=341.418 E(ELEC)=-15824.893 | | E(HARM)=0.000 E(CDIH)=15.882 E(NCS )=0.000 E(NOE )=25.910 | | 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)=-2011.664 E(kin)=7412.984 temperature=500.286 | | Etotal =-9424.648 grad(E)=35.134 E(BOND)=2352.202 E(ANGL)=2006.728 | | E(DIHE)=1466.653 E(IMPR)=215.400 E(VDW )=356.246 E(ELEC)=-15860.950 | | E(HARM)=0.000 E(CDIH)=14.839 E(NCS )=0.000 E(NOE )=24.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.833 E(kin)=38.226 temperature=2.580 | | Etotal =41.839 grad(E)=0.251 E(BOND)=41.809 E(ANGL)=33.283 | | E(DIHE)=6.876 E(IMPR)=6.522 E(VDW )=26.723 E(ELEC)=36.670 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1556.848 E(kin)=7418.647 temperature=500.668 | | Etotal =-8975.495 grad(E)=35.668 E(BOND)=2398.712 E(ANGL)=2043.496 | | E(DIHE)=1538.110 E(IMPR)=220.330 E(VDW )=479.853 E(ELEC)=-15702.307 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=31.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=504.614 E(kin)=46.918 temperature=3.166 | | Etotal =499.461 grad(E)=0.674 E(BOND)=90.997 E(ANGL)=49.460 | | E(DIHE)=88.386 E(IMPR)=14.010 E(VDW )=84.121 E(ELEC)=305.036 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1994.914 E(kin)=7429.869 temperature=501.426 | | Etotal =-9424.783 grad(E)=35.045 E(BOND)=2307.229 E(ANGL)=1947.928 | | E(DIHE)=1474.617 E(IMPR)=231.834 E(VDW )=342.620 E(ELEC)=-15784.635 | | E(HARM)=0.000 E(CDIH)=21.386 E(NCS )=0.000 E(NOE )=34.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1992.623 E(kin)=7403.632 temperature=499.655 | | Etotal =-9396.255 grad(E)=35.130 E(BOND)=2343.873 E(ANGL)=1994.099 | | E(DIHE)=1462.483 E(IMPR)=228.376 E(VDW )=355.756 E(ELEC)=-15821.331 | | E(HARM)=0.000 E(CDIH)=14.716 E(NCS )=0.000 E(NOE )=25.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.774 E(kin)=44.135 temperature=2.979 | | Etotal =51.402 grad(E)=0.207 E(BOND)=41.713 E(ANGL)=46.080 | | E(DIHE)=10.325 E(IMPR)=6.714 E(VDW )=30.354 E(ELEC)=45.568 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1576.656 E(kin)=7417.964 temperature=500.622 | | Etotal =-8994.621 grad(E)=35.644 E(BOND)=2396.220 E(ANGL)=2041.251 | | E(DIHE)=1534.672 E(IMPR)=220.696 E(VDW )=474.212 E(ELEC)=-15707.717 | | E(HARM)=0.000 E(CDIH)=14.927 E(NCS )=0.000 E(NOE )=31.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=501.360 E(kin)=46.899 temperature=3.165 | | Etotal =495.907 grad(E)=0.669 E(BOND)=90.076 E(ANGL)=50.374 | | E(DIHE)=87.807 E(IMPR)=13.864 E(VDW )=86.399 E(ELEC)=299.210 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=7.640 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1960.367 E(kin)=7343.691 temperature=495.610 | | Etotal =-9304.058 grad(E)=35.421 E(BOND)=2380.534 E(ANGL)=2059.864 | | E(DIHE)=1434.461 E(IMPR)=227.725 E(VDW )=328.351 E(ELEC)=-15774.214 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=26.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1993.821 E(kin)=7402.748 temperature=499.595 | | Etotal =-9396.569 grad(E)=35.099 E(BOND)=2342.070 E(ANGL)=1997.593 | | E(DIHE)=1458.851 E(IMPR)=226.011 E(VDW )=311.996 E(ELEC)=-15774.305 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=28.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.135 E(kin)=33.901 temperature=2.288 | | Etotal =44.470 grad(E)=0.190 E(BOND)=39.363 E(ANGL)=24.175 | | E(DIHE)=9.096 E(IMPR)=5.684 E(VDW )=41.363 E(ELEC)=41.720 | | E(HARM)=0.000 E(CDIH)=2.499 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 1150 steps ----------------------------- | E(kin)+E(total)=-1594.794 E(kin)=7417.303 temperature=500.578 | | Etotal =-9012.097 grad(E)=35.620 E(BOND)=2393.865 E(ANGL)=2039.352 | | E(DIHE)=1531.375 E(IMPR)=220.927 E(VDW )=467.159 E(ELEC)=-15710.612 | | E(HARM)=0.000 E(CDIH)=14.814 E(NCS )=0.000 E(NOE )=31.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=497.697 E(kin)=46.513 temperature=3.139 | | Etotal =491.972 grad(E)=0.665 E(BOND)=89.164 E(ANGL)=50.318 | | E(DIHE)=87.278 E(IMPR)=13.654 E(VDW )=91.153 E(ELEC)=293.077 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=7.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2008.534 E(kin)=7434.520 temperature=501.740 | | Etotal =-9443.054 grad(E)=35.352 E(BOND)=2374.873 E(ANGL)=1917.982 | | E(DIHE)=1441.770 E(IMPR)=219.656 E(VDW )=317.388 E(ELEC)=-15752.969 | | E(HARM)=0.000 E(CDIH)=16.810 E(NCS )=0.000 E(NOE )=21.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1985.913 E(kin)=7417.765 temperature=500.609 | | Etotal =-9403.677 grad(E)=35.115 E(BOND)=2343.347 E(ANGL)=1996.758 | | E(DIHE)=1451.672 E(IMPR)=223.556 E(VDW )=353.378 E(ELEC)=-15813.266 | | E(HARM)=0.000 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=26.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.253 E(kin)=44.279 temperature=2.988 | | Etotal =52.611 grad(E)=0.273 E(BOND)=44.916 E(ANGL)=46.727 | | E(DIHE)=10.047 E(IMPR)=6.673 E(VDW )=19.247 E(ELEC)=39.134 | | E(HARM)=0.000 E(CDIH)=3.488 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1611.091 E(kin)=7417.322 temperature=500.579 | | Etotal =-9028.412 grad(E)=35.599 E(BOND)=2391.760 E(ANGL)=2037.578 | | E(DIHE)=1528.054 E(IMPR)=221.036 E(VDW )=462.418 E(ELEC)=-15714.889 | | E(HARM)=0.000 E(CDIH)=14.807 E(NCS )=0.000 E(NOE )=30.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=493.491 E(kin)=46.423 temperature=3.133 | | Etotal =488.047 grad(E)=0.661 E(BOND)=88.346 E(ANGL)=50.890 | | E(DIHE)=86.937 E(IMPR)=13.446 E(VDW )=92.169 E(ELEC)=287.750 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=7.533 | | 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 597180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2001.043 E(kin)=7385.977 temperature=498.463 | | Etotal =-9387.019 grad(E)=35.155 E(BOND)=2360.397 E(ANGL)=1990.740 | | E(DIHE)=1418.692 E(IMPR)=220.769 E(VDW )=266.366 E(ELEC)=-15696.493 | | E(HARM)=0.000 E(CDIH)=16.456 E(NCS )=0.000 E(NOE )=36.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1991.614 E(kin)=7405.952 temperature=499.811 | | Etotal =-9397.565 grad(E)=35.065 E(BOND)=2341.512 E(ANGL)=1983.437 | | E(DIHE)=1437.121 E(IMPR)=224.334 E(VDW )=321.035 E(ELEC)=-15750.504 | | E(HARM)=0.000 E(CDIH)=17.062 E(NCS )=0.000 E(NOE )=28.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.426 E(kin)=38.573 temperature=2.603 | | Etotal =43.065 grad(E)=0.178 E(BOND)=39.236 E(ANGL)=34.913 | | E(DIHE)=9.569 E(IMPR)=5.242 E(VDW )=16.223 E(ELEC)=39.288 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=5.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1626.311 E(kin)=7416.867 temperature=500.548 | | Etotal =-9043.179 grad(E)=35.578 E(BOND)=2389.750 E(ANGL)=2035.412 | | E(DIHE)=1524.417 E(IMPR)=221.168 E(VDW )=456.763 E(ELEC)=-15716.314 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=30.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=489.267 E(kin)=46.188 temperature=3.117 | | Etotal =483.703 grad(E)=0.657 E(BOND)=87.472 E(ANGL)=51.454 | | E(DIHE)=87.045 E(IMPR)=13.232 E(VDW )=94.517 E(ELEC)=282.132 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=7.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1974.879 E(kin)=7412.250 temperature=500.237 | | Etotal =-9387.128 grad(E)=35.422 E(BOND)=2352.708 E(ANGL)=2026.297 | | E(DIHE)=1445.828 E(IMPR)=216.084 E(VDW )=283.891 E(ELEC)=-15764.844 | | E(HARM)=0.000 E(CDIH)=19.907 E(NCS )=0.000 E(NOE )=33.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.454 E(kin)=7407.709 temperature=499.930 | | Etotal =-9353.163 grad(E)=35.081 E(BOND)=2337.381 E(ANGL)=1997.982 | | E(DIHE)=1448.965 E(IMPR)=223.515 E(VDW )=273.557 E(ELEC)=-15686.346 | | E(HARM)=0.000 E(CDIH)=17.751 E(NCS )=0.000 E(NOE )=34.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.204 E(kin)=46.663 temperature=3.149 | | Etotal =54.125 grad(E)=0.322 E(BOND)=39.962 E(ANGL)=29.538 | | E(DIHE)=11.916 E(IMPR)=4.991 E(VDW )=30.871 E(ELEC)=60.480 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=4.596 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1638.586 E(kin)=7416.515 temperature=500.524 | | Etotal =-9055.101 grad(E)=35.559 E(BOND)=2387.736 E(ANGL)=2033.972 | | E(DIHE)=1521.515 E(IMPR)=221.259 E(VDW )=449.717 E(ELEC)=-15715.161 | | E(HARM)=0.000 E(CDIH)=15.007 E(NCS )=0.000 E(NOE )=30.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=483.717 E(kin)=46.240 temperature=3.121 | | Etotal =478.160 grad(E)=0.655 E(BOND)=86.717 E(ANGL)=51.294 | | E(DIHE)=86.611 E(IMPR)=13.019 E(VDW )=99.336 E(ELEC)=276.967 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=7.403 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1892.927 E(kin)=7416.026 temperature=500.491 | | Etotal =-9308.953 grad(E)=35.497 E(BOND)=2401.324 E(ANGL)=1979.136 | | E(DIHE)=1447.716 E(IMPR)=223.330 E(VDW )=244.315 E(ELEC)=-15652.651 | | E(HARM)=0.000 E(CDIH)=18.880 E(NCS )=0.000 E(NOE )=28.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1933.498 E(kin)=7397.963 temperature=499.272 | | Etotal =-9331.461 grad(E)=35.219 E(BOND)=2338.979 E(ANGL)=2002.801 | | E(DIHE)=1447.425 E(IMPR)=227.696 E(VDW )=269.195 E(ELEC)=-15662.673 | | E(HARM)=0.000 E(CDIH)=17.972 E(NCS )=0.000 E(NOE )=27.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.140 E(kin)=38.280 temperature=2.583 | | Etotal =55.843 grad(E)=0.217 E(BOND)=45.508 E(ANGL)=27.755 | | E(DIHE)=7.580 E(IMPR)=6.571 E(VDW )=23.338 E(ELEC)=74.687 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=5.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1649.509 E(kin)=7415.828 temperature=500.478 | | Etotal =-9065.337 grad(E)=35.546 E(BOND)=2385.930 E(ANGL)=2032.818 | | E(DIHE)=1518.771 E(IMPR)=221.497 E(VDW )=443.031 E(ELEC)=-15713.217 | | E(HARM)=0.000 E(CDIH)=15.116 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=478.013 E(kin)=46.103 temperature=3.111 | | Etotal =472.237 grad(E)=0.647 E(BOND)=86.040 E(ANGL)=50.959 | | E(DIHE)=86.148 E(IMPR)=12.896 E(VDW )=103.367 E(ELEC)=272.350 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=7.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1975.467 E(kin)=7437.266 temperature=501.925 | | Etotal =-9412.733 grad(E)=34.990 E(BOND)=2355.472 E(ANGL)=2027.147 | | E(DIHE)=1467.309 E(IMPR)=225.259 E(VDW )=293.512 E(ELEC)=-15824.473 | | E(HARM)=0.000 E(CDIH)=12.028 E(NCS )=0.000 E(NOE )=31.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2001.005 E(kin)=7418.927 temperature=500.687 | | Etotal =-9419.932 grad(E)=35.172 E(BOND)=2334.191 E(ANGL)=1999.154 | | E(DIHE)=1448.713 E(IMPR)=218.795 E(VDW )=226.419 E(ELEC)=-15692.592 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=29.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.780 E(kin)=44.895 temperature=3.030 | | Etotal =45.961 grad(E)=0.260 E(BOND)=41.163 E(ANGL)=38.111 | | E(DIHE)=11.506 E(IMPR)=7.278 E(VDW )=33.045 E(ELEC)=54.048 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=8.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1662.062 E(kin)=7415.938 temperature=500.485 | | Etotal =-9078.001 grad(E)=35.533 E(BOND)=2384.083 E(ANGL)=2031.616 | | E(DIHE)=1516.269 E(IMPR)=221.401 E(VDW )=435.294 E(ELEC)=-15712.481 | | E(HARM)=0.000 E(CDIH)=15.140 E(NCS )=0.000 E(NOE )=30.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=473.973 E(kin)=46.064 temperature=3.109 | | Etotal =468.454 grad(E)=0.641 E(BOND)=85.388 E(ANGL)=50.941 | | E(DIHE)=85.617 E(IMPR)=12.748 E(VDW )=109.353 E(ELEC)=267.665 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=7.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1960.502 E(kin)=7482.319 temperature=504.965 | | Etotal =-9442.821 grad(E)=34.598 E(BOND)=2333.022 E(ANGL)=1945.976 | | E(DIHE)=1469.080 E(IMPR)=200.994 E(VDW )=223.068 E(ELEC)=-15656.427 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=33.588 | | 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)=-1993.070 E(kin)=7406.968 temperature=499.880 | | Etotal =-9400.039 grad(E)=35.127 E(BOND)=2337.924 E(ANGL)=2011.652 | | E(DIHE)=1467.687 E(IMPR)=216.626 E(VDW )=284.632 E(ELEC)=-15762.144 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=29.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.900 E(kin)=34.144 temperature=2.304 | | Etotal =39.391 grad(E)=0.258 E(BOND)=36.258 E(ANGL)=29.341 | | E(DIHE)=6.148 E(IMPR)=9.227 E(VDW )=32.296 E(ELEC)=62.611 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=6.158 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1673.476 E(kin)=7415.629 temperature=500.465 | | Etotal =-9089.105 grad(E)=35.519 E(BOND)=2382.491 E(ANGL)=2030.927 | | E(DIHE)=1514.594 E(IMPR)=221.236 E(VDW )=430.099 E(ELEC)=-15714.193 | | E(HARM)=0.000 E(CDIH)=15.116 E(NCS )=0.000 E(NOE )=30.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=469.642 E(kin)=45.734 temperature=3.086 | | Etotal =464.099 grad(E)=0.636 E(BOND)=84.593 E(ANGL)=50.482 | | E(DIHE)=84.601 E(IMPR)=12.673 E(VDW )=111.074 E(ELEC)=263.422 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=7.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1915.501 E(kin)=7367.016 temperature=497.184 | | Etotal =-9282.517 grad(E)=35.185 E(BOND)=2415.834 E(ANGL)=1996.363 | | E(DIHE)=1463.673 E(IMPR)=198.457 E(VDW )=326.831 E(ELEC)=-15728.595 | | E(HARM)=0.000 E(CDIH)=14.353 E(NCS )=0.000 E(NOE )=30.566 | | 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)=-1946.872 E(kin)=7401.595 temperature=499.517 | | Etotal =-9348.467 grad(E)=35.218 E(BOND)=2345.239 E(ANGL)=2026.119 | | E(DIHE)=1465.777 E(IMPR)=204.022 E(VDW )=306.557 E(ELEC)=-15738.095 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=27.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.514 E(kin)=25.987 temperature=1.754 | | Etotal =31.107 grad(E)=0.187 E(BOND)=45.333 E(ANGL)=29.742 | | E(DIHE)=7.506 E(IMPR)=3.177 E(VDW )=39.761 E(ELEC)=52.779 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=4.677 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1682.590 E(kin)=7415.161 temperature=500.433 | | Etotal =-9097.751 grad(E)=35.509 E(BOND)=2381.249 E(ANGL)=2030.767 | | E(DIHE)=1512.967 E(IMPR)=220.662 E(VDW )=425.981 E(ELEC)=-15714.990 | | E(HARM)=0.000 E(CDIH)=15.099 E(NCS )=0.000 E(NOE )=30.514 | | 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 1500 steps ----------------------- | E(kin)+E(total)=464.355 E(kin)=45.285 temperature=3.056 | | Etotal =458.703 grad(E)=0.628 E(BOND)=83.849 E(ANGL)=49.937 | | E(DIHE)=83.651 E(IMPR)=12.850 E(VDW )=111.672 E(ELEC)=259.209 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=7.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1862.638 E(kin)=7411.346 temperature=500.176 | | Etotal =-9273.984 grad(E)=35.221 E(BOND)=2411.609 E(ANGL)=1994.744 | | E(DIHE)=1449.163 E(IMPR)=206.746 E(VDW )=329.722 E(ELEC)=-15703.411 | | E(HARM)=0.000 E(CDIH)=12.380 E(NCS )=0.000 E(NOE )=25.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.065 E(kin)=7403.320 temperature=499.634 | | Etotal =-9288.385 grad(E)=35.286 E(BOND)=2344.737 E(ANGL)=2034.613 | | E(DIHE)=1444.674 E(IMPR)=209.128 E(VDW )=297.220 E(ELEC)=-15660.257 | | E(HARM)=0.000 E(CDIH)=17.299 E(NCS )=0.000 E(NOE )=24.201 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.992 E(kin)=39.393 temperature=2.659 | | Etotal =41.568 grad(E)=0.125 E(BOND)=39.209 E(ANGL)=28.575 | | E(DIHE)=6.062 E(IMPR)=9.609 E(VDW )=55.575 E(ELEC)=46.432 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=3.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1689.121 E(kin)=7414.779 temperature=500.407 | | Etotal =-9103.900 grad(E)=35.502 E(BOND)=2380.071 E(ANGL)=2030.891 | | E(DIHE)=1510.764 E(IMPR)=220.290 E(VDW )=421.828 E(ELEC)=-15713.224 | | E(HARM)=0.000 E(CDIH)=15.170 E(NCS )=0.000 E(NOE )=30.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=458.221 E(kin)=45.156 temperature=3.047 | | Etotal =452.561 grad(E)=0.620 E(BOND)=83.037 E(ANGL)=49.397 | | E(DIHE)=83.177 E(IMPR)=12.920 E(VDW )=112.630 E(ELEC)=255.314 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=7.330 | | 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 588041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1823.469 E(kin)=7418.621 temperature=500.666 | | Etotal =-9242.090 grad(E)=35.137 E(BOND)=2327.203 E(ANGL)=2092.358 | | E(DIHE)=1436.024 E(IMPR)=210.399 E(VDW )=299.818 E(ELEC)=-15647.645 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=31.498 | | 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)=-1850.379 E(kin)=7404.199 temperature=499.693 | | Etotal =-9254.578 grad(E)=35.332 E(BOND)=2354.954 E(ANGL)=2032.098 | | E(DIHE)=1445.912 E(IMPR)=213.830 E(VDW )=256.777 E(ELEC)=-15606.514 | | E(HARM)=0.000 E(CDIH)=13.501 E(NCS )=0.000 E(NOE )=34.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.461 E(kin)=31.131 temperature=2.101 | | Etotal =34.813 grad(E)=0.206 E(BOND)=37.768 E(ANGL)=33.489 | | E(DIHE)=7.663 E(IMPR)=6.820 E(VDW )=45.175 E(ELEC)=59.110 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=6.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1694.160 E(kin)=7414.449 temperature=500.385 | | Etotal =-9108.609 grad(E)=35.496 E(BOND)=2379.286 E(ANGL)=2030.929 | | E(DIHE)=1508.737 E(IMPR)=220.088 E(VDW )=416.670 E(ELEC)=-15709.890 | | E(HARM)=0.000 E(CDIH)=15.118 E(NCS )=0.000 E(NOE )=30.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=451.885 E(kin)=44.822 temperature=3.025 | | Etotal =446.247 grad(E)=0.612 E(BOND)=82.118 E(ANGL)=48.979 | | E(DIHE)=82.653 E(IMPR)=12.823 E(VDW )=114.794 E(ELEC)=252.195 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=7.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1922.747 E(kin)=7403.986 temperature=499.679 | | Etotal =-9326.733 grad(E)=35.222 E(BOND)=2383.116 E(ANGL)=2013.620 | | E(DIHE)=1440.993 E(IMPR)=189.459 E(VDW )=352.597 E(ELEC)=-15744.367 | | E(HARM)=0.000 E(CDIH)=7.846 E(NCS )=0.000 E(NOE )=30.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1895.849 E(kin)=7421.247 temperature=500.844 | | Etotal =-9317.096 grad(E)=35.258 E(BOND)=2355.165 E(ANGL)=2032.512 | | E(DIHE)=1441.015 E(IMPR)=205.704 E(VDW )=344.915 E(ELEC)=-15744.872 | | E(HARM)=0.000 E(CDIH)=15.757 E(NCS )=0.000 E(NOE )=32.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.308 E(kin)=40.578 temperature=2.739 | | Etotal =47.667 grad(E)=0.174 E(BOND)=35.090 E(ANGL)=31.831 | | E(DIHE)=5.851 E(IMPR)=7.179 E(VDW )=14.113 E(ELEC)=33.965 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1700.272 E(kin)=7414.655 temperature=500.399 | | Etotal =-9114.927 grad(E)=35.489 E(BOND)=2378.556 E(ANGL)=2030.977 | | E(DIHE)=1506.685 E(IMPR)=219.652 E(VDW )=414.495 E(ELEC)=-15710.950 | | E(HARM)=0.000 E(CDIH)=15.138 E(NCS )=0.000 E(NOE )=30.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=446.382 E(kin)=44.714 temperature=3.018 | | Etotal =440.962 grad(E)=0.605 E(BOND)=81.199 E(ANGL)=48.549 | | E(DIHE)=82.221 E(IMPR)=12.927 E(VDW )=113.735 E(ELEC)=248.487 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=7.331 | | 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 584836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1941.381 E(kin)=7377.872 temperature=497.916 | | Etotal =-9319.253 grad(E)=35.203 E(BOND)=2330.162 E(ANGL)=2009.661 | | E(DIHE)=1441.591 E(IMPR)=218.206 E(VDW )=190.425 E(ELEC)=-15549.791 | | E(HARM)=0.000 E(CDIH)=12.876 E(NCS )=0.000 E(NOE )=27.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.348 E(kin)=7410.105 temperature=500.092 | | Etotal =-9328.453 grad(E)=35.197 E(BOND)=2338.577 E(ANGL)=2001.767 | | E(DIHE)=1441.244 E(IMPR)=207.986 E(VDW )=243.607 E(ELEC)=-15604.197 | | E(HARM)=0.000 E(CDIH)=14.752 E(NCS )=0.000 E(NOE )=27.809 | | 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)=40.241 E(kin)=56.962 temperature=3.844 | | Etotal =64.325 grad(E)=0.180 E(BOND)=43.159 E(ANGL)=39.062 | | E(DIHE)=8.503 E(IMPR)=5.346 E(VDW )=41.114 E(ELEC)=56.473 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1706.686 E(kin)=7414.521 temperature=500.390 | | Etotal =-9121.207 grad(E)=35.480 E(BOND)=2377.380 E(ANGL)=2030.118 | | E(DIHE)=1504.760 E(IMPR)=219.309 E(VDW )=409.469 E(ELEC)=-15707.810 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=30.441 | | 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 1700 steps ----------------------- | E(kin)+E(total)=441.363 E(kin)=45.128 temperature=3.046 | | Etotal =436.064 grad(E)=0.599 E(BOND)=80.622 E(ANGL)=48.548 | | E(DIHE)=81.767 E(IMPR)=12.919 E(VDW )=115.924 E(ELEC)=245.660 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=7.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1913.751 E(kin)=7397.120 temperature=499.215 | | Etotal =-9310.871 grad(E)=35.291 E(BOND)=2298.949 E(ANGL)=2006.873 | | E(DIHE)=1460.843 E(IMPR)=222.288 E(VDW )=236.239 E(ELEC)=-15578.901 | | E(HARM)=0.000 E(CDIH)=9.633 E(NCS )=0.000 E(NOE )=33.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.055 E(kin)=7406.916 temperature=499.877 | | Etotal =-9336.971 grad(E)=35.152 E(BOND)=2339.569 E(ANGL)=1995.310 | | E(DIHE)=1443.804 E(IMPR)=219.210 E(VDW )=282.336 E(ELEC)=-15656.994 | | E(HARM)=0.000 E(CDIH)=14.378 E(NCS )=0.000 E(NOE )=25.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.349 E(kin)=30.934 temperature=2.088 | | Etotal =33.489 grad(E)=0.150 E(BOND)=37.775 E(ANGL)=30.794 | | E(DIHE)=9.217 E(IMPR)=5.659 E(VDW )=37.773 E(ELEC)=63.755 | | E(HARM)=0.000 E(CDIH)=3.398 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 1750 steps ----------------------------- | E(kin)+E(total)=-1713.068 E(kin)=7414.304 temperature=500.375 | | Etotal =-9127.372 grad(E)=35.471 E(BOND)=2376.299 E(ANGL)=2029.123 | | E(DIHE)=1503.018 E(IMPR)=219.306 E(VDW )=405.837 E(ELEC)=-15706.358 | | E(HARM)=0.000 E(CDIH)=15.105 E(NCS )=0.000 E(NOE )=30.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=436.611 E(kin)=44.803 temperature=3.024 | | Etotal =431.327 grad(E)=0.593 E(BOND)=79.966 E(ANGL)=48.480 | | E(DIHE)=81.242 E(IMPR)=12.769 E(VDW )=116.378 E(ELEC)=242.512 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=7.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1828.727 E(kin)=7391.946 temperature=498.866 | | Etotal =-9220.673 grad(E)=35.409 E(BOND)=2286.596 E(ANGL)=2086.546 | | E(DIHE)=1450.563 E(IMPR)=202.706 E(VDW )=217.896 E(ELEC)=-15504.787 | | E(HARM)=0.000 E(CDIH)=10.684 E(NCS )=0.000 E(NOE )=29.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.410 E(kin)=7398.697 temperature=499.322 | | Etotal =-9280.107 grad(E)=35.150 E(BOND)=2337.156 E(ANGL)=2012.386 | | E(DIHE)=1451.211 E(IMPR)=209.138 E(VDW )=242.455 E(ELEC)=-15574.430 | | E(HARM)=0.000 E(CDIH)=15.110 E(NCS )=0.000 E(NOE )=26.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.274 E(kin)=29.356 temperature=1.981 | | Etotal =42.278 grad(E)=0.165 E(BOND)=37.620 E(ANGL)=40.164 | | E(DIHE)=7.317 E(IMPR)=11.265 E(VDW )=22.281 E(ELEC)=41.356 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1717.744 E(kin)=7413.870 temperature=500.346 | | Etotal =-9131.614 grad(E)=35.462 E(BOND)=2375.212 E(ANGL)=2028.658 | | E(DIHE)=1501.579 E(IMPR)=219.024 E(VDW )=401.298 E(ELEC)=-15702.693 | | E(HARM)=0.000 E(CDIH)=15.105 E(NCS )=0.000 E(NOE )=30.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=431.421 E(kin)=44.521 temperature=3.005 | | Etotal =426.093 grad(E)=0.588 E(BOND)=79.358 E(ANGL)=48.346 | | E(DIHE)=80.566 E(IMPR)=12.839 E(VDW )=117.908 E(ELEC)=240.200 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=7.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1789.707 E(kin)=7395.679 temperature=499.118 | | Etotal =-9185.387 grad(E)=35.311 E(BOND)=2355.737 E(ANGL)=2030.536 | | E(DIHE)=1435.733 E(IMPR)=210.144 E(VDW )=324.297 E(ELEC)=-15584.945 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=34.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.474 E(kin)=7403.331 temperature=499.635 | | Etotal =-9216.804 grad(E)=35.224 E(BOND)=2351.105 E(ANGL)=2022.412 | | E(DIHE)=1451.984 E(IMPR)=209.611 E(VDW )=312.876 E(ELEC)=-15615.674 | | E(HARM)=0.000 E(CDIH)=14.990 E(NCS )=0.000 E(NOE )=35.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.183 E(kin)=41.365 temperature=2.792 | | Etotal =47.976 grad(E)=0.142 E(BOND)=37.194 E(ANGL)=29.298 | | E(DIHE)=11.438 E(IMPR)=4.000 E(VDW )=22.329 E(ELEC)=52.216 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=9.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1720.332 E(kin)=7413.585 temperature=500.327 | | Etotal =-9133.917 grad(E)=35.456 E(BOND)=2374.561 E(ANGL)=2028.489 | | E(DIHE)=1500.239 E(IMPR)=218.769 E(VDW )=398.909 E(ELEC)=-15700.342 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=30.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=425.867 E(kin)=44.471 temperature=3.001 | | Etotal =420.596 grad(E)=0.582 E(BOND)=78.614 E(ANGL)=47.942 | | E(DIHE)=79.898 E(IMPR)=12.773 E(VDW )=117.242 E(ELEC)=237.507 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=7.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1817.395 E(kin)=7400.392 temperature=499.436 | | Etotal =-9217.788 grad(E)=35.505 E(BOND)=2370.790 E(ANGL)=1971.041 | | E(DIHE)=1466.223 E(IMPR)=201.870 E(VDW )=258.066 E(ELEC)=-15529.135 | | E(HARM)=0.000 E(CDIH)=16.201 E(NCS )=0.000 E(NOE )=27.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.468 E(kin)=7413.159 temperature=500.298 | | Etotal =-9210.626 grad(E)=35.228 E(BOND)=2354.136 E(ANGL)=2015.526 | | E(DIHE)=1450.200 E(IMPR)=215.721 E(VDW )=299.158 E(ELEC)=-15593.047 | | E(HARM)=0.000 E(CDIH)=14.821 E(NCS )=0.000 E(NOE )=32.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.356 E(kin)=26.386 temperature=1.781 | | Etotal =32.884 grad(E)=0.178 E(BOND)=42.188 E(ANGL)=36.656 | | E(DIHE)=5.667 E(IMPR)=5.971 E(VDW )=22.290 E(ELEC)=37.257 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1722.361 E(kin)=7413.574 temperature=500.326 | | Etotal =-9135.935 grad(E)=35.450 E(BOND)=2374.023 E(ANGL)=2028.148 | | E(DIHE)=1498.922 E(IMPR)=218.689 E(VDW )=396.284 E(ELEC)=-15697.518 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=30.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=420.420 E(kin)=44.090 temperature=2.976 | | Etotal =415.241 grad(E)=0.576 E(BOND)=77.942 E(ANGL)=47.724 | | E(DIHE)=79.251 E(IMPR)=12.650 E(VDW )=116.842 E(ELEC)=235.067 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=7.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1893.501 E(kin)=7457.060 temperature=503.261 | | Etotal =-9350.561 grad(E)=34.684 E(BOND)=2341.843 E(ANGL)=1946.655 | | E(DIHE)=1438.392 E(IMPR)=225.292 E(VDW )=225.781 E(ELEC)=-15571.291 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=32.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.804 E(kin)=7417.401 temperature=500.584 | | Etotal =-9321.205 grad(E)=35.126 E(BOND)=2337.201 E(ANGL)=2001.373 | | E(DIHE)=1458.323 E(IMPR)=221.815 E(VDW )=226.506 E(ELEC)=-15609.818 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=29.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.135 E(kin)=53.651 temperature=3.621 | | Etotal =69.661 grad(E)=0.411 E(BOND)=40.390 E(ANGL)=43.857 | | E(DIHE)=13.194 E(IMPR)=9.166 E(VDW )=35.011 E(ELEC)=29.237 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=5.652 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-1727.014 E(kin)=7413.672 temperature=500.333 | | Etotal =-9140.686 grad(E)=35.441 E(BOND)=2373.079 E(ANGL)=2027.462 | | E(DIHE)=1497.881 E(IMPR)=218.769 E(VDW )=391.930 E(ELEC)=-15695.269 | | E(HARM)=0.000 E(CDIH)=15.070 E(NCS )=0.000 E(NOE )=30.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=416.075 E(kin)=44.365 temperature=2.994 | | Etotal =411.079 grad(E)=0.574 E(BOND)=77.427 E(ANGL)=47.817 | | E(DIHE)=78.520 E(IMPR)=12.583 E(VDW )=118.548 E(ELEC)=232.495 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=7.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1965.782 E(kin)=7412.143 temperature=500.229 | | Etotal =-9377.925 grad(E)=34.892 E(BOND)=2337.175 E(ANGL)=1939.143 | | E(DIHE)=1466.544 E(IMPR)=229.493 E(VDW )=290.045 E(ELEC)=-15671.067 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=16.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1940.417 E(kin)=7416.604 temperature=500.530 | | Etotal =-9357.022 grad(E)=35.116 E(BOND)=2332.737 E(ANGL)=2025.844 | | E(DIHE)=1454.758 E(IMPR)=224.049 E(VDW )=247.477 E(ELEC)=-15681.655 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=26.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.375 E(kin)=41.111 temperature=2.775 | | Etotal =48.887 grad(E)=0.285 E(BOND)=35.352 E(ANGL)=37.579 | | E(DIHE)=7.876 E(IMPR)=5.489 E(VDW )=52.456 E(ELEC)=56.531 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1732.349 E(kin)=7413.745 temperature=500.337 | | Etotal =-9146.094 grad(E)=35.433 E(BOND)=2372.070 E(ANGL)=2027.421 | | E(DIHE)=1496.803 E(IMPR)=218.901 E(VDW )=388.319 E(ELEC)=-15694.929 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=30.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=412.223 E(kin)=44.289 temperature=2.989 | | Etotal =407.384 grad(E)=0.571 E(BOND)=76.915 E(ANGL)=47.588 | | E(DIHE)=77.834 E(IMPR)=12.482 E(VDW )=119.497 E(ELEC)=229.754 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=7.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4971 SELRPN: 0 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.03594 0.01762 -0.03344 ang. mom. [amu A/ps] : -96017.94580 181462.96213 23689.72492 kin. ener. [Kcal/mol] : 0.80817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 12691 exclusions, 4287 interactions(1-4) and 8404 GB exclusions NBONDS: found 581724 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)=-869.154 E(kin)=7430.342 temperature=501.458 | | Etotal =-8299.496 grad(E)=34.402 E(BOND)=2292.054 E(ANGL)=1993.199 | | E(DIHE)=2444.239 E(IMPR)=321.291 E(VDW )=290.045 E(ELEC)=-15671.067 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=16.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1015.253 E(kin)=7445.491 temperature=502.480 | | Etotal =-8460.744 grad(E)=34.910 E(BOND)=2341.782 E(ANGL)=2055.166 | | E(DIHE)=2281.762 E(IMPR)=261.519 E(VDW )=270.587 E(ELEC)=-15713.516 | | E(HARM)=0.000 E(CDIH)=20.539 E(NCS )=0.000 E(NOE )=21.417 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-895.501 E(kin)=7428.631 temperature=501.342 | | Etotal =-8324.133 grad(E)=35.192 E(BOND)=2329.330 E(ANGL)=2104.995 | | E(DIHE)=2342.751 E(IMPR)=283.830 E(VDW )=315.705 E(ELEC)=-15740.582 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=26.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.887 E(kin)=54.479 temperature=3.677 | | Etotal =90.667 grad(E)=0.492 E(BOND)=39.348 E(ANGL)=47.366 | | E(DIHE)=43.077 E(IMPR)=18.862 E(VDW )=31.354 E(ELEC)=44.579 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=5.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1044.013 E(kin)=7421.439 temperature=500.857 | | Etotal =-8465.451 grad(E)=35.140 E(BOND)=2255.072 E(ANGL)=2087.841 | | E(DIHE)=2289.235 E(IMPR)=241.734 E(VDW )=383.182 E(ELEC)=-15764.942 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=24.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1053.529 E(kin)=7412.385 temperature=500.246 | | Etotal =-8465.914 grad(E)=34.989 E(BOND)=2306.716 E(ANGL)=2054.885 | | E(DIHE)=2299.402 E(IMPR)=256.202 E(VDW )=296.844 E(ELEC)=-15729.868 | | E(HARM)=0.000 E(CDIH)=18.252 E(NCS )=0.000 E(NOE )=31.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.452 E(kin)=44.508 temperature=3.004 | | Etotal =44.488 grad(E)=0.285 E(BOND)=40.082 E(ANGL)=40.765 | | E(DIHE)=6.745 E(IMPR)=7.874 E(VDW )=31.168 E(ELEC)=33.949 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-974.515 E(kin)=7420.508 temperature=500.794 | | Etotal =-8395.024 grad(E)=35.090 E(BOND)=2318.023 E(ANGL)=2079.940 | | E(DIHE)=2321.076 E(IMPR)=270.016 E(VDW )=306.274 E(ELEC)=-15735.225 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=29.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.163 E(kin)=50.403 temperature=3.402 | | Etotal =100.625 grad(E)=0.415 E(BOND)=41.295 E(ANGL)=50.798 | | E(DIHE)=37.687 E(IMPR)=19.993 E(VDW )=32.653 E(ELEC)=39.982 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1043.301 E(kin)=7417.689 temperature=500.604 | | Etotal =-8460.990 grad(E)=35.226 E(BOND)=2246.082 E(ANGL)=2118.613 | | E(DIHE)=2264.915 E(IMPR)=259.460 E(VDW )=237.232 E(ELEC)=-15634.627 | | E(HARM)=0.000 E(CDIH)=14.756 E(NCS )=0.000 E(NOE )=32.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1041.967 E(kin)=7409.599 temperature=500.058 | | Etotal =-8451.566 grad(E)=34.994 E(BOND)=2302.962 E(ANGL)=2082.618 | | E(DIHE)=2275.213 E(IMPR)=253.185 E(VDW )=291.298 E(ELEC)=-15699.797 | | E(HARM)=0.000 E(CDIH)=16.539 E(NCS )=0.000 E(NOE )=26.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.144 E(kin)=51.525 temperature=3.477 | | Etotal =54.335 grad(E)=0.357 E(BOND)=44.290 E(ANGL)=33.995 | | E(DIHE)=9.500 E(IMPR)=7.978 E(VDW )=45.836 E(ELEC)=36.833 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=6.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-996.999 E(kin)=7416.872 temperature=500.548 | | Etotal =-8413.871 grad(E)=35.058 E(BOND)=2313.003 E(ANGL)=2080.833 | | E(DIHE)=2305.789 E(IMPR)=264.406 E(VDW )=301.282 E(ELEC)=-15723.416 | | E(HARM)=0.000 E(CDIH)=16.085 E(NCS )=0.000 E(NOE )=28.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=81.115 E(kin)=51.040 temperature=3.445 | | Etotal =91.895 grad(E)=0.399 E(BOND)=42.908 E(ANGL)=45.903 | | E(DIHE)=38.005 E(IMPR)=18.726 E(VDW )=38.222 E(ELEC)=42.390 | | E(HARM)=0.000 E(CDIH)=4.615 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 586807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1039.063 E(kin)=7444.283 temperature=502.398 | | Etotal =-8483.347 grad(E)=34.838 E(BOND)=2234.701 E(ANGL)=2100.337 | | E(DIHE)=2304.843 E(IMPR)=268.484 E(VDW )=306.086 E(ELEC)=-15744.345 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=35.374 | | 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)=-1043.970 E(kin)=7407.704 temperature=499.930 | | Etotal =-8451.674 grad(E)=34.969 E(BOND)=2299.101 E(ANGL)=2060.166 | | E(DIHE)=2278.411 E(IMPR)=254.346 E(VDW )=278.428 E(ELEC)=-15666.446 | | E(HARM)=0.000 E(CDIH)=12.604 E(NCS )=0.000 E(NOE )=31.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.999 E(kin)=38.069 temperature=2.569 | | Etotal =36.886 grad(E)=0.143 E(BOND)=37.108 E(ANGL)=32.774 | | E(DIHE)=12.730 E(IMPR)=8.926 E(VDW )=24.969 E(ELEC)=38.577 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=7.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1008.742 E(kin)=7414.580 temperature=500.394 | | Etotal =-8423.322 grad(E)=35.036 E(BOND)=2309.528 E(ANGL)=2075.666 | | E(DIHE)=2298.944 E(IMPR)=261.891 E(VDW )=295.569 E(ELEC)=-15709.173 | | E(HARM)=0.000 E(CDIH)=15.214 E(NCS )=0.000 E(NOE )=29.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=73.467 E(kin)=48.289 temperature=3.259 | | Etotal =83.317 grad(E)=0.355 E(BOND)=41.968 E(ANGL)=43.919 | | E(DIHE)=35.558 E(IMPR)=17.375 E(VDW )=36.736 E(ELEC)=48.252 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=6.806 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.07353 -0.04738 0.00698 ang. mom. [amu A/ps] : 141768.17948-144296.32880 -80446.24236 kin. ener. [Kcal/mol] : 2.28722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-1386.624 E(kin)=6975.673 temperature=470.773 | | Etotal =-8362.297 grad(E)=34.378 E(BOND)=2191.811 E(ANGL)=2156.883 | | E(DIHE)=2304.843 E(IMPR)=375.878 E(VDW )=306.086 E(ELEC)=-15744.345 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=35.374 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1688.261 E(kin)=7036.994 temperature=474.911 | | Etotal =-8725.254 grad(E)=34.492 E(BOND)=2168.160 E(ANGL)=2032.194 | | E(DIHE)=2285.339 E(IMPR)=304.151 E(VDW )=253.379 E(ELEC)=-15812.711 | | E(HARM)=0.000 E(CDIH)=13.611 E(NCS )=0.000 E(NOE )=30.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1539.281 E(kin)=7077.612 temperature=477.653 | | Etotal =-8616.893 grad(E)=34.514 E(BOND)=2243.209 E(ANGL)=1996.781 | | E(DIHE)=2288.830 E(IMPR)=317.047 E(VDW )=310.757 E(ELEC)=-15815.465 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=29.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.162 E(kin)=43.222 temperature=2.917 | | Etotal =108.359 grad(E)=0.205 E(BOND)=47.767 E(ANGL)=39.084 | | E(DIHE)=16.123 E(IMPR)=21.916 E(VDW )=35.014 E(ELEC)=33.574 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=5.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1798.226 E(kin)=7093.850 temperature=478.748 | | Etotal =-8892.076 grad(E)=34.382 E(BOND)=2230.035 E(ANGL)=1917.449 | | E(DIHE)=2295.457 E(IMPR)=293.168 E(VDW )=294.738 E(ELEC)=-15965.263 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=30.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.554 E(kin)=7053.649 temperature=476.035 | | Etotal =-8809.204 grad(E)=34.291 E(BOND)=2226.935 E(ANGL)=1950.302 | | E(DIHE)=2283.003 E(IMPR)=283.215 E(VDW )=349.587 E(ELEC)=-15946.386 | | E(HARM)=0.000 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=30.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.185 E(kin)=37.578 temperature=2.536 | | Etotal =43.038 grad(E)=0.132 E(BOND)=32.935 E(ANGL)=33.538 | | E(DIHE)=8.797 E(IMPR)=9.449 E(VDW )=55.568 E(ELEC)=57.621 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=6.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1647.417 E(kin)=7065.631 temperature=476.844 | | Etotal =-8713.048 grad(E)=34.403 E(BOND)=2235.072 E(ANGL)=1973.542 | | E(DIHE)=2285.917 E(IMPR)=300.131 E(VDW )=330.172 E(ELEC)=-15880.926 | | E(HARM)=0.000 E(CDIH)=13.030 E(NCS )=0.000 E(NOE )=30.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.757 E(kin)=42.233 temperature=2.850 | | Etotal =126.660 grad(E)=0.205 E(BOND)=41.826 E(ANGL)=43.200 | | E(DIHE)=13.310 E(IMPR)=23.895 E(VDW )=50.338 E(ELEC)=80.677 | | E(HARM)=0.000 E(CDIH)=2.682 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 | ------------------------------------------------------------------------------- NBONDS: found 588561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1817.155 E(kin)=7076.439 temperature=477.573 | | Etotal =-8893.593 grad(E)=34.116 E(BOND)=2184.772 E(ANGL)=1973.854 | | E(DIHE)=2300.160 E(IMPR)=297.098 E(VDW )=293.818 E(ELEC)=-15970.441 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=21.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1800.500 E(kin)=7039.770 temperature=475.099 | | Etotal =-8840.270 grad(E)=34.274 E(BOND)=2218.758 E(ANGL)=1973.389 | | E(DIHE)=2285.558 E(IMPR)=296.525 E(VDW )=303.249 E(ELEC)=-15954.232 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=23.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.375 E(kin)=40.557 temperature=2.737 | | Etotal =41.451 grad(E)=0.244 E(BOND)=33.127 E(ANGL)=29.175 | | E(DIHE)=8.526 E(IMPR)=6.606 E(VDW )=11.815 E(ELEC)=19.332 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=3.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1698.445 E(kin)=7057.011 temperature=476.262 | | Etotal =-8755.455 grad(E)=34.360 E(BOND)=2229.634 E(ANGL)=1973.491 | | E(DIHE)=2285.797 E(IMPR)=298.929 E(VDW )=321.198 E(ELEC)=-15905.361 | | E(HARM)=0.000 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=27.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.163 E(kin)=43.428 temperature=2.931 | | Etotal =121.921 grad(E)=0.227 E(BOND)=39.890 E(ANGL)=39.089 | | E(DIHE)=11.932 E(IMPR)=19.952 E(VDW )=43.553 E(ELEC)=75.219 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1897.860 E(kin)=7101.409 temperature=479.259 | | Etotal =-8999.269 grad(E)=33.826 E(BOND)=2188.277 E(ANGL)=1927.754 | | E(DIHE)=2293.157 E(IMPR)=267.383 E(VDW )=292.397 E(ELEC)=-16003.177 | | E(HARM)=0.000 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=24.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.358 E(kin)=7048.055 temperature=475.658 | | Etotal =-8940.413 grad(E)=34.163 E(BOND)=2205.186 E(ANGL)=1954.298 | | E(DIHE)=2300.669 E(IMPR)=283.687 E(VDW )=317.204 E(ELEC)=-16042.970 | | E(HARM)=0.000 E(CDIH)=11.525 E(NCS )=0.000 E(NOE )=29.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.513 E(kin)=36.031 temperature=2.432 | | Etotal =44.745 grad(E)=0.205 E(BOND)=35.377 E(ANGL)=29.991 | | E(DIHE)=9.684 E(IMPR)=8.758 E(VDW )=11.462 E(ELEC)=38.259 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=5.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1746.923 E(kin)=7054.772 temperature=476.111 | | Etotal =-8801.695 grad(E)=34.311 E(BOND)=2223.522 E(ANGL)=1968.693 | | E(DIHE)=2289.515 E(IMPR)=295.118 E(VDW )=320.199 E(ELEC)=-15939.763 | | E(HARM)=0.000 E(CDIH)=12.574 E(NCS )=0.000 E(NOE )=28.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.496 E(kin)=41.882 temperature=2.827 | | Etotal =134.400 grad(E)=0.238 E(BOND)=40.229 E(ANGL)=37.946 | | E(DIHE)=13.103 E(IMPR)=19.008 E(VDW )=38.190 E(ELEC)=90.332 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=6.004 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.00610 0.01093 0.09127 ang. mom. [amu A/ps] : 66376.23151-121915.28969-115723.58404 kin. ener. [Kcal/mol] : 2.52108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-2226.133 E(kin)=6649.370 temperature=448.751 | | Etotal =-8875.503 grad(E)=33.390 E(BOND)=2147.259 E(ANGL)=1985.585 | | E(DIHE)=2293.157 E(IMPR)=374.336 E(VDW )=292.397 E(ELEC)=-16003.177 | | E(HARM)=0.000 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=24.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2485.900 E(kin)=6705.472 temperature=452.538 | | Etotal =-9191.372 grad(E)=33.426 E(BOND)=2142.808 E(ANGL)=1853.954 | | E(DIHE)=2286.640 E(IMPR)=318.080 E(VDW )=251.185 E(ELEC)=-16083.401 | | E(HARM)=0.000 E(CDIH)=17.637 E(NCS )=0.000 E(NOE )=21.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.142 E(kin)=6702.652 temperature=452.347 | | Etotal =-9051.794 grad(E)=33.477 E(BOND)=2151.269 E(ANGL)=1894.645 | | E(DIHE)=2293.978 E(IMPR)=339.284 E(VDW )=311.245 E(ELEC)=-16084.654 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=29.403 | | 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)=71.058 E(kin)=36.645 temperature=2.473 | | Etotal =80.660 grad(E)=0.188 E(BOND)=33.235 E(ANGL)=35.439 | | E(DIHE)=7.568 E(IMPR)=12.394 E(VDW )=21.481 E(ELEC)=40.415 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=4.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2559.800 E(kin)=6746.748 temperature=455.323 | | Etotal =-9306.548 grad(E)=32.882 E(BOND)=2122.056 E(ANGL)=1857.091 | | E(DIHE)=2270.698 E(IMPR)=304.804 E(VDW )=326.702 E(ELEC)=-16253.482 | | E(HARM)=0.000 E(CDIH)=18.898 E(NCS )=0.000 E(NOE )=46.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2528.010 E(kin)=6676.364 temperature=450.573 | | Etotal =-9204.375 grad(E)=33.217 E(BOND)=2134.798 E(ANGL)=1856.620 | | E(DIHE)=2283.996 E(IMPR)=317.483 E(VDW )=310.726 E(ELEC)=-16147.416 | | E(HARM)=0.000 E(CDIH)=13.537 E(NCS )=0.000 E(NOE )=25.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.298 E(kin)=37.775 temperature=2.549 | | Etotal =41.805 grad(E)=0.322 E(BOND)=30.835 E(ANGL)=27.581 | | E(DIHE)=15.602 E(IMPR)=10.511 E(VDW )=35.293 E(ELEC)=49.168 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=7.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2438.576 E(kin)=6689.508 temperature=451.460 | | Etotal =-9128.084 grad(E)=33.347 E(BOND)=2143.033 E(ANGL)=1875.633 | | E(DIHE)=2288.987 E(IMPR)=328.384 E(VDW )=310.986 E(ELEC)=-16116.035 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=27.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.012 E(kin)=39.467 temperature=2.664 | | Etotal =99.735 grad(E)=0.294 E(BOND)=33.098 E(ANGL)=37.010 | | E(DIHE)=13.238 E(IMPR)=15.838 E(VDW )=29.216 E(ELEC)=54.866 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=6.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2582.050 E(kin)=6627.256 temperature=447.259 | | Etotal =-9209.305 grad(E)=32.783 E(BOND)=2161.146 E(ANGL)=1821.414 | | E(DIHE)=2256.990 E(IMPR)=312.951 E(VDW )=424.496 E(ELEC)=-16231.455 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=33.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2584.174 E(kin)=6667.763 temperature=449.993 | | Etotal =-9251.937 grad(E)=33.140 E(BOND)=2125.654 E(ANGL)=1852.716 | | E(DIHE)=2264.503 E(IMPR)=305.701 E(VDW )=347.539 E(ELEC)=-16193.169 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=31.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.719 E(kin)=47.659 temperature=3.216 | | Etotal =49.721 grad(E)=0.339 E(BOND)=33.846 E(ANGL)=32.513 | | E(DIHE)=8.008 E(IMPR)=3.888 E(VDW )=39.425 E(ELEC)=48.332 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2487.109 E(kin)=6682.260 temperature=450.971 | | Etotal =-9169.368 grad(E)=33.278 E(BOND)=2137.240 E(ANGL)=1867.994 | | E(DIHE)=2280.826 E(IMPR)=320.823 E(VDW )=323.170 E(ELEC)=-16141.747 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=28.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.155 E(kin)=43.596 temperature=2.942 | | Etotal =104.232 grad(E)=0.325 E(BOND)=34.341 E(ANGL)=37.179 | | E(DIHE)=16.475 E(IMPR)=16.930 E(VDW )=37.203 E(ELEC)=64.091 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=6.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2588.900 E(kin)=6748.300 temperature=455.428 | | Etotal =-9337.200 grad(E)=32.818 E(BOND)=2087.740 E(ANGL)=1839.531 | | E(DIHE)=2295.090 E(IMPR)=292.348 E(VDW )=309.521 E(ELEC)=-16208.764 | | E(HARM)=0.000 E(CDIH)=20.469 E(NCS )=0.000 E(NOE )=26.866 | | 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)=-2522.664 E(kin)=6671.493 temperature=450.245 | | Etotal =-9194.157 grad(E)=33.235 E(BOND)=2145.306 E(ANGL)=1851.362 | | E(DIHE)=2287.797 E(IMPR)=316.472 E(VDW )=321.251 E(ELEC)=-16159.937 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=29.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.614 E(kin)=54.247 temperature=3.661 | | Etotal =71.145 grad(E)=0.283 E(BOND)=42.878 E(ANGL)=27.732 | | E(DIHE)=9.334 E(IMPR)=10.751 E(VDW )=62.409 E(ELEC)=48.340 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=3.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2495.998 E(kin)=6679.568 temperature=450.789 | | Etotal =-9175.566 grad(E)=33.267 E(BOND)=2139.257 E(ANGL)=1863.836 | | E(DIHE)=2282.569 E(IMPR)=319.735 E(VDW )=322.690 E(ELEC)=-16146.294 | | E(HARM)=0.000 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=29.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.571 E(kin)=46.721 temperature=3.153 | | Etotal =97.615 grad(E)=0.316 E(BOND)=36.828 E(ANGL)=35.788 | | E(DIHE)=15.312 E(IMPR)=15.729 E(VDW )=44.861 E(ELEC)=61.049 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=5.692 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.02474 -0.02587 -0.06017 ang. mom. [amu A/ps] :-185846.07271 -9833.07099 177566.18527 kin. ener. [Kcal/mol] : 1.45609 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-2785.220 E(kin)=6418.895 temperature=433.197 | | Etotal =-9204.115 grad(E)=32.539 E(BOND)=2050.884 E(ANGL)=1892.532 | | E(DIHE)=2295.090 E(IMPR)=409.287 E(VDW )=309.521 E(ELEC)=-16208.764 | | E(HARM)=0.000 E(CDIH)=20.469 E(NCS )=0.000 E(NOE )=26.866 | | 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 590712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3109.400 E(kin)=6297.046 temperature=424.974 | | Etotal =-9406.446 grad(E)=32.703 E(BOND)=2087.207 E(ANGL)=1769.107 | | E(DIHE)=2261.242 E(IMPR)=317.513 E(VDW )=300.878 E(ELEC)=-16172.813 | | E(HARM)=0.000 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=18.026 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3006.550 E(kin)=6335.761 temperature=427.587 | | Etotal =-9342.311 grad(E)=32.713 E(BOND)=2111.515 E(ANGL)=1788.899 | | E(DIHE)=2281.647 E(IMPR)=360.646 E(VDW )=356.826 E(ELEC)=-16277.741 | | E(HARM)=0.000 E(CDIH)=12.175 E(NCS )=0.000 E(NOE )=23.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.982 E(kin)=48.021 temperature=3.241 | | Etotal =87.263 grad(E)=0.259 E(BOND)=37.194 E(ANGL)=40.353 | | E(DIHE)=11.407 E(IMPR)=21.058 E(VDW )=30.205 E(ELEC)=51.887 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=4.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3220.880 E(kin)=6329.063 temperature=427.135 | | Etotal =-9549.943 grad(E)=32.607 E(BOND)=2076.072 E(ANGL)=1728.618 | | E(DIHE)=2286.070 E(IMPR)=331.134 E(VDW )=295.154 E(ELEC)=-16319.242 | | E(HARM)=0.000 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=38.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3138.905 E(kin)=6313.064 temperature=426.055 | | Etotal =-9451.969 grad(E)=32.474 E(BOND)=2089.165 E(ANGL)=1742.321 | | E(DIHE)=2275.801 E(IMPR)=323.570 E(VDW )=310.380 E(ELEC)=-16232.526 | | E(HARM)=0.000 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=28.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.455 E(kin)=37.084 temperature=2.503 | | Etotal =60.050 grad(E)=0.280 E(BOND)=32.063 E(ANGL)=23.508 | | E(DIHE)=8.433 E(IMPR)=5.657 E(VDW )=18.155 E(ELEC)=44.995 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3072.727 E(kin)=6324.412 temperature=426.821 | | Etotal =-9397.140 grad(E)=32.594 E(BOND)=2100.340 E(ANGL)=1765.610 | | E(DIHE)=2278.724 E(IMPR)=342.108 E(VDW )=333.603 E(ELEC)=-16255.133 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=25.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.532 E(kin)=44.378 temperature=2.995 | | Etotal =92.826 grad(E)=0.295 E(BOND)=36.477 E(ANGL)=40.409 | | E(DIHE)=10.448 E(IMPR)=24.112 E(VDW )=34.063 E(ELEC)=53.568 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3223.059 E(kin)=6285.892 temperature=424.221 | | Etotal =-9508.952 grad(E)=32.322 E(BOND)=2110.853 E(ANGL)=1766.603 | | E(DIHE)=2267.770 E(IMPR)=325.885 E(VDW )=339.348 E(ELEC)=-16365.164 | | E(HARM)=0.000 E(CDIH)=11.076 E(NCS )=0.000 E(NOE )=34.677 | | 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)=-3235.395 E(kin)=6294.887 temperature=424.828 | | Etotal =-9530.282 grad(E)=32.360 E(BOND)=2080.253 E(ANGL)=1760.562 | | E(DIHE)=2267.741 E(IMPR)=337.536 E(VDW )=335.277 E(ELEC)=-16354.185 | | E(HARM)=0.000 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=32.703 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.771 E(kin)=42.490 temperature=2.868 | | Etotal =46.272 grad(E)=0.246 E(BOND)=29.038 E(ANGL)=38.173 | | E(DIHE)=9.776 E(IMPR)=15.643 E(VDW )=18.597 E(ELEC)=19.607 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=3.981 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3126.950 E(kin)=6314.571 temperature=426.157 | | Etotal =-9441.520 grad(E)=32.516 E(BOND)=2093.644 E(ANGL)=1763.927 | | E(DIHE)=2275.063 E(IMPR)=340.584 E(VDW )=334.161 E(ELEC)=-16288.151 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=28.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.165 E(kin)=45.918 temperature=3.099 | | Etotal =101.968 grad(E)=0.300 E(BOND)=35.465 E(ANGL)=39.749 | | E(DIHE)=11.464 E(IMPR)=21.767 E(VDW )=29.823 E(ELEC)=64.972 | | E(HARM)=0.000 E(CDIH)=3.103 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 587987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3223.990 E(kin)=6304.344 temperature=425.466 | | Etotal =-9528.334 grad(E)=32.103 E(BOND)=2076.588 E(ANGL)=1769.376 | | E(DIHE)=2272.814 E(IMPR)=312.151 E(VDW )=319.251 E(ELEC)=-16315.640 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=29.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3260.086 E(kin)=6297.601 temperature=425.011 | | Etotal =-9557.687 grad(E)=32.352 E(BOND)=2077.661 E(ANGL)=1751.394 | | E(DIHE)=2276.785 E(IMPR)=327.864 E(VDW )=342.403 E(ELEC)=-16380.061 | | E(HARM)=0.000 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=34.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.668 E(kin)=38.797 temperature=2.618 | | Etotal =42.802 grad(E)=0.258 E(BOND)=23.591 E(ANGL)=29.572 | | E(DIHE)=14.228 E(IMPR)=12.564 E(VDW )=10.560 E(ELEC)=30.087 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=3.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3160.234 E(kin)=6310.328 temperature=425.870 | | Etotal =-9470.562 grad(E)=32.475 E(BOND)=2089.649 E(ANGL)=1760.794 | | E(DIHE)=2275.493 E(IMPR)=337.404 E(VDW )=336.221 E(ELEC)=-16311.128 | | E(HARM)=0.000 E(CDIH)=11.160 E(NCS )=0.000 E(NOE )=29.845 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.266 E(kin)=44.851 temperature=3.027 | | Etotal =103.857 grad(E)=0.299 E(BOND)=33.621 E(ANGL)=37.856 | | E(DIHE)=12.237 E(IMPR)=20.619 E(VDW )=26.602 E(ELEC)=70.543 | | E(HARM)=0.000 E(CDIH)=3.397 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.01046 0.02367 -0.05370 ang. mom. [amu A/ps] : -60034.78749 310944.23923 -76277.33477 kin. ener. [Kcal/mol] : 1.05553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-3381.674 E(kin)=6002.531 temperature=405.098 | | Etotal =-9384.204 grad(E)=31.894 E(BOND)=2041.091 E(ANGL)=1824.143 | | E(DIHE)=2272.814 E(IMPR)=437.012 E(VDW )=319.251 E(ELEC)=-16315.640 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=29.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3923.215 E(kin)=5933.700 temperature=400.452 | | Etotal =-9856.915 grad(E)=31.309 E(BOND)=2034.507 E(ANGL)=1702.660 | | E(DIHE)=2262.594 E(IMPR)=312.473 E(VDW )=382.839 E(ELEC)=-16585.058 | | E(HARM)=0.000 E(CDIH)=7.010 E(NCS )=0.000 E(NOE )=26.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3715.553 E(kin)=5992.230 temperature=404.403 | | Etotal =-9707.783 grad(E)=31.560 E(BOND)=2007.631 E(ANGL)=1714.381 | | E(DIHE)=2271.997 E(IMPR)=353.723 E(VDW )=340.877 E(ELEC)=-16442.000 | | E(HARM)=0.000 E(CDIH)=11.292 E(NCS )=0.000 E(NOE )=34.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.813 E(kin)=43.723 temperature=2.951 | | Etotal =145.373 grad(E)=0.304 E(BOND)=35.268 E(ANGL)=41.102 | | E(DIHE)=15.308 E(IMPR)=27.841 E(VDW )=19.162 E(ELEC)=84.085 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4173.440 E(kin)=5909.633 temperature=398.828 | | Etotal =-10083.073 grad(E)=31.098 E(BOND)=1949.337 E(ANGL)=1633.821 | | E(DIHE)=2281.640 E(IMPR)=308.779 E(VDW )=446.434 E(ELEC)=-16760.125 | | E(HARM)=0.000 E(CDIH)=17.424 E(NCS )=0.000 E(NOE )=39.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4067.805 E(kin)=5957.182 temperature=402.037 | | Etotal =-10024.988 grad(E)=31.072 E(BOND)=1962.042 E(ANGL)=1661.077 | | E(DIHE)=2271.660 E(IMPR)=324.288 E(VDW )=394.854 E(ELEC)=-16684.384 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=33.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.904 E(kin)=35.005 temperature=2.362 | | Etotal =70.271 grad(E)=0.211 E(BOND)=30.383 E(ANGL)=34.696 | | E(DIHE)=6.721 E(IMPR)=18.678 E(VDW )=18.358 E(ELEC)=58.058 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3891.679 E(kin)=5974.706 temperature=403.220 | | Etotal =-9866.386 grad(E)=31.316 E(BOND)=1984.837 E(ANGL)=1687.729 | | E(DIHE)=2271.829 E(IMPR)=339.006 E(VDW )=367.865 E(ELEC)=-16563.192 | | E(HARM)=0.000 E(CDIH)=11.411 E(NCS )=0.000 E(NOE )=34.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=219.090 E(kin)=43.308 temperature=2.923 | | Etotal =195.424 grad(E)=0.358 E(BOND)=40.038 E(ANGL)=46.443 | | E(DIHE)=11.823 E(IMPR)=27.904 E(VDW )=32.871 E(ELEC)=141.096 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4142.257 E(kin)=5908.040 temperature=398.721 | | Etotal =-10050.296 grad(E)=31.292 E(BOND)=1985.085 E(ANGL)=1652.519 | | E(DIHE)=2268.599 E(IMPR)=319.860 E(VDW )=494.116 E(ELEC)=-16809.511 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=29.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4132.425 E(kin)=5923.601 temperature=399.771 | | Etotal =-10056.026 grad(E)=31.006 E(BOND)=1964.972 E(ANGL)=1635.272 | | E(DIHE)=2275.716 E(IMPR)=329.991 E(VDW )=449.649 E(ELEC)=-16755.189 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=31.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.281 E(kin)=30.218 temperature=2.039 | | Etotal =29.900 grad(E)=0.204 E(BOND)=33.547 E(ANGL)=26.239 | | E(DIHE)=9.876 E(IMPR)=11.691 E(VDW )=32.468 E(ELEC)=47.200 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3971.928 E(kin)=5957.671 temperature=402.070 | | Etotal =-9929.599 grad(E)=31.213 E(BOND)=1978.215 E(ANGL)=1670.243 | | E(DIHE)=2273.125 E(IMPR)=336.001 E(VDW )=395.126 E(ELEC)=-16627.191 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=33.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.032 E(kin)=46.208 temperature=3.118 | | Etotal =183.712 grad(E)=0.347 E(BOND)=39.135 E(ANGL)=47.738 | | E(DIHE)=11.360 E(IMPR)=24.139 E(VDW )=50.577 E(ELEC)=149.018 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=5.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4194.295 E(kin)=5933.207 temperature=400.419 | | Etotal =-10127.502 grad(E)=31.247 E(BOND)=1997.019 E(ANGL)=1634.207 | | E(DIHE)=2259.370 E(IMPR)=348.300 E(VDW )=447.313 E(ELEC)=-16854.375 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=28.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4211.377 E(kin)=5934.101 temperature=400.480 | | Etotal =-10145.477 grad(E)=30.921 E(BOND)=1967.718 E(ANGL)=1640.417 | | E(DIHE)=2265.368 E(IMPR)=345.119 E(VDW )=476.198 E(ELEC)=-16877.437 | | E(HARM)=0.000 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=27.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.991 E(kin)=35.935 temperature=2.425 | | Etotal =40.198 grad(E)=0.207 E(BOND)=22.904 E(ANGL)=41.297 | | E(DIHE)=8.678 E(IMPR)=18.872 E(VDW )=10.729 E(ELEC)=36.699 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=4.127 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4031.790 E(kin)=5951.779 temperature=401.673 | | Etotal =-9983.568 grad(E)=31.140 E(BOND)=1975.591 E(ANGL)=1662.787 | | E(DIHE)=2271.185 E(IMPR)=338.280 E(VDW )=415.394 E(ELEC)=-16689.752 | | E(HARM)=0.000 E(CDIH)=11.169 E(NCS )=0.000 E(NOE )=31.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.560 E(kin)=45.038 temperature=3.039 | | Etotal =185.620 grad(E)=0.342 E(BOND)=36.062 E(ANGL)=47.983 | | E(DIHE)=11.265 E(IMPR)=23.273 E(VDW )=56.389 E(ELEC)=169.509 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=5.720 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.06514 0.02386 0.03316 ang. mom. [amu A/ps] : -10102.82199 28193.32966 -62214.92577 kin. ener. [Kcal/mol] : 1.75591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-4347.899 E(kin)=5625.169 temperature=379.630 | | Etotal =-9973.068 grad(E)=31.111 E(BOND)=1961.956 E(ANGL)=1684.384 | | E(DIHE)=2259.370 E(IMPR)=487.621 E(VDW )=447.313 E(ELEC)=-16854.375 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=28.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4896.340 E(kin)=5596.992 temperature=377.729 | | Etotal =-10493.332 grad(E)=29.972 E(BOND)=1873.560 E(ANGL)=1528.771 | | E(DIHE)=2256.628 E(IMPR)=365.931 E(VDW )=457.143 E(ELEC)=-17021.663 | | E(HARM)=0.000 E(CDIH)=13.600 E(NCS )=0.000 E(NOE )=32.698 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4691.683 E(kin)=5622.589 temperature=379.456 | | Etotal =-10314.273 grad(E)=30.407 E(BOND)=1896.118 E(ANGL)=1591.530 | | E(DIHE)=2256.922 E(IMPR)=373.325 E(VDW )=454.239 E(ELEC)=-16929.628 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=32.541 | | 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)=161.354 E(kin)=47.262 temperature=3.190 | | Etotal =136.263 grad(E)=0.300 E(BOND)=40.129 E(ANGL)=57.976 | | E(DIHE)=7.454 E(IMPR)=27.274 E(VDW )=18.540 E(ELEC)=40.233 | | E(HARM)=0.000 E(CDIH)=2.628 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 597083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5072.513 E(kin)=5583.733 temperature=376.834 | | Etotal =-10656.246 grad(E)=29.795 E(BOND)=1852.102 E(ANGL)=1496.692 | | E(DIHE)=2279.026 E(IMPR)=333.430 E(VDW )=445.550 E(ELEC)=-17101.064 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=26.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4992.914 E(kin)=5577.894 temperature=376.440 | | Etotal =-10570.808 grad(E)=29.993 E(BOND)=1852.590 E(ANGL)=1554.296 | | E(DIHE)=2265.291 E(IMPR)=346.476 E(VDW )=484.757 E(ELEC)=-17116.375 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=31.507 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.277 E(kin)=30.381 temperature=2.050 | | Etotal =67.299 grad(E)=0.178 E(BOND)=32.597 E(ANGL)=34.635 | | E(DIHE)=7.222 E(IMPR)=11.166 E(VDW )=38.036 E(ELEC)=38.495 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.086 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4842.299 E(kin)=5600.241 temperature=377.948 | | Etotal =-10442.540 grad(E)=30.200 E(BOND)=1874.354 E(ANGL)=1572.913 | | E(DIHE)=2261.106 E(IMPR)=359.901 E(VDW )=469.498 E(ELEC)=-17023.002 | | E(HARM)=0.000 E(CDIH)=10.666 E(NCS )=0.000 E(NOE )=32.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.341 E(kin)=45.583 temperature=3.076 | | Etotal =167.335 grad(E)=0.322 E(BOND)=42.545 E(ANGL)=51.254 | | E(DIHE)=8.448 E(IMPR)=24.789 E(VDW )=33.587 E(ELEC)=101.335 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5065.071 E(kin)=5626.353 temperature=379.710 | | Etotal =-10691.424 grad(E)=29.507 E(BOND)=1837.759 E(ANGL)=1536.878 | | E(DIHE)=2266.908 E(IMPR)=354.285 E(VDW )=552.253 E(ELEC)=-17272.412 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5071.301 E(kin)=5556.636 temperature=375.005 | | Etotal =-10627.937 grad(E)=29.838 E(BOND)=1837.273 E(ANGL)=1549.540 | | E(DIHE)=2280.286 E(IMPR)=337.339 E(VDW )=516.526 E(ELEC)=-17189.535 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=28.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.598 E(kin)=33.753 temperature=2.278 | | Etotal =36.309 grad(E)=0.133 E(BOND)=32.833 E(ANGL)=34.662 | | E(DIHE)=5.097 E(IMPR)=14.717 E(VDW )=56.785 E(ELEC)=62.134 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=2.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4918.633 E(kin)=5585.706 temperature=376.967 | | Etotal =-10504.339 grad(E)=30.080 E(BOND)=1861.994 E(ANGL)=1565.122 | | E(DIHE)=2267.499 E(IMPR)=352.380 E(VDW )=485.174 E(ELEC)=-17078.513 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=30.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.287 E(kin)=46.771 temperature=3.156 | | Etotal =163.539 grad(E)=0.323 E(BOND)=43.262 E(ANGL)=47.678 | | E(DIHE)=11.747 E(IMPR)=24.392 E(VDW )=48.149 E(ELEC)=119.565 | | E(HARM)=0.000 E(CDIH)=2.838 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 600068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5045.847 E(kin)=5617.104 temperature=379.086 | | Etotal =-10662.951 grad(E)=30.112 E(BOND)=1899.719 E(ANGL)=1536.542 | | E(DIHE)=2261.400 E(IMPR)=339.114 E(VDW )=517.892 E(ELEC)=-17263.488 | | E(HARM)=0.000 E(CDIH)=8.714 E(NCS )=0.000 E(NOE )=37.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5079.509 E(kin)=5555.685 temperature=374.941 | | Etotal =-10635.194 grad(E)=29.810 E(BOND)=1842.522 E(ANGL)=1552.188 | | E(DIHE)=2262.982 E(IMPR)=339.241 E(VDW )=540.308 E(ELEC)=-17214.507 | | E(HARM)=0.000 E(CDIH)=10.747 E(NCS )=0.000 E(NOE )=31.326 | | 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)=17.125 E(kin)=40.713 temperature=2.748 | | Etotal =41.385 grad(E)=0.259 E(BOND)=31.655 E(ANGL)=30.904 | | E(DIHE)=7.456 E(IMPR)=11.211 E(VDW )=14.989 E(ELEC)=29.954 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=3.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4958.852 E(kin)=5578.201 temperature=376.461 | | Etotal =-10537.053 grad(E)=30.012 E(BOND)=1857.126 E(ANGL)=1561.889 | | E(DIHE)=2266.370 E(IMPR)=349.096 E(VDW )=498.957 E(ELEC)=-17112.511 | | E(HARM)=0.000 E(CDIH)=11.087 E(NCS )=0.000 E(NOE )=30.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.711 E(kin)=47.159 temperature=3.183 | | Etotal =153.940 grad(E)=0.330 E(BOND)=41.537 E(ANGL)=44.442 | | E(DIHE)=11.010 E(IMPR)=22.584 E(VDW )=48.630 E(ELEC)=120.058 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.03652 -0.07300 0.00617 ang. mom. [amu A/ps] :-263336.94600 251284.83603 15689.82991 kin. ener. [Kcal/mol] : 1.99032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-5348.416 E(kin)=5169.714 temperature=348.893 | | Etotal =-10518.130 grad(E)=30.025 E(BOND)=1864.130 E(ANGL)=1581.307 | | E(DIHE)=2261.400 E(IMPR)=474.760 E(VDW )=517.892 E(ELEC)=-17263.488 | | E(HARM)=0.000 E(CDIH)=8.714 E(NCS )=0.000 E(NOE )=37.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5813.562 E(kin)=5195.444 temperature=350.629 | | Etotal =-11009.006 grad(E)=29.147 E(BOND)=1778.551 E(ANGL)=1483.059 | | E(DIHE)=2260.056 E(IMPR)=324.226 E(VDW )=525.371 E(ELEC)=-17423.802 | | E(HARM)=0.000 E(CDIH)=13.555 E(NCS )=0.000 E(NOE )=29.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5637.734 E(kin)=5243.367 temperature=353.863 | | Etotal =-10881.101 grad(E)=29.284 E(BOND)=1784.790 E(ANGL)=1491.609 | | E(DIHE)=2264.902 E(IMPR)=357.193 E(VDW )=485.901 E(ELEC)=-17309.563 | | E(HARM)=0.000 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=33.912 | | 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)=153.623 E(kin)=40.660 temperature=2.744 | | Etotal =133.573 grad(E)=0.315 E(BOND)=46.617 E(ANGL)=32.769 | | E(DIHE)=6.549 E(IMPR)=39.769 E(VDW )=22.326 E(ELEC)=69.902 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=4.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5898.145 E(kin)=5183.403 temperature=349.817 | | Etotal =-11081.548 grad(E)=28.870 E(BOND)=1813.760 E(ANGL)=1414.723 | | E(DIHE)=2273.696 E(IMPR)=327.163 E(VDW )=562.541 E(ELEC)=-17512.424 | | E(HARM)=0.000 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=25.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5871.761 E(kin)=5196.024 temperature=350.668 | | Etotal =-11067.785 grad(E)=28.982 E(BOND)=1761.633 E(ANGL)=1459.161 | | E(DIHE)=2279.064 E(IMPR)=329.192 E(VDW )=553.752 E(ELEC)=-17493.458 | | E(HARM)=0.000 E(CDIH)=11.384 E(NCS )=0.000 E(NOE )=31.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.028 E(kin)=36.787 temperature=2.483 | | Etotal =43.638 grad(E)=0.262 E(BOND)=49.700 E(ANGL)=30.546 | | E(DIHE)=8.456 E(IMPR)=10.200 E(VDW )=22.928 E(ELEC)=59.306 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=5.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5754.748 E(kin)=5219.695 temperature=352.266 | | Etotal =-10974.443 grad(E)=29.133 E(BOND)=1773.212 E(ANGL)=1475.385 | | E(DIHE)=2271.983 E(IMPR)=343.192 E(VDW )=519.826 E(ELEC)=-17401.510 | | E(HARM)=0.000 E(CDIH)=10.769 E(NCS )=0.000 E(NOE )=32.700 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.261 E(kin)=45.427 temperature=3.066 | | Etotal =136.330 grad(E)=0.327 E(BOND)=49.555 E(ANGL)=35.590 | | E(DIHE)=10.360 E(IMPR)=32.231 E(VDW )=40.780 E(ELEC)=112.499 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5911.871 E(kin)=5221.386 temperature=352.380 | | Etotal =-11133.256 grad(E)=28.436 E(BOND)=1805.141 E(ANGL)=1403.588 | | E(DIHE)=2269.988 E(IMPR)=341.071 E(VDW )=462.017 E(ELEC)=-17452.230 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=30.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5922.035 E(kin)=5188.072 temperature=350.132 | | Etotal =-11110.107 grad(E)=28.876 E(BOND)=1767.550 E(ANGL)=1441.614 | | E(DIHE)=2266.562 E(IMPR)=328.377 E(VDW )=579.151 E(ELEC)=-17533.713 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=30.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.224 E(kin)=36.701 temperature=2.477 | | Etotal =39.446 grad(E)=0.341 E(BOND)=39.183 E(ANGL)=30.325 | | E(DIHE)=7.835 E(IMPR)=9.972 E(VDW )=57.598 E(ELEC)=63.335 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=4.444 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5810.510 E(kin)=5209.154 temperature=351.554 | | Etotal =-11019.664 grad(E)=29.047 E(BOND)=1771.325 E(ANGL)=1464.128 | | E(DIHE)=2270.176 E(IMPR)=338.254 E(VDW )=539.601 E(ELEC)=-17445.578 | | E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=32.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.800 E(kin)=45.244 temperature=3.053 | | Etotal =130.381 grad(E)=0.353 E(BOND)=46.433 E(ANGL)=37.475 | | E(DIHE)=9.927 E(IMPR)=27.829 E(VDW )=54.741 E(ELEC)=116.869 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6010.482 E(kin)=5197.806 temperature=350.789 | | Etotal =-11208.288 grad(E)=28.600 E(BOND)=1765.646 E(ANGL)=1394.087 | | E(DIHE)=2287.499 E(IMPR)=349.067 E(VDW )=530.840 E(ELEC)=-17589.352 | | E(HARM)=0.000 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=41.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5952.810 E(kin)=5198.494 temperature=350.835 | | Etotal =-11151.304 grad(E)=28.805 E(BOND)=1749.620 E(ANGL)=1443.261 | | E(DIHE)=2271.649 E(IMPR)=337.355 E(VDW )=502.050 E(ELEC)=-17501.112 | | E(HARM)=0.000 E(CDIH)=10.091 E(NCS )=0.000 E(NOE )=35.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.626 E(kin)=27.203 temperature=1.836 | | Etotal =48.586 grad(E)=0.251 E(BOND)=44.213 E(ANGL)=26.366 | | E(DIHE)=13.376 E(IMPR)=14.041 E(VDW )=17.924 E(ELEC)=63.834 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5846.085 E(kin)=5206.489 temperature=351.375 | | Etotal =-11052.574 grad(E)=28.987 E(BOND)=1765.899 E(ANGL)=1458.911 | | E(DIHE)=2270.544 E(IMPR)=338.029 E(VDW )=530.214 E(ELEC)=-17459.462 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=33.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.022 E(kin)=41.732 temperature=2.816 | | Etotal =128.797 grad(E)=0.347 E(BOND)=46.841 E(ANGL)=36.176 | | E(DIHE)=10.911 E(IMPR)=25.106 E(VDW )=50.913 E(ELEC)=108.815 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.03228 -0.01439 0.01215 ang. mom. [amu A/ps] : 106453.64169-144080.51843 -74652.31284 kin. ener. [Kcal/mol] : 0.41475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-6205.031 E(kin)=4850.751 temperature=327.367 | | Etotal =-11055.782 grad(E)=28.665 E(BOND)=1736.992 E(ANGL)=1435.621 | | E(DIHE)=2287.499 E(IMPR)=488.694 E(VDW )=530.840 E(ELEC)=-17589.352 | | E(HARM)=0.000 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=41.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6704.492 E(kin)=4804.646 temperature=324.255 | | Etotal =-11509.139 grad(E)=27.628 E(BOND)=1687.840 E(ANGL)=1382.514 | | E(DIHE)=2282.179 E(IMPR)=320.848 E(VDW )=614.307 E(ELEC)=-17840.362 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=32.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6510.489 E(kin)=4875.163 temperature=329.014 | | Etotal =-11385.653 grad(E)=28.129 E(BOND)=1681.447 E(ANGL)=1421.621 | | E(DIHE)=2275.949 E(IMPR)=350.467 E(VDW )=553.885 E(ELEC)=-17709.586 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=30.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.973 E(kin)=38.291 temperature=2.584 | | Etotal =133.771 grad(E)=0.265 E(BOND)=44.901 E(ANGL)=33.664 | | E(DIHE)=6.951 E(IMPR)=39.274 E(VDW )=24.195 E(ELEC)=89.124 | | E(HARM)=0.000 E(CDIH)=2.397 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 611144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6864.616 E(kin)=4774.840 temperature=322.244 | | Etotal =-11639.456 grad(E)=27.986 E(BOND)=1719.261 E(ANGL)=1382.846 | | E(DIHE)=2258.672 E(IMPR)=331.947 E(VDW )=662.219 E(ELEC)=-18032.048 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=31.722 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6760.183 E(kin)=4835.842 temperature=326.360 | | Etotal =-11596.025 grad(E)=27.793 E(BOND)=1667.918 E(ANGL)=1395.176 | | E(DIHE)=2271.637 E(IMPR)=322.062 E(VDW )=672.200 E(ELEC)=-17965.842 | | E(HARM)=0.000 E(CDIH)=11.517 E(NCS )=0.000 E(NOE )=29.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.896 E(kin)=41.512 temperature=2.802 | | Etotal =80.238 grad(E)=0.310 E(BOND)=47.500 E(ANGL)=33.245 | | E(DIHE)=6.460 E(IMPR)=15.756 E(VDW )=31.855 E(ELEC)=70.417 | | E(HARM)=0.000 E(CDIH)=3.936 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 100 steps ----------------------------- | E(kin)+E(total)=-6635.336 E(kin)=4855.503 temperature=327.687 | | Etotal =-11490.839 grad(E)=27.961 E(BOND)=1674.683 E(ANGL)=1408.398 | | E(DIHE)=2273.793 E(IMPR)=336.264 E(VDW )=613.043 E(ELEC)=-17837.714 | | E(HARM)=0.000 E(CDIH)=10.557 E(NCS )=0.000 E(NOE )=30.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.431 E(kin)=44.512 temperature=3.004 | | Etotal =152.416 grad(E)=0.334 E(BOND)=46.712 E(ANGL)=35.974 | | E(DIHE)=7.048 E(IMPR)=33.122 E(VDW )=65.572 E(ELEC)=151.220 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=3.200 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6916.456 E(kin)=4848.778 temperature=327.233 | | Etotal =-11765.234 grad(E)=27.552 E(BOND)=1708.402 E(ANGL)=1344.222 | | E(DIHE)=2248.708 E(IMPR)=301.595 E(VDW )=727.422 E(ELEC)=-18140.710 | | E(HARM)=0.000 E(CDIH)=9.626 E(NCS )=0.000 E(NOE )=35.500 | | 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)=-6911.419 E(kin)=4823.998 temperature=325.561 | | Etotal =-11735.417 grad(E)=27.568 E(BOND)=1647.223 E(ANGL)=1372.982 | | E(DIHE)=2261.671 E(IMPR)=295.138 E(VDW )=660.374 E(ELEC)=-18013.829 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=30.182 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.441 E(kin)=26.830 temperature=1.811 | | Etotal =27.771 grad(E)=0.188 E(BOND)=35.810 E(ANGL)=19.386 | | E(DIHE)=4.550 E(IMPR)=8.294 E(VDW )=31.298 E(ELEC)=53.182 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=7.037 | | 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)=-6727.364 E(kin)=4845.001 temperature=326.979 | | Etotal =-11572.365 grad(E)=27.830 E(BOND)=1665.530 E(ANGL)=1396.593 | | E(DIHE)=2269.752 E(IMPR)=322.556 E(VDW )=628.820 E(ELEC)=-17896.419 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=30.152 | | 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 150 steps ----------------------- | E(kin)+E(total)=192.727 E(kin)=42.206 temperature=2.848 | | Etotal =170.403 grad(E)=0.347 E(BOND)=45.273 E(ANGL)=35.591 | | E(DIHE)=8.524 E(IMPR)=33.618 E(VDW )=60.752 E(ELEC)=151.922 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=4.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6949.937 E(kin)=4823.462 temperature=325.525 | | Etotal =-11773.399 grad(E)=27.610 E(BOND)=1692.258 E(ANGL)=1361.997 | | E(DIHE)=2262.467 E(IMPR)=300.383 E(VDW )=710.190 E(ELEC)=-18150.130 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=42.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6946.500 E(kin)=4819.066 temperature=325.228 | | Etotal =-11765.566 grad(E)=27.522 E(BOND)=1642.108 E(ANGL)=1358.851 | | E(DIHE)=2265.878 E(IMPR)=313.238 E(VDW )=696.359 E(ELEC)=-18088.108 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=37.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.274 E(kin)=23.214 temperature=1.567 | | Etotal =24.533 grad(E)=0.113 E(BOND)=39.810 E(ANGL)=17.826 | | E(DIHE)=9.248 E(IMPR)=11.318 E(VDW )=20.977 E(ELEC)=34.983 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=6.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6782.148 E(kin)=4838.518 temperature=326.541 | | Etotal =-11620.665 grad(E)=27.753 E(BOND)=1659.674 E(ANGL)=1387.157 | | E(DIHE)=2268.784 E(IMPR)=320.226 E(VDW )=645.705 E(ELEC)=-17944.341 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=32.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.126 E(kin)=39.961 temperature=2.697 | | Etotal =170.080 grad(E)=0.334 E(BOND)=45.125 E(ANGL)=36.008 | | E(DIHE)=8.871 E(IMPR)=29.932 E(VDW )=61.101 E(ELEC)=156.544 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.00648 -0.02406 0.01751 ang. mom. [amu A/ps] : -7563.26008 20246.59960 15514.19642 kin. ener. [Kcal/mol] : 0.27548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-7246.355 E(kin)=4392.450 temperature=296.437 | | Etotal =-11638.804 grad(E)=27.812 E(BOND)=1667.167 E(ANGL)=1404.572 | | E(DIHE)=2262.467 E(IMPR)=417.492 E(VDW )=710.190 E(ELEC)=-18150.130 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=42.455 | | 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 617995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7601.194 E(kin)=4546.908 temperature=306.861 | | Etotal =-12148.102 grad(E)=26.762 E(BOND)=1596.719 E(ANGL)=1306.843 | | E(DIHE)=2277.961 E(IMPR)=286.153 E(VDW )=617.475 E(ELEC)=-18273.152 | | E(HARM)=0.000 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=30.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7453.545 E(kin)=4491.444 temperature=303.118 | | Etotal =-11944.989 grad(E)=27.248 E(BOND)=1612.722 E(ANGL)=1338.361 | | E(DIHE)=2266.097 E(IMPR)=310.553 E(VDW )=619.275 E(ELEC)=-18140.320 | | E(HARM)=0.000 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=36.703 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.498 E(kin)=32.810 temperature=2.214 | | Etotal =109.514 grad(E)=0.191 E(BOND)=30.606 E(ANGL)=21.167 | | E(DIHE)=6.491 E(IMPR)=31.335 E(VDW )=42.573 E(ELEC)=50.689 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=4.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7773.394 E(kin)=4474.675 temperature=301.986 | | Etotal =-12248.068 grad(E)=26.768 E(BOND)=1574.763 E(ANGL)=1311.558 | | E(DIHE)=2257.067 E(IMPR)=307.216 E(VDW )=770.316 E(ELEC)=-18517.813 | | E(HARM)=0.000 E(CDIH)=13.857 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)=-7733.872 E(kin)=4465.208 temperature=301.347 | | Etotal =-12199.080 grad(E)=26.835 E(BOND)=1590.504 E(ANGL)=1280.077 | | E(DIHE)=2271.342 E(IMPR)=291.177 E(VDW )=692.601 E(ELEC)=-18365.189 | | E(HARM)=0.000 E(CDIH)=10.883 E(NCS )=0.000 E(NOE )=29.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.276 E(kin)=27.720 temperature=1.871 | | Etotal =32.741 grad(E)=0.149 E(BOND)=41.076 E(ANGL)=24.824 | | E(DIHE)=6.430 E(IMPR)=12.499 E(VDW )=57.138 E(ELEC)=102.228 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=4.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7593.708 E(kin)=4478.326 temperature=302.232 | | Etotal =-12072.034 grad(E)=27.041 E(BOND)=1601.613 E(ANGL)=1309.219 | | E(DIHE)=2268.720 E(IMPR)=300.865 E(VDW )=655.938 E(ELEC)=-18252.754 | | E(HARM)=0.000 E(CDIH)=11.251 E(NCS )=0.000 E(NOE )=33.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.273 E(kin)=33.084 temperature=2.233 | | Etotal =150.576 grad(E)=0.268 E(BOND)=37.887 E(ANGL)=37.167 | | E(DIHE)=6.972 E(IMPR)=25.747 E(VDW )=62.312 E(ELEC)=138.389 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=5.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7853.113 E(kin)=4518.856 temperature=304.968 | | Etotal =-12371.970 grad(E)=26.167 E(BOND)=1511.048 E(ANGL)=1261.829 | | E(DIHE)=2266.853 E(IMPR)=290.856 E(VDW )=744.095 E(ELEC)=-18489.611 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=35.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7824.343 E(kin)=4455.303 temperature=300.679 | | Etotal =-12279.647 grad(E)=26.669 E(BOND)=1579.350 E(ANGL)=1285.670 | | E(DIHE)=2260.838 E(IMPR)=293.450 E(VDW )=779.702 E(ELEC)=-18523.517 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=33.238 | | 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)=19.646 E(kin)=26.088 temperature=1.761 | | Etotal =30.869 grad(E)=0.230 E(BOND)=41.006 E(ANGL)=23.004 | | E(DIHE)=6.493 E(IMPR)=11.734 E(VDW )=17.153 E(ELEC)=31.344 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7670.587 E(kin)=4470.652 temperature=301.715 | | Etotal =-12141.238 grad(E)=26.917 E(BOND)=1594.192 E(ANGL)=1301.370 | | E(DIHE)=2266.092 E(IMPR)=298.393 E(VDW )=697.193 E(ELEC)=-18343.008 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=33.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.300 E(kin)=32.777 temperature=2.212 | | Etotal =158.150 grad(E)=0.311 E(BOND)=40.343 E(ANGL)=34.936 | | E(DIHE)=7.763 E(IMPR)=22.362 E(VDW )=78.042 E(ELEC)=171.426 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=5.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7862.906 E(kin)=4462.162 temperature=301.142 | | Etotal =-12325.069 grad(E)=26.298 E(BOND)=1568.934 E(ANGL)=1249.824 | | E(DIHE)=2271.687 E(IMPR)=302.581 E(VDW )=797.861 E(ELEC)=-18552.187 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=30.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7867.326 E(kin)=4444.944 temperature=299.980 | | Etotal =-12312.270 grad(E)=26.594 E(BOND)=1576.916 E(ANGL)=1292.715 | | E(DIHE)=2269.138 E(IMPR)=300.018 E(VDW )=753.038 E(ELEC)=-18545.191 | | E(HARM)=0.000 E(CDIH)=11.167 E(NCS )=0.000 E(NOE )=29.927 | | 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)=16.641 E(kin)=34.441 temperature=2.324 | | Etotal =35.110 grad(E)=0.193 E(BOND)=36.376 E(ANGL)=25.428 | | E(DIHE)=2.933 E(IMPR)=9.344 E(VDW )=21.064 E(ELEC)=45.067 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=2.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7719.771 E(kin)=4464.225 temperature=301.281 | | Etotal =-12183.996 grad(E)=26.837 E(BOND)=1589.873 E(ANGL)=1299.206 | | E(DIHE)=2266.854 E(IMPR)=298.800 E(VDW )=711.154 E(ELEC)=-18393.554 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=32.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.528 E(kin)=35.017 temperature=2.363 | | Etotal =156.689 grad(E)=0.318 E(BOND)=40.093 E(ANGL)=33.032 | | E(DIHE)=7.006 E(IMPR)=19.934 E(VDW )=72.551 E(ELEC)=173.817 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=4.759 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.05241 0.03250 -0.00849 ang. mom. [amu A/ps] : 124513.82932-114408.12698 33717.41317 kin. ener. [Kcal/mol] : 1.15122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-8095.736 E(kin)=4120.703 temperature=278.097 | | Etotal =-12216.439 grad(E)=26.588 E(BOND)=1541.743 E(ANGL)=1293.301 | | E(DIHE)=2271.687 E(IMPR)=394.927 E(VDW )=797.861 E(ELEC)=-18552.187 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=30.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8649.096 E(kin)=4101.051 temperature=276.771 | | Etotal =-12750.148 grad(E)=25.451 E(BOND)=1506.156 E(ANGL)=1166.992 | | E(DIHE)=2270.679 E(IMPR)=287.883 E(VDW )=817.486 E(ELEC)=-18845.115 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=37.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8431.608 E(kin)=4141.951 temperature=279.531 | | Etotal =-12573.558 grad(E)=25.972 E(BOND)=1540.855 E(ANGL)=1232.184 | | E(DIHE)=2274.407 E(IMPR)=291.371 E(VDW )=762.608 E(ELEC)=-18717.920 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=32.240 | | 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)=165.277 E(kin)=36.413 temperature=2.457 | | Etotal =140.544 grad(E)=0.318 E(BOND)=27.105 E(ANGL)=38.510 | | E(DIHE)=8.398 E(IMPR)=18.410 E(VDW )=21.611 E(ELEC)=85.873 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8614.179 E(kin)=4086.081 temperature=275.761 | | Etotal =-12700.260 grad(E)=25.699 E(BOND)=1528.791 E(ANGL)=1232.484 | | E(DIHE)=2265.019 E(IMPR)=300.409 E(VDW )=910.492 E(ELEC)=-18985.930 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=37.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8643.767 E(kin)=4070.427 temperature=274.704 | | Etotal =-12714.194 grad(E)=25.669 E(BOND)=1518.747 E(ANGL)=1201.027 | | E(DIHE)=2268.201 E(IMPR)=280.586 E(VDW )=872.079 E(ELEC)=-18903.540 | | E(HARM)=0.000 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=36.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.014 E(kin)=23.976 temperature=1.618 | | Etotal =32.746 grad(E)=0.198 E(BOND)=25.590 E(ANGL)=16.983 | | E(DIHE)=6.363 E(IMPR)=13.125 E(VDW )=31.640 E(ELEC)=31.960 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8537.687 E(kin)=4106.189 temperature=277.118 | | Etotal =-12643.876 grad(E)=25.821 E(BOND)=1529.801 E(ANGL)=1216.605 | | E(DIHE)=2271.304 E(IMPR)=285.978 E(VDW )=817.344 E(ELEC)=-18810.730 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=34.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.598 E(kin)=47.215 temperature=3.186 | | Etotal =123.923 grad(E)=0.305 E(BOND)=28.582 E(ANGL)=33.592 | | E(DIHE)=8.071 E(IMPR)=16.872 E(VDW )=61.074 E(ELEC)=113.188 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8734.648 E(kin)=4074.456 temperature=274.976 | | Etotal =-12809.104 grad(E)=25.505 E(BOND)=1520.727 E(ANGL)=1209.886 | | E(DIHE)=2267.418 E(IMPR)=271.497 E(VDW )=769.947 E(ELEC)=-18886.830 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=30.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8696.157 E(kin)=4089.245 temperature=275.974 | | Etotal =-12785.402 grad(E)=25.586 E(BOND)=1512.683 E(ANGL)=1198.656 | | E(DIHE)=2272.411 E(IMPR)=274.623 E(VDW )=813.704 E(ELEC)=-18902.737 | | E(HARM)=0.000 E(CDIH)=9.615 E(NCS )=0.000 E(NOE )=35.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.370 E(kin)=23.805 temperature=1.607 | | Etotal =42.576 grad(E)=0.138 E(BOND)=25.162 E(ANGL)=24.885 | | E(DIHE)=6.565 E(IMPR)=12.882 E(VDW )=37.072 E(ELEC)=36.949 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=5.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8590.511 E(kin)=4100.541 temperature=276.737 | | Etotal =-12691.052 grad(E)=25.743 E(BOND)=1524.095 E(ANGL)=1210.622 | | E(DIHE)=2271.673 E(IMPR)=282.193 E(VDW )=816.131 E(ELEC)=-18841.399 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=34.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.775 E(kin)=41.700 temperature=2.814 | | Etotal =123.666 grad(E)=0.284 E(BOND)=28.650 E(ANGL)=32.098 | | E(DIHE)=7.620 E(IMPR)=16.545 E(VDW )=54.293 E(ELEC)=104.294 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=4.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8710.900 E(kin)=4094.041 temperature=276.298 | | Etotal =-12804.941 grad(E)=25.455 E(BOND)=1520.824 E(ANGL)=1227.947 | | E(DIHE)=2256.331 E(IMPR)=290.188 E(VDW )=855.866 E(ELEC)=-19005.170 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=39.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8753.530 E(kin)=4072.065 temperature=274.815 | | Etotal =-12825.595 grad(E)=25.522 E(BOND)=1500.828 E(ANGL)=1202.444 | | E(DIHE)=2267.609 E(IMPR)=283.697 E(VDW )=800.915 E(ELEC)=-18924.937 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=32.692 | | 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)=26.865 E(kin)=32.634 temperature=2.202 | | Etotal =41.932 grad(E)=0.214 E(BOND)=31.419 E(ANGL)=24.926 | | E(DIHE)=6.724 E(IMPR)=14.501 E(VDW )=43.974 E(ELEC)=48.479 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8631.265 E(kin)=4093.422 temperature=276.256 | | Etotal =-12724.688 grad(E)=25.687 E(BOND)=1518.278 E(ANGL)=1208.578 | | E(DIHE)=2270.657 E(IMPR)=282.569 E(VDW )=812.327 E(ELEC)=-18862.283 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=34.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.800 E(kin)=41.502 temperature=2.801 | | Etotal =123.708 grad(E)=0.285 E(BOND)=31.047 E(ANGL)=30.669 | | E(DIHE)=7.612 E(IMPR)=16.072 E(VDW )=52.323 E(ELEC)=100.270 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=4.715 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.01852 0.03525 -0.01648 ang. mom. [amu A/ps] : -47764.33648 -99688.75870 100126.88093 kin. ener. [Kcal/mol] : 0.55164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-9004.785 E(kin)=3690.166 temperature=249.041 | | Etotal =-12694.951 grad(E)=26.023 E(BOND)=1496.891 E(ANGL)=1272.902 | | E(DIHE)=2256.331 E(IMPR)=379.156 E(VDW )=855.866 E(ELEC)=-19005.170 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=39.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9474.446 E(kin)=3728.675 temperature=251.640 | | Etotal =-13203.121 grad(E)=25.016 E(BOND)=1483.883 E(ANGL)=1090.869 | | E(DIHE)=2272.479 E(IMPR)=258.803 E(VDW )=827.455 E(ELEC)=-19188.151 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=40.606 | | 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)=-9298.413 E(kin)=3762.466 temperature=253.921 | | Etotal =-13060.879 grad(E)=25.127 E(BOND)=1457.355 E(ANGL)=1144.508 | | E(DIHE)=2263.652 E(IMPR)=292.067 E(VDW )=836.209 E(ELEC)=-19097.555 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=31.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.331 E(kin)=38.362 temperature=2.589 | | Etotal =131.624 grad(E)=0.295 E(BOND)=37.817 E(ANGL)=36.309 | | E(DIHE)=6.144 E(IMPR)=22.273 E(VDW )=9.663 E(ELEC)=61.381 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=3.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9628.061 E(kin)=3689.533 temperature=248.999 | | Etotal =-13317.594 grad(E)=24.874 E(BOND)=1481.708 E(ANGL)=1104.960 | | E(DIHE)=2270.442 E(IMPR)=263.624 E(VDW )=950.197 E(ELEC)=-19434.831 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=37.552 | | 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)=-9564.801 E(kin)=3722.623 temperature=251.232 | | Etotal =-13287.424 grad(E)=24.718 E(BOND)=1432.037 E(ANGL)=1100.359 | | E(DIHE)=2282.487 E(IMPR)=270.107 E(VDW )=908.434 E(ELEC)=-19323.124 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=33.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.512 E(kin)=25.299 temperature=1.707 | | Etotal =46.979 grad(E)=0.187 E(BOND)=36.717 E(ANGL)=14.193 | | E(DIHE)=6.783 E(IMPR)=10.014 E(VDW )=40.582 E(ELEC)=72.836 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=6.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9431.607 E(kin)=3742.544 temperature=252.576 | | Etotal =-13174.151 grad(E)=24.922 E(BOND)=1444.696 E(ANGL)=1122.434 | | E(DIHE)=2273.070 E(IMPR)=281.087 E(VDW )=872.322 E(ELEC)=-19210.339 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=32.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.733 E(kin)=38.114 temperature=2.572 | | Etotal =150.322 grad(E)=0.321 E(BOND)=39.362 E(ANGL)=35.316 | | E(DIHE)=11.427 E(IMPR)=20.463 E(VDW )=46.628 E(ELEC)=131.365 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=5.435 | | 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 625285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9662.879 E(kin)=3730.422 temperature=251.758 | | Etotal =-13393.301 grad(E)=24.488 E(BOND)=1426.013 E(ANGL)=1083.461 | | E(DIHE)=2259.990 E(IMPR)=273.088 E(VDW )=984.937 E(ELEC)=-19472.317 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=41.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9663.568 E(kin)=3709.111 temperature=250.320 | | Etotal =-13372.679 grad(E)=24.560 E(BOND)=1419.261 E(ANGL)=1091.344 | | E(DIHE)=2267.714 E(IMPR)=274.045 E(VDW )=967.555 E(ELEC)=-19439.594 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=38.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.323 E(kin)=27.191 temperature=1.835 | | Etotal =30.213 grad(E)=0.233 E(BOND)=30.666 E(ANGL)=17.511 | | E(DIHE)=5.007 E(IMPR)=7.035 E(VDW )=20.216 E(ELEC)=34.824 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=2.624 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9508.927 E(kin)=3731.400 temperature=251.824 | | Etotal =-13240.327 grad(E)=24.802 E(BOND)=1436.218 E(ANGL)=1112.071 | | E(DIHE)=2271.285 E(IMPR)=278.740 E(VDW )=904.066 E(ELEC)=-19286.758 | | E(HARM)=0.000 E(CDIH)=9.616 E(NCS )=0.000 E(NOE )=34.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.099 E(kin)=38.253 temperature=2.582 | | Etotal =155.329 grad(E)=0.340 E(BOND)=38.602 E(ANGL)=33.889 | | E(DIHE)=10.088 E(IMPR)=17.512 E(VDW )=60.009 E(ELEC)=153.585 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=5.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9690.177 E(kin)=3701.926 temperature=249.835 | | Etotal =-13392.102 grad(E)=24.723 E(BOND)=1492.117 E(ANGL)=1045.677 | | E(DIHE)=2277.346 E(IMPR)=281.545 E(VDW )=882.812 E(ELEC)=-19420.705 | | E(HARM)=0.000 E(CDIH)=17.062 E(NCS )=0.000 E(NOE )=32.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9674.735 E(kin)=3707.691 temperature=250.224 | | Etotal =-13382.425 grad(E)=24.588 E(BOND)=1428.167 E(ANGL)=1088.348 | | E(DIHE)=2267.341 E(IMPR)=263.373 E(VDW )=962.125 E(ELEC)=-19432.103 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=30.561 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.782 E(kin)=29.267 temperature=1.975 | | Etotal =33.392 grad(E)=0.237 E(BOND)=30.840 E(ANGL)=19.736 | | E(DIHE)=6.365 E(IMPR)=11.319 E(VDW )=39.353 E(ELEC)=22.698 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=3.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9550.379 E(kin)=3725.473 temperature=251.424 | | Etotal =-13275.852 grad(E)=24.748 E(BOND)=1434.205 E(ANGL)=1106.140 | | E(DIHE)=2270.299 E(IMPR)=274.898 E(VDW )=918.581 E(ELEC)=-19323.094 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=33.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.932 E(kin)=37.643 temperature=2.540 | | Etotal =148.863 grad(E)=0.331 E(BOND)=36.980 E(ANGL)=32.623 | | E(DIHE)=9.454 E(IMPR)=17.502 E(VDW )=60.992 E(ELEC)=147.584 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=5.356 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.00022 -0.03011 0.01580 ang. mom. [amu A/ps] : 27264.88594 201427.67992-174341.69564 kin. ener. [Kcal/mol] : 0.34352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-9939.043 E(kin)=3353.425 temperature=226.315 | | Etotal =-13292.468 grad(E)=25.553 E(BOND)=1467.852 E(ANGL)=1082.765 | | E(DIHE)=2277.346 E(IMPR)=368.357 E(VDW )=882.812 E(ELEC)=-19420.705 | | E(HARM)=0.000 E(CDIH)=17.062 E(NCS )=0.000 E(NOE )=32.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10464.136 E(kin)=3404.849 temperature=229.786 | | Etotal =-13868.985 grad(E)=23.678 E(BOND)=1374.555 E(ANGL)=935.231 | | E(DIHE)=2261.395 E(IMPR)=265.538 E(VDW )=953.736 E(ELEC)=-19696.781 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=29.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10239.247 E(kin)=3398.988 temperature=229.390 | | Etotal =-13638.235 grad(E)=24.235 E(BOND)=1379.854 E(ANGL)=1016.130 | | E(DIHE)=2266.413 E(IMPR)=265.894 E(VDW )=922.110 E(ELEC)=-19530.475 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=31.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.009 E(kin)=33.442 temperature=2.257 | | Etotal =135.275 grad(E)=0.372 E(BOND)=36.303 E(ANGL)=36.071 | | E(DIHE)=8.836 E(IMPR)=21.739 E(VDW )=27.681 E(ELEC)=95.761 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=2.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10552.701 E(kin)=3336.770 temperature=225.191 | | Etotal =-13889.470 grad(E)=23.571 E(BOND)=1395.856 E(ANGL)=987.326 | | E(DIHE)=2252.041 E(IMPR)=260.725 E(VDW )=1003.502 E(ELEC)=-19832.388 | | E(HARM)=0.000 E(CDIH)=10.832 E(NCS )=0.000 E(NOE )=32.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10512.777 E(kin)=3342.677 temperature=225.590 | | Etotal =-13855.454 grad(E)=23.744 E(BOND)=1357.615 E(ANGL)=975.835 | | E(DIHE)=2255.156 E(IMPR)=248.815 E(VDW )=989.347 E(ELEC)=-19724.638 | | E(HARM)=0.000 E(CDIH)=9.319 E(NCS )=0.000 E(NOE )=33.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.743 E(kin)=26.256 temperature=1.772 | | Etotal =30.426 grad(E)=0.180 E(BOND)=37.052 E(ANGL)=20.750 | | E(DIHE)=3.960 E(IMPR)=11.821 E(VDW )=15.320 E(ELEC)=36.654 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=1.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10376.012 E(kin)=3370.832 temperature=227.490 | | Etotal =-13746.844 grad(E)=23.990 E(BOND)=1368.734 E(ANGL)=995.983 | | E(DIHE)=2260.784 E(IMPR)=257.354 E(VDW )=955.729 E(ELEC)=-19627.557 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=32.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.244 E(kin)=41.190 temperature=2.780 | | Etotal =146.317 grad(E)=0.382 E(BOND)=38.328 E(ANGL)=35.662 | | E(DIHE)=8.863 E(IMPR)=19.470 E(VDW )=40.382 E(ELEC)=121.168 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=2.019 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10646.680 E(kin)=3309.884 temperature=223.377 | | Etotal =-13956.564 grad(E)=23.452 E(BOND)=1408.354 E(ANGL)=960.705 | | E(DIHE)=2258.827 E(IMPR)=242.367 E(VDW )=1050.710 E(ELEC)=-19918.999 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=29.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10607.107 E(kin)=3344.786 temperature=225.732 | | Etotal =-13951.893 grad(E)=23.576 E(BOND)=1355.930 E(ANGL)=983.317 | | E(DIHE)=2254.302 E(IMPR)=242.105 E(VDW )=1045.343 E(ELEC)=-19872.254 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=30.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.533 E(kin)=19.614 temperature=1.324 | | Etotal =32.451 grad(E)=0.167 E(BOND)=34.511 E(ANGL)=23.775 | | E(DIHE)=6.660 E(IMPR)=8.386 E(VDW )=17.847 E(ELEC)=39.416 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=3.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10453.044 E(kin)=3362.150 temperature=226.904 | | Etotal =-13815.194 grad(E)=23.852 E(BOND)=1364.466 E(ANGL)=991.761 | | E(DIHE)=2258.624 E(IMPR)=252.271 E(VDW )=985.600 E(ELEC)=-19709.122 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=31.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.823 E(kin)=37.551 temperature=2.534 | | Etotal =154.812 grad(E)=0.380 E(BOND)=37.587 E(ANGL)=32.740 | | E(DIHE)=8.746 E(IMPR)=18.106 E(VDW )=54.570 E(ELEC)=153.661 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=2.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10637.942 E(kin)=3353.650 temperature=226.331 | | Etotal =-13991.592 grad(E)=23.256 E(BOND)=1384.415 E(ANGL)=948.558 | | E(DIHE)=2261.320 E(IMPR)=237.036 E(VDW )=989.948 E(ELEC)=-19856.205 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=37.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10607.536 E(kin)=3333.691 temperature=224.984 | | Etotal =-13941.228 grad(E)=23.548 E(BOND)=1347.793 E(ANGL)=977.603 | | E(DIHE)=2260.106 E(IMPR)=246.748 E(VDW )=1016.794 E(ELEC)=-19833.278 | | E(HARM)=0.000 E(CDIH)=9.994 E(NCS )=0.000 E(NOE )=33.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.752 E(kin)=29.472 temperature=1.989 | | Etotal =35.922 grad(E)=0.270 E(BOND)=30.952 E(ANGL)=20.010 | | E(DIHE)=4.772 E(IMPR)=8.619 E(VDW )=20.713 E(ELEC)=26.678 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=3.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10491.667 E(kin)=3355.035 temperature=226.424 | | Etotal =-13846.702 grad(E)=23.776 E(BOND)=1360.298 E(ANGL)=988.221 | | E(DIHE)=2258.994 E(IMPR)=250.890 E(VDW )=993.399 E(ELEC)=-19740.161 | | E(HARM)=0.000 E(CDIH)=9.453 E(NCS )=0.000 E(NOE )=32.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.114 E(kin)=37.770 temperature=2.549 | | Etotal =145.863 grad(E)=0.379 E(BOND)=36.759 E(ANGL)=30.686 | | E(DIHE)=7.967 E(IMPR)=16.437 E(VDW )=50.231 E(ELEC)=144.142 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=3.062 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.01143 0.01414 0.00394 ang. mom. [amu A/ps] : 102667.50571 -88639.80071 -96905.71991 kin. ener. [Kcal/mol] : 0.10281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-11038.946 E(kin)=2918.923 temperature=196.992 | | Etotal =-13957.870 grad(E)=23.413 E(BOND)=1364.164 E(ANGL)=985.424 | | E(DIHE)=2261.320 E(IMPR)=254.143 E(VDW )=989.948 E(ELEC)=-19856.205 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=37.328 | | 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 635334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11369.321 E(kin)=3015.577 temperature=203.515 | | Etotal =-14384.897 grad(E)=22.669 E(BOND)=1299.966 E(ANGL)=905.293 | | E(DIHE)=2264.042 E(IMPR)=217.943 E(VDW )=1076.452 E(ELEC)=-20184.062 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=28.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11194.150 E(kin)=3006.076 temperature=202.874 | | Etotal =-14200.226 grad(E)=23.043 E(BOND)=1302.204 E(ANGL)=927.816 | | E(DIHE)=2254.487 E(IMPR)=238.202 E(VDW )=1008.456 E(ELEC)=-19973.160 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=33.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.113 E(kin)=22.106 temperature=1.492 | | Etotal =114.398 grad(E)=0.352 E(BOND)=27.101 E(ANGL)=23.491 | | E(DIHE)=5.809 E(IMPR)=10.367 E(VDW )=39.649 E(ELEC)=113.640 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=3.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11428.693 E(kin)=2979.540 temperature=201.083 | | Etotal =-14408.233 grad(E)=22.426 E(BOND)=1312.052 E(ANGL)=882.975 | | E(DIHE)=2261.111 E(IMPR)=245.457 E(VDW )=1069.915 E(ELEC)=-20217.112 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=28.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11413.578 E(kin)=2969.585 temperature=200.411 | | Etotal =-14383.162 grad(E)=22.571 E(BOND)=1280.830 E(ANGL)=896.299 | | E(DIHE)=2263.265 E(IMPR)=233.582 E(VDW )=1071.053 E(ELEC)=-20165.623 | | E(HARM)=0.000 E(CDIH)=9.073 E(NCS )=0.000 E(NOE )=28.360 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.475 E(kin)=19.387 temperature=1.308 | | Etotal =21.863 grad(E)=0.176 E(BOND)=36.002 E(ANGL)=19.492 | | E(DIHE)=5.518 E(IMPR)=9.278 E(VDW )=14.167 E(ELEC)=28.541 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=2.188 | | 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)=-11303.864 E(kin)=2987.830 temperature=201.642 | | Etotal =-14291.694 grad(E)=22.807 E(BOND)=1291.517 E(ANGL)=912.058 | | E(DIHE)=2258.876 E(IMPR)=235.892 E(VDW )=1039.755 E(ELEC)=-20069.392 | | E(HARM)=0.000 E(CDIH)=8.733 E(NCS )=0.000 E(NOE )=30.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.038 E(kin)=27.662 temperature=1.867 | | Etotal =123.081 grad(E)=0.365 E(BOND)=33.608 E(ANGL)=26.725 | | E(DIHE)=7.166 E(IMPR)=10.105 E(VDW )=43.197 E(ELEC)=126.984 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11515.318 E(kin)=3010.119 temperature=203.146 | | Etotal =-14525.438 grad(E)=22.161 E(BOND)=1265.338 E(ANGL)=855.695 | | E(DIHE)=2247.521 E(IMPR)=243.394 E(VDW )=1103.025 E(ELEC)=-20279.364 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=27.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11482.671 E(kin)=2974.934 temperature=200.772 | | Etotal =-14457.605 grad(E)=22.418 E(BOND)=1279.359 E(ANGL)=876.659 | | E(DIHE)=2257.343 E(IMPR)=227.415 E(VDW )=1078.885 E(ELEC)=-20220.316 | | E(HARM)=0.000 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=33.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.663 E(kin)=23.307 temperature=1.573 | | Etotal =30.639 grad(E)=0.230 E(BOND)=29.015 E(ANGL)=20.998 | | E(DIHE)=4.935 E(IMPR)=11.964 E(VDW )=18.421 E(ELEC)=31.558 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11363.466 E(kin)=2983.532 temperature=201.352 | | Etotal =-14346.998 grad(E)=22.677 E(BOND)=1287.464 E(ANGL)=900.258 | | E(DIHE)=2258.365 E(IMPR)=233.066 E(VDW )=1052.798 E(ELEC)=-20119.700 | | E(HARM)=0.000 E(CDIH)=9.109 E(NCS )=0.000 E(NOE )=31.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.575 E(kin)=26.984 temperature=1.821 | | Etotal =128.566 grad(E)=0.374 E(BOND)=32.657 E(ANGL)=30.026 | | E(DIHE)=6.548 E(IMPR)=11.478 E(VDW )=41.199 E(ELEC)=127.058 | | E(HARM)=0.000 E(CDIH)=1.747 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 | ------------------------------------------------------------------------------- NBONDS: found 640655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11437.911 E(kin)=2936.380 temperature=198.170 | | Etotal =-14374.291 grad(E)=22.750 E(BOND)=1320.807 E(ANGL)=870.845 | | E(DIHE)=2265.021 E(IMPR)=233.569 E(VDW )=1188.668 E(ELEC)=-20285.587 | | E(HARM)=0.000 E(CDIH)=11.058 E(NCS )=0.000 E(NOE )=21.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11511.647 E(kin)=2952.757 temperature=199.275 | | Etotal =-14464.404 grad(E)=22.357 E(BOND)=1281.797 E(ANGL)=889.664 | | E(DIHE)=2251.969 E(IMPR)=232.211 E(VDW )=1147.200 E(ELEC)=-20303.528 | | E(HARM)=0.000 E(CDIH)=10.059 E(NCS )=0.000 E(NOE )=26.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.330 E(kin)=21.645 temperature=1.461 | | Etotal =46.727 grad(E)=0.185 E(BOND)=27.689 E(ANGL)=24.221 | | E(DIHE)=7.857 E(IMPR)=8.256 E(VDW )=28.326 E(ELEC)=24.252 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=3.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11400.511 E(kin)=2975.838 temperature=200.833 | | Etotal =-14376.349 grad(E)=22.597 E(BOND)=1286.047 E(ANGL)=897.610 | | E(DIHE)=2256.766 E(IMPR)=232.852 E(VDW )=1076.399 E(ELEC)=-20165.657 | | E(HARM)=0.000 E(CDIH)=9.347 E(NCS )=0.000 E(NOE )=30.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.861 E(kin)=28.997 temperature=1.957 | | Etotal =124.608 grad(E)=0.365 E(BOND)=31.584 E(ANGL)=29.050 | | E(DIHE)=7.434 E(IMPR)=10.770 E(VDW )=56.076 E(ELEC)=136.349 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.00339 0.00439 0.00283 ang. mom. [amu A/ps] : 126003.76906 -99743.23125-165241.50168 kin. ener. [Kcal/mol] : 0.01149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-11791.432 E(kin)=2561.007 temperature=172.837 | | Etotal =-14352.438 grad(E)=22.806 E(BOND)=1302.102 E(ANGL)=904.848 | | E(DIHE)=2265.021 E(IMPR)=240.124 E(VDW )=1188.668 E(ELEC)=-20285.587 | | E(HARM)=0.000 E(CDIH)=11.058 E(NCS )=0.000 E(NOE )=21.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12284.109 E(kin)=2618.207 temperature=176.697 | | Etotal =-14902.316 grad(E)=21.056 E(BOND)=1233.894 E(ANGL)=788.791 | | E(DIHE)=2247.060 E(IMPR)=213.506 E(VDW )=1132.775 E(ELEC)=-20552.989 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=27.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12070.540 E(kin)=2653.936 temperature=179.108 | | Etotal =-14724.476 grad(E)=21.571 E(BOND)=1218.507 E(ANGL)=846.010 | | E(DIHE)=2251.388 E(IMPR)=218.725 E(VDW )=1129.818 E(ELEC)=-20424.941 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=25.937 | | 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)=156.544 E(kin)=34.181 temperature=2.307 | | Etotal =144.368 grad(E)=0.382 E(BOND)=30.957 E(ANGL)=32.925 | | E(DIHE)=7.662 E(IMPR)=7.688 E(VDW )=22.485 E(ELEC)=73.711 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=3.040 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12321.048 E(kin)=2576.129 temperature=173.857 | | Etotal =-14897.177 grad(E)=21.200 E(BOND)=1246.497 E(ANGL)=818.522 | | E(DIHE)=2260.873 E(IMPR)=204.863 E(VDW )=1228.507 E(ELEC)=-20696.852 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=33.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12307.383 E(kin)=2596.617 temperature=175.240 | | Etotal =-14904.000 grad(E)=21.113 E(BOND)=1196.846 E(ANGL)=808.484 | | E(DIHE)=2261.163 E(IMPR)=206.141 E(VDW )=1194.526 E(ELEC)=-20610.132 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=29.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.520 E(kin)=19.554 temperature=1.320 | | Etotal =21.352 grad(E)=0.206 E(BOND)=25.339 E(ANGL)=20.242 | | E(DIHE)=4.520 E(IMPR)=7.569 E(VDW )=38.330 E(ELEC)=64.739 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=2.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12188.961 E(kin)=2625.277 temperature=177.174 | | Etotal =-14814.238 grad(E)=21.342 E(BOND)=1207.677 E(ANGL)=827.247 | | E(DIHE)=2256.275 E(IMPR)=212.433 E(VDW )=1162.172 E(ELEC)=-20517.536 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=27.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.305 E(kin)=39.959 temperature=2.697 | | Etotal =136.771 grad(E)=0.383 E(BOND)=30.290 E(ANGL)=33.150 | | E(DIHE)=7.966 E(IMPR)=9.889 E(VDW )=45.102 E(ELEC)=115.698 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=3.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12319.699 E(kin)=2581.304 temperature=174.207 | | Etotal =-14901.003 grad(E)=21.236 E(BOND)=1187.836 E(ANGL)=818.016 | | E(DIHE)=2259.272 E(IMPR)=208.401 E(VDW )=1209.780 E(ELEC)=-20619.696 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=30.304 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12334.639 E(kin)=2593.201 temperature=175.009 | | Etotal =-14927.839 grad(E)=21.045 E(BOND)=1187.848 E(ANGL)=807.908 | | E(DIHE)=2260.272 E(IMPR)=200.539 E(VDW )=1187.020 E(ELEC)=-20609.642 | | E(HARM)=0.000 E(CDIH)=7.992 E(NCS )=0.000 E(NOE )=30.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.936 E(kin)=22.143 temperature=1.494 | | Etotal =22.310 grad(E)=0.180 E(BOND)=23.219 E(ANGL)=18.178 | | E(DIHE)=5.367 E(IMPR)=7.725 E(VDW )=13.935 E(ELEC)=33.270 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=2.033 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12237.520 E(kin)=2614.585 temperature=176.453 | | Etotal =-14852.105 grad(E)=21.243 E(BOND)=1201.067 E(ANGL)=820.801 | | E(DIHE)=2257.608 E(IMPR)=208.468 E(VDW )=1170.454 E(ELEC)=-20548.238 | | E(HARM)=0.000 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=28.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.347 E(kin)=38.164 temperature=2.576 | | Etotal =124.517 grad(E)=0.358 E(BOND)=29.644 E(ANGL)=30.428 | | E(DIHE)=7.447 E(IMPR)=10.794 E(VDW )=39.472 E(ELEC)=105.727 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12312.202 E(kin)=2588.438 temperature=174.688 | | Etotal =-14900.640 grad(E)=21.110 E(BOND)=1226.031 E(ANGL)=807.741 | | E(DIHE)=2250.106 E(IMPR)=198.700 E(VDW )=1134.614 E(ELEC)=-20556.441 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=30.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12328.283 E(kin)=2592.345 temperature=174.952 | | Etotal =-14920.629 grad(E)=21.015 E(BOND)=1191.778 E(ANGL)=800.745 | | E(DIHE)=2255.804 E(IMPR)=202.005 E(VDW )=1159.337 E(ELEC)=-20566.293 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=27.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.344 E(kin)=16.711 temperature=1.128 | | Etotal =19.312 grad(E)=0.168 E(BOND)=20.206 E(ANGL)=13.826 | | E(DIHE)=5.409 E(IMPR)=8.014 E(VDW )=23.477 E(ELEC)=35.275 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=2.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12260.211 E(kin)=2609.025 temperature=176.077 | | Etotal =-14869.236 grad(E)=21.186 E(BOND)=1198.745 E(ANGL)=815.787 | | E(DIHE)=2257.157 E(IMPR)=206.853 E(VDW )=1167.675 E(ELEC)=-20552.752 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=28.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.277 E(kin)=35.425 temperature=2.391 | | Etotal =112.259 grad(E)=0.336 E(BOND)=27.880 E(ANGL)=28.594 | | E(DIHE)=7.037 E(IMPR)=10.549 E(VDW )=36.463 E(ELEC)=93.573 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=3.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.02785 0.00056 0.00239 ang. mom. [amu A/ps] : 94236.74810 -29855.18169 25744.18923 kin. ener. [Kcal/mol] : 0.23218 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-12599.246 E(kin)=2272.254 temperature=153.349 | | Etotal =-14871.501 grad(E)=21.259 E(BOND)=1215.792 E(ANGL)=840.407 | | E(DIHE)=2250.106 E(IMPR)=205.414 E(VDW )=1134.614 E(ELEC)=-20556.441 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=30.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13102.562 E(kin)=2217.794 temperature=149.674 | | Etotal =-15320.356 grad(E)=19.329 E(BOND)=1142.365 E(ANGL)=727.912 | | E(DIHE)=2257.198 E(IMPR)=172.926 E(VDW )=1230.140 E(ELEC)=-20889.579 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=31.698 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12921.746 E(kin)=2282.029 temperature=154.009 | | Etotal =-15203.775 grad(E)=19.830 E(BOND)=1135.551 E(ANGL)=745.515 | | E(DIHE)=2253.419 E(IMPR)=190.227 E(VDW )=1177.484 E(ELEC)=-20741.820 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=28.118 | | 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)=151.360 E(kin)=34.902 temperature=2.355 | | Etotal =122.804 grad(E)=0.359 E(BOND)=23.709 E(ANGL)=33.222 | | E(DIHE)=6.728 E(IMPR)=8.724 E(VDW )=30.981 E(ELEC)=108.481 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=1.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13193.012 E(kin)=2223.988 temperature=150.092 | | Etotal =-15417.001 grad(E)=19.116 E(BOND)=1148.230 E(ANGL)=719.654 | | E(DIHE)=2257.567 E(IMPR)=170.523 E(VDW )=1232.241 E(ELEC)=-20983.045 | | E(HARM)=0.000 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=28.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13155.527 E(kin)=2233.654 temperature=150.744 | | Etotal =-15389.182 grad(E)=19.354 E(BOND)=1112.217 E(ANGL)=716.372 | | E(DIHE)=2255.482 E(IMPR)=177.092 E(VDW )=1242.014 E(ELEC)=-20927.603 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=27.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.481 E(kin)=19.366 temperature=1.307 | | Etotal =39.158 grad(E)=0.220 E(BOND)=18.436 E(ANGL)=16.043 | | E(DIHE)=5.835 E(IMPR)=3.886 E(VDW )=9.276 E(ELEC)=38.360 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=1.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13038.637 E(kin)=2257.842 temperature=152.377 | | Etotal =-15296.479 grad(E)=19.592 E(BOND)=1123.884 E(ANGL)=730.944 | | E(DIHE)=2254.450 E(IMPR)=183.659 E(VDW )=1209.749 E(ELEC)=-20834.712 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=27.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.806 E(kin)=37.170 temperature=2.509 | | Etotal =130.004 grad(E)=0.381 E(BOND)=24.230 E(ANGL)=29.881 | | E(DIHE)=6.381 E(IMPR)=9.420 E(VDW )=39.547 E(ELEC)=123.485 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=1.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13188.810 E(kin)=2233.324 temperature=150.722 | | Etotal =-15422.134 grad(E)=19.035 E(BOND)=1116.189 E(ANGL)=708.930 | | E(DIHE)=2244.694 E(IMPR)=179.283 E(VDW )=1289.046 E(ELEC)=-20994.969 | | E(HARM)=0.000 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=26.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13209.802 E(kin)=2222.270 temperature=149.976 | | Etotal =-15432.072 grad(E)=19.228 E(BOND)=1109.569 E(ANGL)=704.465 | | E(DIHE)=2249.010 E(IMPR)=179.567 E(VDW )=1293.157 E(ELEC)=-21004.584 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=29.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.496 E(kin)=17.132 temperature=1.156 | | Etotal =21.075 grad(E)=0.217 E(BOND)=23.246 E(ANGL)=15.894 | | E(DIHE)=5.507 E(IMPR)=5.787 E(VDW )=26.348 E(ELEC)=37.252 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=2.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13095.692 E(kin)=2245.985 temperature=151.577 | | Etotal =-15341.676 grad(E)=19.471 E(BOND)=1119.112 E(ANGL)=722.117 | | E(DIHE)=2252.637 E(IMPR)=182.295 E(VDW )=1237.552 E(ELEC)=-20891.336 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=28.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.278 E(kin)=36.057 temperature=2.433 | | Etotal =124.503 grad(E)=0.376 E(BOND)=24.841 E(ANGL)=28.901 | | E(DIHE)=6.621 E(IMPR)=8.605 E(VDW )=53.104 E(ELEC)=130.541 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=2.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13184.930 E(kin)=2229.178 temperature=150.442 | | Etotal =-15414.108 grad(E)=19.523 E(BOND)=1100.631 E(ANGL)=714.075 | | E(DIHE)=2242.674 E(IMPR)=189.934 E(VDW )=1289.740 E(ELEC)=-20979.855 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=23.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13174.037 E(kin)=2222.866 temperature=150.016 | | Etotal =-15396.903 grad(E)=19.318 E(BOND)=1114.229 E(ANGL)=712.531 | | E(DIHE)=2244.608 E(IMPR)=184.181 E(VDW )=1300.813 E(ELEC)=-20987.462 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=25.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.865 E(kin)=17.561 temperature=1.185 | | Etotal =20.822 grad(E)=0.117 E(BOND)=21.169 E(ANGL)=15.071 | | E(DIHE)=3.242 E(IMPR)=6.362 E(VDW )=7.297 E(ELEC)=31.341 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=1.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13115.278 E(kin)=2240.205 temperature=151.187 | | Etotal =-15355.483 grad(E)=19.433 E(BOND)=1117.891 E(ANGL)=719.721 | | E(DIHE)=2250.630 E(IMPR)=182.767 E(VDW )=1253.367 E(ELEC)=-20915.367 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=27.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.023 E(kin)=33.947 temperature=2.291 | | Etotal =110.933 grad(E)=0.338 E(BOND)=24.069 E(ANGL)=26.466 | | E(DIHE)=6.899 E(IMPR)=8.143 E(VDW )=53.654 E(ELEC)=121.486 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=2.441 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.00818 0.00860 -0.00921 ang. mom. [amu A/ps] : 40179.10946 40200.43612 -45739.63625 kin. ener. [Kcal/mol] : 0.06707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-13536.297 E(kin)=1844.503 temperature=124.481 | | Etotal =-15380.800 grad(E)=19.721 E(BOND)=1100.631 E(ANGL)=742.609 | | E(DIHE)=2242.674 E(IMPR)=194.708 E(VDW )=1289.740 E(ELEC)=-20979.855 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=23.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13931.854 E(kin)=1859.334 temperature=125.482 | | Etotal =-15791.188 grad(E)=18.109 E(BOND)=1035.334 E(ANGL)=636.089 | | E(DIHE)=2248.475 E(IMPR)=167.648 E(VDW )=1303.314 E(ELEC)=-21214.851 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=25.018 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13769.172 E(kin)=1900.362 temperature=128.251 | | Etotal =-15669.533 grad(E)=18.577 E(BOND)=1053.436 E(ANGL)=653.633 | | E(DIHE)=2245.306 E(IMPR)=173.296 E(VDW )=1285.448 E(ELEC)=-21112.128 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=23.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.591 E(kin)=23.939 temperature=1.616 | | Etotal =109.082 grad(E)=0.333 E(BOND)=18.178 E(ANGL)=27.296 | | E(DIHE)=3.833 E(IMPR)=5.312 E(VDW )=21.990 E(ELEC)=95.984 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=1.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14001.578 E(kin)=1835.486 temperature=123.873 | | Etotal =-15837.063 grad(E)=18.110 E(BOND)=1045.962 E(ANGL)=643.575 | | E(DIHE)=2248.416 E(IMPR)=164.003 E(VDW )=1378.971 E(ELEC)=-21352.984 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=27.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13978.948 E(kin)=1859.923 temperature=125.522 | | Etotal =-15838.871 grad(E)=18.082 E(BOND)=1035.204 E(ANGL)=635.594 | | E(DIHE)=2244.511 E(IMPR)=160.839 E(VDW )=1356.492 E(ELEC)=-21307.608 | | E(HARM)=0.000 E(CDIH)=7.914 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 50 steps ----------------------- | E(kin)+E(total)=29.418 E(kin)=16.597 temperature=1.120 | | Etotal =29.351 grad(E)=0.158 E(BOND)=18.398 E(ANGL)=9.703 | | E(DIHE)=3.973 E(IMPR)=7.432 E(VDW )=35.497 E(ELEC)=58.484 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=2.008 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13874.060 E(kin)=1880.143 temperature=126.887 | | Etotal =-15754.202 grad(E)=18.329 E(BOND)=1044.320 E(ANGL)=644.614 | | E(DIHE)=2244.908 E(IMPR)=167.068 E(VDW )=1320.970 E(ELEC)=-21209.868 | | E(HARM)=0.000 E(CDIH)=7.805 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.100 E(kin)=28.863 temperature=1.948 | | Etotal =116.400 grad(E)=0.359 E(BOND)=20.434 E(ANGL)=22.382 | | E(DIHE)=3.924 E(IMPR)=8.973 E(VDW )=46.191 E(ELEC)=125.975 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=2.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14003.070 E(kin)=1846.925 temperature=124.645 | | Etotal =-15849.996 grad(E)=18.088 E(BOND)=1039.424 E(ANGL)=629.813 | | E(DIHE)=2250.921 E(IMPR)=153.706 E(VDW )=1384.438 E(ELEC)=-21345.849 | | E(HARM)=0.000 E(CDIH)=8.478 E(NCS )=0.000 E(NOE )=29.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14020.399 E(kin)=1852.858 temperature=125.045 | | Etotal =-15873.257 grad(E)=17.981 E(BOND)=1030.521 E(ANGL)=619.437 | | E(DIHE)=2251.692 E(IMPR)=155.613 E(VDW )=1382.254 E(ELEC)=-21346.036 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=25.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.620 E(kin)=14.299 temperature=0.965 | | Etotal =18.008 grad(E)=0.153 E(BOND)=16.734 E(ANGL)=9.505 | | E(DIHE)=3.687 E(IMPR)=5.979 E(VDW )=10.832 E(ELEC)=15.356 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=1.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13922.839 E(kin)=1871.048 temperature=126.273 | | Etotal =-15793.887 grad(E)=18.213 E(BOND)=1039.720 E(ANGL)=636.221 | | E(DIHE)=2247.170 E(IMPR)=163.249 E(VDW )=1341.398 E(ELEC)=-21255.257 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=25.986 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.420 E(kin)=28.089 temperature=1.896 | | Etotal =110.863 grad(E)=0.348 E(BOND)=20.348 E(ANGL)=22.471 | | E(DIHE)=5.002 E(IMPR)=9.734 E(VDW )=47.918 E(ELEC)=121.568 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=2.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14010.987 E(kin)=1829.051 temperature=123.439 | | Etotal =-15840.038 grad(E)=18.139 E(BOND)=1034.953 E(ANGL)=659.528 | | E(DIHE)=2252.890 E(IMPR)=158.994 E(VDW )=1320.359 E(ELEC)=-21299.964 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=28.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14022.256 E(kin)=1852.856 temperature=125.045 | | Etotal =-15875.112 grad(E)=17.969 E(BOND)=1024.679 E(ANGL)=629.211 | | E(DIHE)=2251.920 E(IMPR)=163.595 E(VDW )=1328.841 E(ELEC)=-21306.132 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=25.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.267 E(kin)=11.354 temperature=0.766 | | Etotal =12.362 grad(E)=0.118 E(BOND)=19.309 E(ANGL)=14.960 | | E(DIHE)=3.433 E(IMPR)=7.137 E(VDW )=18.008 E(ELEC)=22.704 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=2.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13947.694 E(kin)=1866.500 temperature=125.966 | | Etotal =-15814.193 grad(E)=18.152 E(BOND)=1035.960 E(ANGL)=634.469 | | E(DIHE)=2248.357 E(IMPR)=163.336 E(VDW )=1338.259 E(ELEC)=-21267.976 | | E(HARM)=0.000 E(CDIH)=7.446 E(NCS )=0.000 E(NOE )=25.956 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.563 E(kin)=26.192 temperature=1.768 | | Etotal =102.436 grad(E)=0.324 E(BOND)=21.122 E(ANGL)=21.068 | | E(DIHE)=5.094 E(IMPR)=9.155 E(VDW )=42.810 E(ELEC)=108.159 | | E(HARM)=0.000 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=2.366 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.00129 -0.02095 0.00882 ang. mom. [amu A/ps] : 4800.83370 -35712.95337 -19265.56482 kin. ener. [Kcal/mol] : 0.15403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-14337.419 E(kin)=1478.693 temperature=99.794 | | Etotal =-15816.111 grad(E)=18.266 E(BOND)=1034.953 E(ANGL)=683.455 | | E(DIHE)=2252.890 E(IMPR)=158.994 E(VDW )=1320.359 E(ELEC)=-21299.964 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=28.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14760.484 E(kin)=1503.237 temperature=101.450 | | Etotal =-16263.722 grad(E)=16.419 E(BOND)=951.841 E(ANGL)=564.850 | | E(DIHE)=2255.235 E(IMPR)=147.077 E(VDW )=1389.088 E(ELEC)=-21604.677 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=27.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14593.148 E(kin)=1533.502 temperature=103.493 | | Etotal =-16126.650 grad(E)=16.863 E(BOND)=960.332 E(ANGL)=584.934 | | E(DIHE)=2253.407 E(IMPR)=151.988 E(VDW )=1324.149 E(ELEC)=-21433.226 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=25.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.271 E(kin)=27.860 temperature=1.880 | | Etotal =117.536 grad(E)=0.423 E(BOND)=23.050 E(ANGL)=24.735 | | E(DIHE)=1.945 E(IMPR)=4.828 E(VDW )=30.056 E(ELEC)=99.375 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=0.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14848.388 E(kin)=1458.043 temperature=98.400 | | Etotal =-16306.431 grad(E)=16.255 E(BOND)=952.005 E(ANGL)=554.426 | | E(DIHE)=2248.965 E(IMPR)=140.703 E(VDW )=1490.196 E(ELEC)=-21726.475 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=25.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14815.935 E(kin)=1491.259 temperature=100.642 | | Etotal =-16307.194 grad(E)=16.266 E(BOND)=945.883 E(ANGL)=542.798 | | E(DIHE)=2255.994 E(IMPR)=138.609 E(VDW )=1453.939 E(ELEC)=-21675.763 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=24.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.815 E(kin)=14.688 temperature=0.991 | | Etotal =24.704 grad(E)=0.159 E(BOND)=16.967 E(ANGL)=9.778 | | E(DIHE)=5.947 E(IMPR)=5.150 E(VDW )=33.357 E(ELEC)=47.909 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=1.786 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14704.542 E(kin)=1512.380 temperature=102.067 | | Etotal =-16216.922 grad(E)=16.564 E(BOND)=953.108 E(ANGL)=563.866 | | E(DIHE)=2254.700 E(IMPR)=145.298 E(VDW )=1389.044 E(ELEC)=-21554.494 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=25.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.499 E(kin)=30.693 temperature=2.071 | | Etotal =123.942 grad(E)=0.437 E(BOND)=21.489 E(ANGL)=28.241 | | E(DIHE)=4.610 E(IMPR)=8.346 E(VDW )=72.245 E(ELEC)=144.192 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=1.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14834.740 E(kin)=1505.381 temperature=101.595 | | Etotal =-16340.121 grad(E)=15.824 E(BOND)=919.767 E(ANGL)=534.934 | | E(DIHE)=2243.878 E(IMPR)=141.401 E(VDW )=1406.559 E(ELEC)=-21620.714 | | E(HARM)=0.000 E(CDIH)=10.668 E(NCS )=0.000 E(NOE )=23.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14848.548 E(kin)=1481.031 temperature=99.952 | | Etotal =-16329.578 grad(E)=16.145 E(BOND)=940.138 E(ANGL)=543.310 | | E(DIHE)=2247.402 E(IMPR)=140.864 E(VDW )=1450.243 E(ELEC)=-21684.178 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=25.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.501 E(kin)=12.863 temperature=0.868 | | Etotal =15.108 grad(E)=0.154 E(BOND)=15.661 E(ANGL)=7.778 | | E(DIHE)=3.228 E(IMPR)=4.854 E(VDW )=25.105 E(ELEC)=34.272 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=2.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14752.544 E(kin)=1501.931 temperature=101.362 | | Etotal =-16254.474 grad(E)=16.425 E(BOND)=948.785 E(ANGL)=557.014 | | E(DIHE)=2252.268 E(IMPR)=143.820 E(VDW )=1409.444 E(ELEC)=-21597.722 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=25.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.335 E(kin)=30.027 temperature=2.026 | | Etotal =114.619 grad(E)=0.417 E(BOND)=20.664 E(ANGL)=25.412 | | E(DIHE)=5.429 E(IMPR)=7.659 E(VDW )=67.246 E(ELEC)=134.126 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14848.660 E(kin)=1485.117 temperature=100.227 | | Etotal =-16333.778 grad(E)=15.992 E(BOND)=945.965 E(ANGL)=550.050 | | E(DIHE)=2249.277 E(IMPR)=141.590 E(VDW )=1384.418 E(ELEC)=-21635.311 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=22.787 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14848.570 E(kin)=1482.970 temperature=100.082 | | Etotal =-16331.539 grad(E)=16.133 E(BOND)=935.362 E(ANGL)=545.552 | | E(DIHE)=2249.999 E(IMPR)=142.236 E(VDW )=1410.646 E(ELEC)=-21645.582 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=23.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.723 E(kin)=9.479 temperature=0.640 | | Etotal =10.560 grad(E)=0.151 E(BOND)=14.592 E(ANGL)=11.286 | | E(DIHE)=5.718 E(IMPR)=5.261 E(VDW )=16.113 E(ELEC)=19.606 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=1.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14776.550 E(kin)=1497.190 temperature=101.042 | | Etotal =-16273.740 grad(E)=16.352 E(BOND)=945.429 E(ANGL)=554.148 | | E(DIHE)=2251.700 E(IMPR)=143.424 E(VDW )=1409.744 E(ELEC)=-21609.687 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=24.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.857 E(kin)=27.678 temperature=1.868 | | Etotal =104.855 grad(E)=0.390 E(BOND)=20.181 E(ANGL)=23.255 | | E(DIHE)=5.590 E(IMPR)=7.169 E(VDW )=58.793 E(ELEC)=118.397 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=1.979 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.01410 -0.00488 0.00677 ang. mom. [amu A/ps] : -59636.12276 49572.19231 -6351.58923 kin. ener. [Kcal/mol] : 0.07977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-15214.595 E(kin)=1119.183 temperature=75.531 | | Etotal =-16333.778 grad(E)=15.992 E(BOND)=945.965 E(ANGL)=550.050 | | E(DIHE)=2249.277 E(IMPR)=141.590 E(VDW )=1384.418 E(ELEC)=-21635.311 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=22.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15599.271 E(kin)=1138.916 temperature=76.863 | | Etotal =-16738.187 grad(E)=13.990 E(BOND)=861.184 E(ANGL)=455.787 | | E(DIHE)=2240.637 E(IMPR)=128.707 E(VDW )=1444.301 E(ELEC)=-21903.665 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=28.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15456.196 E(kin)=1158.323 temperature=78.173 | | Etotal =-16614.519 grad(E)=14.551 E(BOND)=868.489 E(ANGL)=485.327 | | E(DIHE)=2247.147 E(IMPR)=129.709 E(VDW )=1382.988 E(ELEC)=-21759.145 | | E(HARM)=0.000 E(CDIH)=6.476 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)=120.205 E(kin)=26.974 temperature=1.820 | | Etotal =101.436 grad(E)=0.449 E(BOND)=20.587 E(ANGL)=23.962 | | E(DIHE)=6.484 E(IMPR)=4.240 E(VDW )=32.538 E(ELEC)=88.356 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=1.478 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15643.514 E(kin)=1107.488 temperature=74.742 | | Etotal =-16751.002 grad(E)=13.987 E(BOND)=872.149 E(ANGL)=485.534 | | E(DIHE)=2244.176 E(IMPR)=124.680 E(VDW )=1532.243 E(ELEC)=-22035.923 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=19.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15621.034 E(kin)=1115.923 temperature=75.311 | | Etotal =-16736.957 grad(E)=14.054 E(BOND)=859.199 E(ANGL)=468.290 | | E(DIHE)=2243.541 E(IMPR)=125.590 E(VDW )=1500.486 E(ELEC)=-21966.571 | | E(HARM)=0.000 E(CDIH)=7.014 E(NCS )=0.000 E(NOE )=25.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.129 E(kin)=11.951 temperature=0.807 | | Etotal =15.604 grad(E)=0.172 E(BOND)=16.405 E(ANGL)=8.991 | | E(DIHE)=2.162 E(IMPR)=3.851 E(VDW )=28.217 E(ELEC)=42.020 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=3.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15538.615 E(kin)=1137.123 temperature=76.742 | | Etotal =-16675.738 grad(E)=14.303 E(BOND)=863.844 E(ANGL)=476.809 | | E(DIHE)=2245.344 E(IMPR)=127.649 E(VDW )=1441.737 E(ELEC)=-21862.858 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=24.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.612 E(kin)=29.743 temperature=2.007 | | Etotal =94.943 grad(E)=0.421 E(BOND)=19.184 E(ANGL)=20.002 | | E(DIHE)=5.158 E(IMPR)=4.544 E(VDW )=66.173 E(ELEC)=124.670 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=2.429 | | 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 657695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15658.496 E(kin)=1119.369 temperature=75.544 | | Etotal =-16777.865 grad(E)=13.899 E(BOND)=863.681 E(ANGL)=478.939 | | E(DIHE)=2240.434 E(IMPR)=128.120 E(VDW )=1475.695 E(ELEC)=-21995.430 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=23.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15661.079 E(kin)=1113.516 temperature=75.149 | | Etotal =-16774.595 grad(E)=13.925 E(BOND)=853.237 E(ANGL)=466.057 | | E(DIHE)=2246.393 E(IMPR)=126.475 E(VDW )=1502.877 E(ELEC)=-21999.401 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=22.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.685 E(kin)=9.554 temperature=0.645 | | Etotal =9.675 grad(E)=0.130 E(BOND)=17.045 E(ANGL)=10.344 | | E(DIHE)=3.670 E(IMPR)=3.905 E(VDW )=19.280 E(ELEC)=18.352 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=1.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15579.436 E(kin)=1129.254 temperature=76.211 | | Etotal =-16708.690 grad(E)=14.177 E(BOND)=860.309 E(ANGL)=473.225 | | E(DIHE)=2245.694 E(IMPR)=127.258 E(VDW )=1462.117 E(ELEC)=-21908.372 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=24.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.835 E(kin)=27.277 temperature=1.841 | | Etotal =90.622 grad(E)=0.394 E(BOND)=19.163 E(ANGL)=18.113 | | E(DIHE)=4.741 E(IMPR)=4.376 E(VDW )=62.240 E(ELEC)=120.901 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.336 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15624.657 E(kin)=1099.030 temperature=74.171 | | Etotal =-16723.687 grad(E)=14.202 E(BOND)=865.943 E(ANGL)=475.151 | | E(DIHE)=2236.709 E(IMPR)=135.034 E(VDW )=1423.468 E(ELEC)=-21897.670 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=30.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15646.086 E(kin)=1106.810 temperature=74.696 | | Etotal =-16752.896 grad(E)=13.975 E(BOND)=852.163 E(ANGL)=469.333 | | E(DIHE)=2238.796 E(IMPR)=128.182 E(VDW )=1437.676 E(ELEC)=-21910.982 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=25.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.529 E(kin)=7.554 temperature=0.510 | | Etotal =16.334 grad(E)=0.123 E(BOND)=16.244 E(ANGL)=9.246 | | E(DIHE)=1.979 E(IMPR)=4.613 E(VDW )=16.980 E(ELEC)=29.795 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=2.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15596.099 E(kin)=1123.643 temperature=75.832 | | Etotal =-16719.742 grad(E)=14.126 E(BOND)=858.272 E(ANGL)=472.252 | | E(DIHE)=2243.969 E(IMPR)=127.489 E(VDW )=1456.007 E(ELEC)=-21909.025 | | E(HARM)=0.000 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=24.648 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.115 E(kin)=25.821 temperature=1.743 | | Etotal =81.193 grad(E)=0.358 E(BOND)=18.810 E(ANGL)=16.440 | | E(DIHE)=5.173 E(IMPR)=4.455 E(VDW )=55.583 E(ELEC)=105.764 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=2.410 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : 0.00279 0.00100 -0.01865 ang. mom. [amu A/ps] : 10975.20423 -25314.80051 -52988.81182 kin. ener. [Kcal/mol] : 0.10591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-15980.201 E(kin)=743.486 temperature=50.176 | | Etotal =-16723.687 grad(E)=14.202 E(BOND)=865.943 E(ANGL)=475.151 | | E(DIHE)=2236.709 E(IMPR)=135.034 E(VDW )=1423.468 E(ELEC)=-21897.670 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=30.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16401.902 E(kin)=754.727 temperature=50.935 | | Etotal =-17156.629 grad(E)=11.388 E(BOND)=772.168 E(ANGL)=398.696 | | E(DIHE)=2240.099 E(IMPR)=106.140 E(VDW )=1464.550 E(ELEC)=-22167.199 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=22.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16245.760 E(kin)=792.085 temperature=53.456 | | Etotal =-17037.846 grad(E)=11.963 E(BOND)=779.594 E(ANGL)=404.927 | | E(DIHE)=2238.611 E(IMPR)=113.755 E(VDW )=1419.843 E(ELEC)=-22023.371 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=23.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.048 E(kin)=28.563 temperature=1.928 | | Etotal =106.388 grad(E)=0.587 E(BOND)=18.179 E(ANGL)=17.755 | | E(DIHE)=1.410 E(IMPR)=4.652 E(VDW )=17.732 E(ELEC)=89.173 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=2.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16451.814 E(kin)=735.586 temperature=49.643 | | Etotal =-17187.400 grad(E)=11.254 E(BOND)=786.574 E(ANGL)=394.640 | | E(DIHE)=2234.945 E(IMPR)=102.681 E(VDW )=1580.669 E(ELEC)=-22316.610 | | E(HARM)=0.000 E(CDIH)=6.179 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16434.827 E(kin)=746.426 temperature=50.375 | | Etotal =-17181.253 grad(E)=11.287 E(BOND)=764.940 E(ANGL)=387.497 | | E(DIHE)=2239.113 E(IMPR)=107.165 E(VDW )=1547.665 E(ELEC)=-22257.384 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=23.828 | | 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)=15.546 E(kin)=10.445 temperature=0.705 | | Etotal =16.410 grad(E)=0.262 E(BOND)=11.262 E(ANGL)=8.235 | | E(DIHE)=3.898 E(IMPR)=3.082 E(VDW )=30.142 E(ELEC)=38.305 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=1.039 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16340.294 E(kin)=769.255 temperature=51.915 | | Etotal =-17109.549 grad(E)=11.625 E(BOND)=772.267 E(ANGL)=396.212 | | E(DIHE)=2238.862 E(IMPR)=110.460 E(VDW )=1483.754 E(ELEC)=-22140.378 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=23.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.360 E(kin)=31.363 temperature=2.117 | | Etotal =104.572 grad(E)=0.566 E(BOND)=16.803 E(ANGL)=16.355 | | E(DIHE)=2.942 E(IMPR)=5.141 E(VDW )=68.528 E(ELEC)=135.647 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=1.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16438.913 E(kin)=753.946 temperature=50.882 | | Etotal =-17192.860 grad(E)=11.028 E(BOND)=761.729 E(ANGL)=372.184 | | E(DIHE)=2233.475 E(IMPR)=108.541 E(VDW )=1515.232 E(ELEC)=-22215.442 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=26.153 | | 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)=-16444.689 E(kin)=739.624 temperature=49.916 | | Etotal =-17184.313 grad(E)=11.240 E(BOND)=764.870 E(ANGL)=383.039 | | E(DIHE)=2233.597 E(IMPR)=108.173 E(VDW )=1559.385 E(ELEC)=-22262.705 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=23.637 | | 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)=5.679 E(kin)=6.588 temperature=0.445 | | Etotal =8.304 grad(E)=0.119 E(BOND)=10.790 E(ANGL)=8.083 | | E(DIHE)=1.973 E(IMPR)=2.859 E(VDW )=20.235 E(ELEC)=31.667 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=1.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16375.092 E(kin)=759.378 temperature=51.249 | | Etotal =-17134.470 grad(E)=11.497 E(BOND)=769.801 E(ANGL)=391.821 | | E(DIHE)=2237.107 E(IMPR)=109.697 E(VDW )=1508.964 E(ELEC)=-22181.153 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=23.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.052 E(kin)=29.417 temperature=1.985 | | Etotal =92.495 grad(E)=0.501 E(BOND)=15.466 E(ANGL)=15.448 | | E(DIHE)=3.637 E(IMPR)=4.637 E(VDW )=67.367 E(ELEC)=126.200 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=1.640 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16404.776 E(kin)=730.899 temperature=49.327 | | Etotal =-17135.675 grad(E)=11.546 E(BOND)=778.747 E(ANGL)=392.137 | | E(DIHE)=2237.754 E(IMPR)=109.487 E(VDW )=1456.676 E(ELEC)=-22138.707 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16427.615 E(kin)=736.386 temperature=49.697 | | Etotal =-17164.002 grad(E)=11.309 E(BOND)=759.336 E(ANGL)=380.887 | | E(DIHE)=2237.665 E(IMPR)=107.051 E(VDW )=1466.273 E(ELEC)=-22143.496 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=22.894 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.226 E(kin)=5.879 temperature=0.397 | | Etotal =14.249 grad(E)=0.106 E(BOND)=8.759 E(ANGL)=7.868 | | E(DIHE)=4.994 E(IMPR)=2.180 E(VDW )=17.832 E(ELEC)=25.548 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=1.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16388.223 E(kin)=753.630 temperature=50.861 | | Etotal =-17141.853 grad(E)=11.450 E(BOND)=767.185 E(ANGL)=389.088 | | E(DIHE)=2237.247 E(IMPR)=109.036 E(VDW )=1498.291 E(ELEC)=-22171.739 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=23.397 | | 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 200 steps ----------------------- | E(kin)+E(total)=104.886 E(kin)=27.510 temperature=1.857 | | Etotal =81.430 grad(E)=0.445 E(BOND)=14.802 E(ANGL)=14.727 | | E(DIHE)=4.027 E(IMPR)=4.316 E(VDW )=61.847 E(ELEC)=111.238 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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 4971 SELRPN: 849 atoms have been selected out of 4971 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 4971 SELRPN: 849 atoms have been selected out of 4971 SELRPN: 849 atoms have been selected out of 4971 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 SELRPN: 4971 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 SELRPN: 5 atoms have been selected out of 4971 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 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 SELRPN: 7 atoms have been selected out of 4971 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 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 SELRPN: 6 atoms have been selected out of 4971 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 95 atoms have been selected out of 4971 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 SELRPN: 102 atoms have been selected out of 4971 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4971 atoms have been selected out of 4971 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= 14913 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 velocity [A/ps] : -0.00718 0.00526 -0.00152 ang. mom. [amu A/ps] : -982.22118 -58796.15853 32275.02124 kin. ener. [Kcal/mol] : 0.02422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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)=-16768.561 E(kin)=367.113 temperature=24.776 | | Etotal =-17135.675 grad(E)=11.546 E(BOND)=778.747 E(ANGL)=392.137 | | E(DIHE)=2237.754 E(IMPR)=109.487 E(VDW )=1456.676 E(ELEC)=-22138.707 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17180.540 E(kin)=388.643 temperature=26.229 | | Etotal =-17569.183 grad(E)=7.868 E(BOND)=673.530 E(ANGL)=299.820 | | E(DIHE)=2229.906 E(IMPR)=88.015 E(VDW )=1512.331 E(ELEC)=-22399.864 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=21.348 | | 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)=-17030.975 E(kin)=420.637 temperature=28.388 | | Etotal =-17451.612 grad(E)=8.704 E(BOND)=682.300 E(ANGL)=317.070 | | E(DIHE)=2236.841 E(IMPR)=90.925 E(VDW )=1463.939 E(ELEC)=-22270.121 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=21.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.171 E(kin)=28.162 temperature=1.901 | | Etotal =102.257 grad(E)=0.701 E(BOND)=19.283 E(ANGL)=20.273 | | E(DIHE)=4.427 E(IMPR)=2.693 E(VDW )=20.148 E(ELEC)=81.525 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=0.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17227.023 E(kin)=367.252 temperature=24.785 | | Etotal =-17594.274 grad(E)=7.698 E(BOND)=680.708 E(ANGL)=302.149 | | E(DIHE)=2227.314 E(IMPR)=89.057 E(VDW )=1593.493 E(ELEC)=-22515.788 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=22.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17208.098 E(kin)=375.556 temperature=25.345 | | Etotal =-17583.653 grad(E)=7.845 E(BOND)=672.285 E(ANGL)=303.696 | | E(DIHE)=2228.874 E(IMPR)=88.141 E(VDW )=1571.708 E(ELEC)=-22475.133 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=21.576 | | 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)=13.344 E(kin)=7.630 temperature=0.515 | | Etotal =13.894 grad(E)=0.212 E(BOND)=12.067 E(ANGL)=5.629 | | E(DIHE)=2.107 E(IMPR)=1.768 E(VDW )=23.266 E(ELEC)=39.057 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=0.550 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17119.536 E(kin)=398.096 temperature=26.867 | | Etotal =-17517.632 grad(E)=8.275 E(BOND)=677.292 E(ANGL)=310.383 | | E(DIHE)=2232.858 E(IMPR)=89.533 E(VDW )=1517.824 E(ELEC)=-22372.627 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=21.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.563 E(kin)=30.557 temperature=2.062 | | Etotal =98.405 grad(E)=0.673 E(BOND)=16.846 E(ANGL)=16.311 | | E(DIHE)=5.281 E(IMPR)=2.670 E(VDW )=58.113 E(ELEC)=120.803 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=0.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17219.948 E(kin)=375.500 temperature=25.342 | | Etotal =-17595.448 grad(E)=7.717 E(BOND)=669.544 E(ANGL)=303.472 | | E(DIHE)=2233.108 E(IMPR)=87.520 E(VDW )=1547.145 E(ELEC)=-22462.356 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=20.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17227.717 E(kin)=369.812 temperature=24.958 | | Etotal =-17597.529 grad(E)=7.753 E(BOND)=669.471 E(ANGL)=297.696 | | E(DIHE)=2232.700 E(IMPR)=87.411 E(VDW )=1585.646 E(ELEC)=-22498.193 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=22.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.094 E(kin)=5.763 temperature=0.389 | | Etotal =6.806 grad(E)=0.166 E(BOND)=9.516 E(ANGL)=4.481 | | E(DIHE)=2.440 E(IMPR)=1.993 E(VDW )=16.039 E(ELEC)=16.930 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=0.750 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17155.596 E(kin)=388.668 temperature=26.230 | | Etotal =-17544.265 grad(E)=8.101 E(BOND)=674.685 E(ANGL)=306.154 | | E(DIHE)=2232.805 E(IMPR)=88.826 E(VDW )=1540.431 E(ELEC)=-22414.482 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=21.913 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.519 E(kin)=28.484 temperature=1.922 | | Etotal =88.824 grad(E)=0.609 E(BOND)=15.264 E(ANGL)=14.827 | | E(DIHE)=4.537 E(IMPR)=2.660 E(VDW )=57.960 E(ELEC)=115.448 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=0.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17187.583 E(kin)=363.569 temperature=24.536 | | Etotal =-17551.152 grad(E)=8.274 E(BOND)=679.075 E(ANGL)=318.567 | | E(DIHE)=2225.478 E(IMPR)=91.000 E(VDW )=1539.188 E(ELEC)=-22436.542 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=25.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17209.761 E(kin)=366.463 temperature=24.732 | | Etotal =-17576.224 grad(E)=7.847 E(BOND)=667.476 E(ANGL)=304.737 | | E(DIHE)=2228.484 E(IMPR)=87.457 E(VDW )=1524.725 E(ELEC)=-22416.878 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=21.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.001 E(kin)=4.537 temperature=0.306 | | Etotal =12.664 grad(E)=0.156 E(BOND)=8.983 E(ANGL)=4.761 | | E(DIHE)=2.590 E(IMPR)=1.848 E(VDW )=9.642 E(ELEC)=19.271 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=1.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17169.138 E(kin)=383.117 temperature=25.856 | | Etotal =-17552.254 grad(E)=8.037 E(BOND)=672.883 E(ANGL)=305.800 | | E(DIHE)=2231.725 E(IMPR)=88.484 E(VDW )=1536.505 E(ELEC)=-22415.081 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=21.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.035 E(kin)=26.573 temperature=1.793 | | Etotal =78.415 grad(E)=0.545 E(BOND)=14.306 E(ANGL)=13.073 | | E(DIHE)=4.540 E(IMPR)=2.552 E(VDW )=50.883 E(ELEC)=100.449 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.150 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 16.41657 7.94009 20.57351 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= 14913 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17551.152 grad(E)=8.274 E(BOND)=679.075 E(ANGL)=318.567 | | E(DIHE)=2225.478 E(IMPR)=91.000 E(VDW )=1539.188 E(ELEC)=-22436.542 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=25.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17559.269 grad(E)=7.962 E(BOND)=675.399 E(ANGL)=315.157 | | E(DIHE)=2225.447 E(IMPR)=89.949 E(VDW )=1539.058 E(ELEC)=-22436.323 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=25.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17618.168 grad(E)=5.541 E(BOND)=646.856 E(ANGL)=290.259 | | E(DIHE)=2225.213 E(IMPR)=84.118 E(VDW )=1537.971 E(ELEC)=-22434.358 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=25.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17659.990 grad(E)=5.515 E(BOND)=615.983 E(ANGL)=271.753 | | E(DIHE)=2225.018 E(IMPR)=90.216 E(VDW )=1536.403 E(ELEC)=-22430.812 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=25.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17670.868 grad(E)=7.981 E(BOND)=596.181 E(ANGL)=269.514 | | E(DIHE)=2225.147 E(IMPR)=101.995 E(VDW )=1534.848 E(ELEC)=-22429.573 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=25.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17687.225 grad(E)=3.801 E(BOND)=601.623 E(ANGL)=268.767 | | E(DIHE)=2225.052 E(IMPR)=80.797 E(VDW )=1535.460 E(ELEC)=-22430.110 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=25.408 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17708.187 grad(E)=2.593 E(BOND)=592.064 E(ANGL)=263.032 | | E(DIHE)=2225.057 E(IMPR)=77.553 E(VDW )=1534.804 E(ELEC)=-22431.612 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=25.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17721.327 grad(E)=2.836 E(BOND)=586.801 E(ANGL)=257.775 | | E(DIHE)=2225.219 E(IMPR)=78.463 E(VDW )=1533.951 E(ELEC)=-22434.090 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=24.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17727.409 grad(E)=4.929 E(BOND)=585.316 E(ANGL)=254.715 | | E(DIHE)=2225.100 E(IMPR)=84.080 E(VDW )=1532.383 E(ELEC)=-22438.886 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=24.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17732.629 grad(E)=2.702 E(BOND)=584.644 E(ANGL)=255.116 | | E(DIHE)=2225.071 E(IMPR)=76.374 E(VDW )=1532.970 E(ELEC)=-22436.941 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=24.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17743.784 grad(E)=2.597 E(BOND)=582.157 E(ANGL)=252.795 | | E(DIHE)=2224.890 E(IMPR)=75.592 E(VDW )=1531.225 E(ELEC)=-22440.115 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=24.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17743.870 grad(E)=2.834 E(BOND)=582.114 E(ANGL)=252.683 | | E(DIHE)=2224.879 E(IMPR)=76.172 E(VDW )=1531.068 E(ELEC)=-22440.419 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=23.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17758.141 grad(E)=2.196 E(BOND)=580.197 E(ANGL)=249.977 | | E(DIHE)=2224.725 E(IMPR)=73.733 E(VDW )=1528.425 E(ELEC)=-22444.285 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=23.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17759.260 grad(E)=2.819 E(BOND)=580.631 E(ANGL)=249.658 | | E(DIHE)=2224.705 E(IMPR)=75.015 E(VDW )=1527.536 E(ELEC)=-22445.704 | | E(HARM)=0.000 E(CDIH)=5.627 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17767.306 grad(E)=3.679 E(BOND)=581.908 E(ANGL)=247.522 | | E(DIHE)=2225.243 E(IMPR)=78.194 E(VDW )=1524.066 E(ELEC)=-22452.395 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=22.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17769.608 grad(E)=2.332 E(BOND)=580.665 E(ANGL)=247.689 | | E(DIHE)=2225.047 E(IMPR)=73.783 E(VDW )=1525.093 E(ELEC)=-22450.261 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=22.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.412 grad(E)=1.681 E(BOND)=580.022 E(ANGL)=245.440 | | E(DIHE)=2225.049 E(IMPR)=72.436 E(VDW )=1523.492 E(ELEC)=-22454.878 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=22.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17784.527 grad(E)=2.422 E(BOND)=582.109 E(ANGL)=244.487 | | E(DIHE)=2225.166 E(IMPR)=73.989 E(VDW )=1521.972 E(ELEC)=-22459.951 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=22.174 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17799.989 grad(E)=2.653 E(BOND)=582.933 E(ANGL)=243.568 | | E(DIHE)=2224.869 E(IMPR)=74.818 E(VDW )=1519.677 E(ELEC)=-22473.025 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=21.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17800.009 grad(E)=2.751 E(BOND)=583.107 E(ANGL)=243.643 | | E(DIHE)=2224.862 E(IMPR)=75.123 E(VDW )=1519.613 E(ELEC)=-22473.512 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=21.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17805.705 grad(E)=4.364 E(BOND)=586.405 E(ANGL)=244.236 | | E(DIHE)=2224.975 E(IMPR)=80.663 E(VDW )=1518.373 E(ELEC)=-22487.201 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=21.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17809.493 grad(E)=2.454 E(BOND)=583.962 E(ANGL)=243.442 | | E(DIHE)=2224.908 E(IMPR)=74.467 E(VDW )=1518.694 E(ELEC)=-22481.915 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=21.446 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.075 grad(E)=1.501 E(BOND)=584.357 E(ANGL)=241.652 | | E(DIHE)=2225.164 E(IMPR)=72.400 E(VDW )=1518.150 E(ELEC)=-22487.630 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=21.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.824 grad(E)=1.843 E(BOND)=585.395 E(ANGL)=241.400 | | E(DIHE)=2225.273 E(IMPR)=72.988 E(VDW )=1518.041 E(ELEC)=-22489.726 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=21.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17824.710 grad(E)=2.254 E(BOND)=585.174 E(ANGL)=239.561 | | E(DIHE)=2225.305 E(IMPR)=73.553 E(VDW )=1517.497 E(ELEC)=-22492.502 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=21.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17824.842 grad(E)=1.922 E(BOND)=585.055 E(ANGL)=239.729 | | E(DIHE)=2225.296 E(IMPR)=72.920 E(VDW )=1517.558 E(ELEC)=-22492.116 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=21.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.605 grad(E)=1.654 E(BOND)=584.289 E(ANGL)=238.235 | | E(DIHE)=2225.247 E(IMPR)=72.245 E(VDW )=1517.157 E(ELEC)=-22494.398 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=21.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17830.735 grad(E)=1.913 E(BOND)=584.351 E(ANGL)=238.088 | | E(DIHE)=2225.243 E(IMPR)=72.664 E(VDW )=1517.107 E(ELEC)=-22494.795 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=21.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.609 grad(E)=1.721 E(BOND)=583.237 E(ANGL)=237.108 | | E(DIHE)=2225.369 E(IMPR)=72.033 E(VDW )=1516.669 E(ELEC)=-22498.652 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=21.283 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17837.832 grad(E)=2.051 E(BOND)=583.252 E(ANGL)=237.087 | | E(DIHE)=2225.404 E(IMPR)=72.654 E(VDW )=1516.613 E(ELEC)=-22499.480 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=21.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17844.752 grad(E)=1.796 E(BOND)=582.442 E(ANGL)=237.419 | | E(DIHE)=2225.609 E(IMPR)=71.527 E(VDW )=1516.432 E(ELEC)=-22505.077 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=21.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17844.757 grad(E)=1.752 E(BOND)=582.423 E(ANGL)=237.385 | | E(DIHE)=2225.603 E(IMPR)=71.455 E(VDW )=1516.431 E(ELEC)=-22504.942 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=21.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17850.590 grad(E)=1.180 E(BOND)=581.450 E(ANGL)=237.070 | | E(DIHE)=2225.371 E(IMPR)=70.594 E(VDW )=1516.400 E(ELEC)=-22508.666 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=21.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17850.733 grad(E)=1.358 E(BOND)=581.544 E(ANGL)=237.157 | | E(DIHE)=2225.339 E(IMPR)=70.900 E(VDW )=1516.422 E(ELEC)=-22509.348 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=21.640 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17855.154 grad(E)=1.194 E(BOND)=580.419 E(ANGL)=235.878 | | E(DIHE)=2225.532 E(IMPR)=70.133 E(VDW )=1516.675 E(ELEC)=-22511.190 | | E(HARM)=0.000 E(CDIH)=5.628 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17855.402 grad(E)=1.497 E(BOND)=580.376 E(ANGL)=235.699 | | E(DIHE)=2225.597 E(IMPR)=70.437 E(VDW )=1516.778 E(ELEC)=-22511.739 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=21.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17858.501 grad(E)=2.517 E(BOND)=579.992 E(ANGL)=234.503 | | E(DIHE)=2225.718 E(IMPR)=72.104 E(VDW )=1517.417 E(ELEC)=-22515.678 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=21.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-17858.896 grad(E)=1.846 E(BOND)=579.935 E(ANGL)=234.693 | | E(DIHE)=2225.683 E(IMPR)=70.810 E(VDW )=1517.232 E(ELEC)=-22514.690 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=21.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17863.990 grad(E)=1.185 E(BOND)=580.171 E(ANGL)=234.056 | | E(DIHE)=2225.517 E(IMPR)=69.998 E(VDW )=1517.876 E(ELEC)=-22518.973 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=21.960 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17865.339 grad(E)=1.530 E(BOND)=581.241 E(ANGL)=234.126 | | E(DIHE)=2225.395 E(IMPR)=70.604 E(VDW )=1518.538 E(ELEC)=-22522.569 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=22.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17869.488 grad(E)=1.881 E(BOND)=582.410 E(ANGL)=234.105 | | E(DIHE)=2225.205 E(IMPR)=71.557 E(VDW )=1519.694 E(ELEC)=-22529.786 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=22.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17869.505 grad(E)=1.765 E(BOND)=582.291 E(ANGL)=234.078 | | E(DIHE)=2225.215 E(IMPR)=71.322 E(VDW )=1519.617 E(ELEC)=-22529.352 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=22.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17874.130 grad(E)=1.306 E(BOND)=583.657 E(ANGL)=234.275 | | E(DIHE)=2225.419 E(IMPR)=70.119 E(VDW )=1521.035 E(ELEC)=-22536.019 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=22.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17874.186 grad(E)=1.451 E(BOND)=583.965 E(ANGL)=234.375 | | E(DIHE)=2225.447 E(IMPR)=70.244 E(VDW )=1521.227 E(ELEC)=-22536.841 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=22.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17878.009 grad(E)=1.218 E(BOND)=583.870 E(ANGL)=233.714 | | E(DIHE)=2225.610 E(IMPR)=69.614 E(VDW )=1522.289 E(ELEC)=-22540.486 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=22.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17878.181 grad(E)=1.488 E(BOND)=584.024 E(ANGL)=233.648 | | E(DIHE)=2225.661 E(IMPR)=69.950 E(VDW )=1522.592 E(ELEC)=-22541.436 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=22.057 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17881.817 grad(E)=1.464 E(BOND)=583.753 E(ANGL)=233.014 | | E(DIHE)=2225.557 E(IMPR)=69.881 E(VDW )=1524.180 E(ELEC)=-22545.514 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=21.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17881.846 grad(E)=1.338 E(BOND)=583.693 E(ANGL)=233.017 | | E(DIHE)=2225.564 E(IMPR)=69.703 E(VDW )=1524.040 E(ELEC)=-22545.180 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=21.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17885.170 grad(E)=1.012 E(BOND)=583.805 E(ANGL)=232.769 | | E(DIHE)=2225.495 E(IMPR)=69.376 E(VDW )=1525.328 E(ELEC)=-22549.151 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=21.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17885.225 grad(E)=1.143 E(BOND)=583.926 E(ANGL)=232.796 | | E(DIHE)=2225.491 E(IMPR)=69.572 E(VDW )=1525.529 E(ELEC)=-22549.732 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=21.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17888.317 grad(E)=1.069 E(BOND)=583.881 E(ANGL)=232.735 | | E(DIHE)=2225.916 E(IMPR)=69.504 E(VDW )=1526.739 E(ELEC)=-22554.130 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=21.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17888.525 grad(E)=1.374 E(BOND)=584.095 E(ANGL)=232.874 | | E(DIHE)=2226.069 E(IMPR)=69.876 E(VDW )=1527.167 E(ELEC)=-22555.599 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=21.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17890.472 grad(E)=1.998 E(BOND)=583.593 E(ANGL)=232.926 | | E(DIHE)=2226.287 E(IMPR)=71.081 E(VDW )=1529.088 E(ELEC)=-22560.240 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=21.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17890.865 grad(E)=1.359 E(BOND)=583.608 E(ANGL)=232.817 | | E(DIHE)=2226.218 E(IMPR)=70.028 E(VDW )=1528.510 E(ELEC)=-22558.894 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=21.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17894.007 grad(E)=0.891 E(BOND)=582.240 E(ANGL)=232.346 | | E(DIHE)=2226.065 E(IMPR)=69.703 E(VDW )=1529.962 E(ELEC)=-22561.077 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=21.552 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17894.535 grad(E)=1.166 E(BOND)=581.832 E(ANGL)=232.334 | | E(DIHE)=2225.984 E(IMPR)=70.109 E(VDW )=1530.896 E(ELEC)=-22562.404 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=21.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17896.721 grad(E)=1.376 E(BOND)=580.503 E(ANGL)=231.641 | | E(DIHE)=2226.182 E(IMPR)=70.452 E(VDW )=1532.727 E(ELEC)=-22564.940 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=21.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17896.804 grad(E)=1.141 E(BOND)=580.635 E(ANGL)=231.691 | | E(DIHE)=2226.147 E(IMPR)=70.122 E(VDW )=1532.424 E(ELEC)=-22564.534 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=21.436 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17898.906 grad(E)=1.017 E(BOND)=580.064 E(ANGL)=231.319 | | E(DIHE)=2226.363 E(IMPR)=69.931 E(VDW )=1533.921 E(ELEC)=-22567.201 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=21.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17898.909 grad(E)=0.979 E(BOND)=580.065 E(ANGL)=231.320 | | E(DIHE)=2226.355 E(IMPR)=69.894 E(VDW )=1533.864 E(ELEC)=-22567.104 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=21.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17900.796 grad(E)=0.902 E(BOND)=580.391 E(ANGL)=231.379 | | E(DIHE)=2226.429 E(IMPR)=69.662 E(VDW )=1535.074 E(ELEC)=-22570.260 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=21.241 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17900.898 grad(E)=1.129 E(BOND)=580.586 E(ANGL)=231.460 | | E(DIHE)=2226.456 E(IMPR)=69.861 E(VDW )=1535.436 E(ELEC)=-22571.181 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=21.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17902.898 grad(E)=1.082 E(BOND)=581.622 E(ANGL)=231.452 | | E(DIHE)=2226.538 E(IMPR)=70.027 E(VDW )=1537.043 E(ELEC)=-22575.793 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=21.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17902.898 grad(E)=1.088 E(BOND)=581.630 E(ANGL)=231.453 | | E(DIHE)=2226.538 E(IMPR)=70.035 E(VDW )=1537.052 E(ELEC)=-22575.818 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=21.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17905.344 grad(E)=0.777 E(BOND)=582.155 E(ANGL)=230.718 | | E(DIHE)=2226.691 E(IMPR)=69.902 E(VDW )=1538.456 E(ELEC)=-22579.311 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=21.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17905.604 grad(E)=1.014 E(BOND)=582.611 E(ANGL)=230.545 | | E(DIHE)=2226.772 E(IMPR)=70.255 E(VDW )=1539.115 E(ELEC)=-22580.876 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=20.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17907.806 grad(E)=1.202 E(BOND)=582.805 E(ANGL)=229.799 | | E(DIHE)=2226.876 E(IMPR)=70.052 E(VDW )=1541.107 E(ELEC)=-22584.462 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=20.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17907.814 grad(E)=1.132 E(BOND)=582.760 E(ANGL)=229.819 | | E(DIHE)=2226.869 E(IMPR)=69.994 E(VDW )=1540.989 E(ELEC)=-22584.257 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=20.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17908.616 grad(E)=1.726 E(BOND)=583.514 E(ANGL)=229.855 | | E(DIHE)=2226.905 E(IMPR)=70.517 E(VDW )=1542.964 E(ELEC)=-22588.459 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=20.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17909.164 grad(E)=0.959 E(BOND)=583.092 E(ANGL)=229.763 | | E(DIHE)=2226.887 E(IMPR)=69.686 E(VDW )=1542.178 E(ELEC)=-22586.826 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=20.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-17910.683 grad(E)=0.678 E(BOND)=583.366 E(ANGL)=229.893 | | E(DIHE)=2226.941 E(IMPR)=69.274 E(VDW )=1543.108 E(ELEC)=-22589.314 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=20.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17911.397 grad(E)=0.932 E(BOND)=584.120 E(ANGL)=230.305 | | E(DIHE)=2227.023 E(IMPR)=69.285 E(VDW )=1544.361 E(ELEC)=-22592.546 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=20.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17912.954 grad(E)=1.309 E(BOND)=584.605 E(ANGL)=230.572 | | E(DIHE)=2227.202 E(IMPR)=69.538 E(VDW )=1546.445 E(ELEC)=-22597.374 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=20.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17913.070 grad(E)=1.018 E(BOND)=584.421 E(ANGL)=230.454 | | E(DIHE)=2227.161 E(IMPR)=69.210 E(VDW )=1545.998 E(ELEC)=-22596.369 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=20.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17914.829 grad(E)=0.777 E(BOND)=584.247 E(ANGL)=230.240 | | E(DIHE)=2227.142 E(IMPR)=69.170 E(VDW )=1547.723 E(ELEC)=-22599.430 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=20.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17914.834 grad(E)=0.817 E(BOND)=584.261 E(ANGL)=230.243 | | E(DIHE)=2227.141 E(IMPR)=69.216 E(VDW )=1547.820 E(ELEC)=-22599.597 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=20.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17916.334 grad(E)=0.709 E(BOND)=583.384 E(ANGL)=229.539 | | E(DIHE)=2227.348 E(IMPR)=69.142 E(VDW )=1549.087 E(ELEC)=-22600.895 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=20.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17916.491 grad(E)=0.959 E(BOND)=583.130 E(ANGL)=229.319 | | E(DIHE)=2227.445 E(IMPR)=69.358 E(VDW )=1549.666 E(ELEC)=-22601.470 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=20.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17917.558 grad(E)=1.210 E(BOND)=582.732 E(ANGL)=228.947 | | E(DIHE)=2227.599 E(IMPR)=69.624 E(VDW )=1551.670 E(ELEC)=-22604.195 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=21.057 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17917.712 grad(E)=0.857 E(BOND)=582.762 E(ANGL)=228.992 | | E(DIHE)=2227.557 E(IMPR)=69.261 E(VDW )=1551.134 E(ELEC)=-22603.481 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=21.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17919.038 grad(E)=0.590 E(BOND)=582.910 E(ANGL)=229.066 | | E(DIHE)=2227.536 E(IMPR)=69.009 E(VDW )=1552.398 E(ELEC)=-22606.044 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=21.101 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17919.224 grad(E)=0.782 E(BOND)=583.143 E(ANGL)=229.208 | | E(DIHE)=2227.531 E(IMPR)=69.113 E(VDW )=1553.098 E(ELEC)=-22607.428 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=21.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17920.379 grad(E)=0.973 E(BOND)=583.642 E(ANGL)=229.301 | | E(DIHE)=2227.576 E(IMPR)=69.142 E(VDW )=1554.961 E(ELEC)=-22611.222 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=21.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17920.387 grad(E)=0.894 E(BOND)=583.583 E(ANGL)=229.280 | | E(DIHE)=2227.571 E(IMPR)=69.080 E(VDW )=1554.813 E(ELEC)=-22610.925 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=21.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17921.450 grad(E)=0.899 E(BOND)=583.932 E(ANGL)=229.072 | | E(DIHE)=2227.739 E(IMPR)=69.097 E(VDW )=1556.686 E(ELEC)=-22614.268 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=21.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17921.458 grad(E)=0.825 E(BOND)=583.886 E(ANGL)=229.077 | | E(DIHE)=2227.725 E(IMPR)=69.037 E(VDW )=1556.535 E(ELEC)=-22614.003 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=21.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17922.673 grad(E)=0.634 E(BOND)=583.727 E(ANGL)=228.549 | | E(DIHE)=2227.872 E(IMPR)=68.833 E(VDW )=1558.169 E(ELEC)=-22616.109 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=21.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17922.816 grad(E)=0.850 E(BOND)=583.757 E(ANGL)=228.371 | | E(DIHE)=2227.948 E(IMPR)=68.970 E(VDW )=1558.964 E(ELEC)=-22617.116 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=21.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17923.810 grad(E)=1.100 E(BOND)=583.621 E(ANGL)=228.013 | | E(DIHE)=2227.969 E(IMPR)=69.247 E(VDW )=1561.398 E(ELEC)=-22620.327 | | E(HARM)=0.000 E(CDIH)=4.838 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17923.887 grad(E)=0.848 E(BOND)=583.594 E(ANGL)=228.052 | | E(DIHE)=2227.963 E(IMPR)=69.006 E(VDW )=1560.878 E(ELEC)=-22619.651 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=21.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17925.244 grad(E)=0.553 E(BOND)=583.959 E(ANGL)=228.202 | | E(DIHE)=2227.970 E(IMPR)=68.579 E(VDW )=1562.879 E(ELEC)=-22623.149 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=21.472 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17925.369 grad(E)=0.694 E(BOND)=584.231 E(ANGL)=228.354 | | E(DIHE)=2227.976 E(IMPR)=68.595 E(VDW )=1563.710 E(ELEC)=-22624.575 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=21.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17926.639 grad(E)=0.618 E(BOND)=584.850 E(ANGL)=228.280 | | E(DIHE)=2228.209 E(IMPR)=68.347 E(VDW )=1565.602 E(ELEC)=-22628.377 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=21.520 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17926.739 grad(E)=0.807 E(BOND)=585.202 E(ANGL)=228.335 | | E(DIHE)=2228.299 E(IMPR)=68.391 E(VDW )=1566.314 E(ELEC)=-22629.783 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=21.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17927.225 grad(E)=1.406 E(BOND)=585.847 E(ANGL)=228.298 | | E(DIHE)=2228.420 E(IMPR)=68.714 E(VDW )=1568.771 E(ELEC)=-22633.831 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=21.547 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17927.572 grad(E)=0.793 E(BOND)=585.514 E(ANGL)=228.264 | | E(DIHE)=2228.371 E(IMPR)=68.195 E(VDW )=1567.797 E(ELEC)=-22632.245 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=21.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17928.672 grad(E)=0.605 E(BOND)=585.352 E(ANGL)=227.985 | | E(DIHE)=2228.330 E(IMPR)=68.100 E(VDW )=1569.118 E(ELEC)=-22634.026 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=21.538 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17928.848 grad(E)=0.841 E(BOND)=585.395 E(ANGL)=227.909 | | E(DIHE)=2228.310 E(IMPR)=68.259 E(VDW )=1569.912 E(ELEC)=-22635.076 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=21.538 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17929.811 grad(E)=1.025 E(BOND)=585.396 E(ANGL)=227.626 | | E(DIHE)=2228.366 E(IMPR)=68.475 E(VDW )=1572.121 E(ELEC)=-22638.175 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=21.498 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17929.872 grad(E)=0.807 E(BOND)=585.355 E(ANGL)=227.650 | | E(DIHE)=2228.353 E(IMPR)=68.265 E(VDW )=1571.680 E(ELEC)=-22637.566 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=21.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17931.076 grad(E)=0.592 E(BOND)=585.282 E(ANGL)=227.563 | | E(DIHE)=2228.426 E(IMPR)=68.082 E(VDW )=1573.436 E(ELEC)=-22640.258 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=21.447 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17931.168 grad(E)=0.752 E(BOND)=585.354 E(ANGL)=227.595 | | E(DIHE)=2228.456 E(IMPR)=68.172 E(VDW )=1574.084 E(ELEC)=-22641.235 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=21.427 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17932.104 grad(E)=0.904 E(BOND)=585.359 E(ANGL)=228.156 | | E(DIHE)=2228.453 E(IMPR)=68.135 E(VDW )=1576.194 E(ELEC)=-22644.805 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=21.362 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17932.130 grad(E)=0.769 E(BOND)=585.326 E(ANGL)=228.055 | | E(DIHE)=2228.452 E(IMPR)=68.042 E(VDW )=1575.891 E(ELEC)=-22644.299 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=21.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17932.998 grad(E)=0.744 E(BOND)=585.036 E(ANGL)=228.650 | | E(DIHE)=2228.467 E(IMPR)=67.863 E(VDW )=1577.762 E(ELEC)=-22647.134 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=21.328 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17933.006 grad(E)=0.675 E(BOND)=585.044 E(ANGL)=228.586 | | E(DIHE)=2228.465 E(IMPR)=67.828 E(VDW )=1577.595 E(ELEC)=-22646.883 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=21.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17933.908 grad(E)=0.462 E(BOND)=584.517 E(ANGL)=228.444 | | E(DIHE)=2228.477 E(IMPR)=67.755 E(VDW )=1578.925 E(ELEC)=-22648.345 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=21.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17934.020 grad(E)=0.606 E(BOND)=584.352 E(ANGL)=228.436 | | E(DIHE)=2228.488 E(IMPR)=67.877 E(VDW )=1579.595 E(ELEC)=-22649.071 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=21.297 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17935.056 grad(E)=0.535 E(BOND)=584.130 E(ANGL)=227.935 | | E(DIHE)=2228.412 E(IMPR)=67.875 E(VDW )=1581.331 E(ELEC)=-22651.078 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=21.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17935.137 grad(E)=0.697 E(BOND)=584.147 E(ANGL)=227.813 | | E(DIHE)=2228.387 E(IMPR)=67.988 E(VDW )=1581.980 E(ELEC)=-22651.817 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=21.273 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17935.898 grad(E)=1.013 E(BOND)=585.038 E(ANGL)=227.559 | | E(DIHE)=2228.391 E(IMPR)=68.348 E(VDW )=1584.277 E(ELEC)=-22655.880 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=21.290 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17935.984 grad(E)=0.749 E(BOND)=584.773 E(ANGL)=227.586 | | E(DIHE)=2228.389 E(IMPR)=68.084 E(VDW )=1583.716 E(ELEC)=-22654.898 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=21.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17936.972 grad(E)=0.598 E(BOND)=585.760 E(ANGL)=227.503 | | E(DIHE)=2228.498 E(IMPR)=68.065 E(VDW )=1585.348 E(ELEC)=-22658.449 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=21.303 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.000 grad(E)=0.702 E(BOND)=586.005 E(ANGL)=227.517 | | E(DIHE)=2228.522 E(IMPR)=68.142 E(VDW )=1585.679 E(ELEC)=-22659.160 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17937.706 grad(E)=0.945 E(BOND)=586.733 E(ANGL)=227.396 | | E(DIHE)=2228.543 E(IMPR)=68.347 E(VDW )=1587.394 E(ELEC)=-22662.319 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=21.293 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.738 grad(E)=0.774 E(BOND)=586.583 E(ANGL)=227.400 | | E(DIHE)=2228.539 E(IMPR)=68.207 E(VDW )=1587.098 E(ELEC)=-22661.779 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=21.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17938.656 grad(E)=0.516 E(BOND)=586.763 E(ANGL)=227.209 | | E(DIHE)=2228.457 E(IMPR)=68.019 E(VDW )=1588.551 E(ELEC)=-22663.841 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=21.270 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17938.715 grad(E)=0.635 E(BOND)=586.886 E(ANGL)=227.193 | | E(DIHE)=2228.431 E(IMPR)=68.072 E(VDW )=1589.029 E(ELEC)=-22664.508 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=21.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17939.577 grad(E)=0.540 E(BOND)=586.601 E(ANGL)=226.982 | | E(DIHE)=2228.469 E(IMPR)=67.957 E(VDW )=1590.316 E(ELEC)=-22666.147 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=21.263 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17939.669 grad(E)=0.729 E(BOND)=586.553 E(ANGL)=226.936 | | E(DIHE)=2228.488 E(IMPR)=68.053 E(VDW )=1590.907 E(ELEC)=-22666.886 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=21.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17940.286 grad(E)=0.942 E(BOND)=586.576 E(ANGL)=226.939 | | E(DIHE)=2228.672 E(IMPR)=68.050 E(VDW )=1592.867 E(ELEC)=-22669.741 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=21.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17940.374 grad(E)=0.668 E(BOND)=586.523 E(ANGL)=226.911 | | E(DIHE)=2228.623 E(IMPR)=67.885 E(VDW )=1592.349 E(ELEC)=-22668.995 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=21.270 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17941.195 grad(E)=0.466 E(BOND)=586.672 E(ANGL)=227.008 | | E(DIHE)=2228.690 E(IMPR)=67.801 E(VDW )=1593.553 E(ELEC)=-22671.204 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=21.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17941.345 grad(E)=0.632 E(BOND)=586.873 E(ANGL)=227.143 | | E(DIHE)=2228.737 E(IMPR)=67.930 E(VDW )=1594.343 E(ELEC)=-22672.630 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=21.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17942.218 grad(E)=0.667 E(BOND)=586.765 E(ANGL)=227.499 | | E(DIHE)=2228.630 E(IMPR)=67.915 E(VDW )=1596.045 E(ELEC)=-22675.271 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=21.177 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17942.218 grad(E)=0.670 E(BOND)=586.765 E(ANGL)=227.502 | | E(DIHE)=2228.630 E(IMPR)=67.917 E(VDW )=1596.054 E(ELEC)=-22675.285 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=21.177 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17942.864 grad(E)=0.826 E(BOND)=586.167 E(ANGL)=227.485 | | E(DIHE)=2228.635 E(IMPR)=67.911 E(VDW )=1597.707 E(ELEC)=-22676.941 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=21.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17942.911 grad(E)=0.640 E(BOND)=586.254 E(ANGL)=227.462 | | E(DIHE)=2228.633 E(IMPR)=67.801 E(VDW )=1597.362 E(ELEC)=-22676.601 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=21.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17943.600 grad(E)=0.555 E(BOND)=585.851 E(ANGL)=227.196 | | E(DIHE)=2228.705 E(IMPR)=67.706 E(VDW )=1598.568 E(ELEC)=-22677.805 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=21.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17943.607 grad(E)=0.613 E(BOND)=585.822 E(ANGL)=227.177 | | E(DIHE)=2228.714 E(IMPR)=67.733 E(VDW )=1598.704 E(ELEC)=-22677.938 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=21.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17944.159 grad(E)=0.773 E(BOND)=585.951 E(ANGL)=227.005 | | E(DIHE)=2228.752 E(IMPR)=67.857 E(VDW )=1599.998 E(ELEC)=-22679.856 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=21.069 | | E(COUP)=0.000 E(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 =-17944.170 grad(E)=0.676 E(BOND)=585.922 E(ANGL)=227.017 | | E(DIHE)=2228.747 E(IMPR)=67.789 E(VDW )=1599.840 E(ELEC)=-22679.624 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=21.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17944.892 grad(E)=0.447 E(BOND)=586.365 E(ANGL)=227.007 | | E(DIHE)=2228.755 E(IMPR)=67.667 E(VDW )=1600.927 E(ELEC)=-22681.703 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=21.072 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17944.954 grad(E)=0.564 E(BOND)=586.597 E(ANGL)=227.045 | | E(DIHE)=2228.759 E(IMPR)=67.725 E(VDW )=1601.357 E(ELEC)=-22682.516 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=21.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17945.673 grad(E)=0.485 E(BOND)=586.956 E(ANGL)=227.060 | | E(DIHE)=2228.770 E(IMPR)=67.634 E(VDW )=1602.394 E(ELEC)=-22684.615 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=21.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17945.760 grad(E)=0.665 E(BOND)=587.208 E(ANGL)=227.114 | | E(DIHE)=2228.778 E(IMPR)=67.715 E(VDW )=1602.907 E(ELEC)=-22685.636 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=21.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17946.381 grad(E)=0.732 E(BOND)=587.510 E(ANGL)=227.040 | | E(DIHE)=2228.730 E(IMPR)=67.814 E(VDW )=1604.401 E(ELEC)=-22688.131 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=21.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17946.416 grad(E)=0.582 E(BOND)=587.424 E(ANGL)=227.031 | | E(DIHE)=2228.738 E(IMPR)=67.705 E(VDW )=1604.120 E(ELEC)=-22687.668 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=21.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17947.086 grad(E)=0.415 E(BOND)=587.339 E(ANGL)=226.913 | | E(DIHE)=2228.664 E(IMPR)=67.549 E(VDW )=1605.133 E(ELEC)=-22688.939 | | E(HARM)=0.000 E(CDIH)=5.109 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17947.181 grad(E)=0.555 E(BOND)=587.369 E(ANGL)=226.906 | | E(DIHE)=2228.626 E(IMPR)=67.588 E(VDW )=1605.687 E(ELEC)=-22689.625 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=21.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17947.704 grad(E)=0.788 E(BOND)=587.536 E(ANGL)=227.026 | | E(DIHE)=2228.507 E(IMPR)=67.724 E(VDW )=1607.205 E(ELEC)=-22691.976 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=21.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17947.740 grad(E)=0.620 E(BOND)=587.474 E(ANGL)=226.982 | | E(DIHE)=2228.530 E(IMPR)=67.609 E(VDW )=1606.898 E(ELEC)=-22691.506 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=21.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17948.292 grad(E)=0.537 E(BOND)=587.735 E(ANGL)=227.227 | | E(DIHE)=2228.479 E(IMPR)=67.582 E(VDW )=1608.150 E(ELEC)=-22693.750 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=21.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17948.292 grad(E)=0.531 E(BOND)=587.731 E(ANGL)=227.223 | | E(DIHE)=2228.479 E(IMPR)=67.579 E(VDW )=1608.136 E(ELEC)=-22693.727 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=21.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17948.855 grad(E)=0.391 E(BOND)=587.916 E(ANGL)=227.431 | | E(DIHE)=2228.365 E(IMPR)=67.611 E(VDW )=1608.944 E(ELEC)=-22695.429 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=21.179 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17948.959 grad(E)=0.543 E(BOND)=588.120 E(ANGL)=227.616 | | E(DIHE)=2228.293 E(IMPR)=67.748 E(VDW )=1609.478 E(ELEC)=-22696.539 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=21.182 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17949.250 grad(E)=1.026 E(BOND)=588.033 E(ANGL)=227.596 | | E(DIHE)=2228.150 E(IMPR)=68.309 E(VDW )=1610.735 E(ELEC)=-22698.351 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=21.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17949.385 grad(E)=0.627 E(BOND)=588.028 E(ANGL)=227.580 | | E(DIHE)=2228.200 E(IMPR)=67.934 E(VDW )=1610.279 E(ELEC)=-22697.700 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=21.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-17949.967 grad(E)=0.385 E(BOND)=587.697 E(ANGL)=227.408 | | E(DIHE)=2228.165 E(IMPR)=67.931 E(VDW )=1611.030 E(ELEC)=-22698.441 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=21.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17950.058 grad(E)=0.489 E(BOND)=587.576 E(ANGL)=227.358 | | E(DIHE)=2228.147 E(IMPR)=68.040 E(VDW )=1611.472 E(ELEC)=-22698.868 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=21.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17950.651 grad(E)=0.365 E(BOND)=587.266 E(ANGL)=227.302 | | E(DIHE)=2228.107 E(IMPR)=68.035 E(VDW )=1612.216 E(ELEC)=-22699.794 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=21.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-17950.802 grad(E)=0.528 E(BOND)=587.133 E(ANGL)=227.335 | | E(DIHE)=2228.076 E(IMPR)=68.142 E(VDW )=1612.832 E(ELEC)=-22700.547 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=21.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-17951.077 grad(E)=0.948 E(BOND)=587.502 E(ANGL)=227.588 | | E(DIHE)=2228.172 E(IMPR)=68.360 E(VDW )=1614.220 E(ELEC)=-22703.197 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=21.200 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17951.258 grad(E)=0.545 E(BOND)=587.309 E(ANGL)=227.455 | | E(DIHE)=2228.134 E(IMPR)=68.085 E(VDW )=1613.679 E(ELEC)=-22702.176 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=21.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17951.831 grad(E)=0.392 E(BOND)=587.561 E(ANGL)=227.508 | | E(DIHE)=2228.195 E(IMPR)=67.913 E(VDW )=1614.502 E(ELEC)=-22703.755 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=21.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17951.871 grad(E)=0.492 E(BOND)=587.698 E(ANGL)=227.558 | | E(DIHE)=2228.217 E(IMPR)=67.921 E(VDW )=1614.789 E(ELEC)=-22704.296 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=21.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17952.300 grad(E)=0.667 E(BOND)=587.660 E(ANGL)=227.531 | | E(DIHE)=2228.157 E(IMPR)=67.973 E(VDW )=1615.642 E(ELEC)=-22705.417 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=21.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17952.308 grad(E)=0.583 E(BOND)=587.653 E(ANGL)=227.527 | | E(DIHE)=2228.164 E(IMPR)=67.926 E(VDW )=1615.537 E(ELEC)=-22705.281 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=21.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17952.808 grad(E)=0.417 E(BOND)=587.574 E(ANGL)=227.450 | | E(DIHE)=2228.079 E(IMPR)=67.848 E(VDW )=1616.298 E(ELEC)=-22706.154 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=21.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17952.819 grad(E)=0.478 E(BOND)=587.578 E(ANGL)=227.449 | | E(DIHE)=2228.065 E(IMPR)=67.875 E(VDW )=1616.428 E(ELEC)=-22706.301 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=21.174 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.272 grad(E)=0.411 E(BOND)=587.668 E(ANGL)=227.388 | | E(DIHE)=2228.024 E(IMPR)=67.867 E(VDW )=1616.966 E(ELEC)=-22707.273 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=21.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17953.322 grad(E)=0.560 E(BOND)=587.750 E(ANGL)=227.385 | | E(DIHE)=2228.006 E(IMPR)=67.950 E(VDW )=1617.217 E(ELEC)=-22707.720 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=21.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.644 grad(E)=0.706 E(BOND)=588.213 E(ANGL)=227.615 | | E(DIHE)=2228.001 E(IMPR)=67.971 E(VDW )=1617.996 E(ELEC)=-22709.505 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=21.057 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-17953.692 grad(E)=0.498 E(BOND)=588.067 E(ANGL)=227.540 | | E(DIHE)=2228.002 E(IMPR)=67.874 E(VDW )=1617.788 E(ELEC)=-22709.034 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=21.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17954.122 grad(E)=0.343 E(BOND)=588.278 E(ANGL)=227.769 | | E(DIHE)=2227.999 E(IMPR)=67.782 E(VDW )=1618.179 E(ELEC)=-22710.124 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=21.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17954.245 grad(E)=0.474 E(BOND)=588.541 E(ANGL)=228.020 | | E(DIHE)=2227.998 E(IMPR)=67.825 E(VDW )=1618.532 E(ELEC)=-22711.088 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=20.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17954.761 grad(E)=0.498 E(BOND)=588.558 E(ANGL)=228.075 | | E(DIHE)=2227.873 E(IMPR)=67.973 E(VDW )=1619.127 E(ELEC)=-22712.126 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=20.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17954.761 grad(E)=0.512 E(BOND)=588.562 E(ANGL)=228.080 | | E(DIHE)=2227.869 E(IMPR)=67.985 E(VDW )=1619.145 E(ELEC)=-22712.156 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=20.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17955.125 grad(E)=0.637 E(BOND)=588.508 E(ANGL)=227.779 | | E(DIHE)=2227.829 E(IMPR)=68.107 E(VDW )=1619.765 E(ELEC)=-22712.788 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=20.870 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17955.160 grad(E)=0.479 E(BOND)=588.497 E(ANGL)=227.832 | | E(DIHE)=2227.837 E(IMPR)=68.004 E(VDW )=1619.622 E(ELEC)=-22712.645 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=20.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17955.620 grad(E)=0.358 E(BOND)=588.423 E(ANGL)=227.507 | | E(DIHE)=2227.947 E(IMPR)=67.900 E(VDW )=1620.031 E(ELEC)=-22713.114 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=20.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17955.671 grad(E)=0.474 E(BOND)=588.438 E(ANGL)=227.387 | | E(DIHE)=2227.999 E(IMPR)=67.927 E(VDW )=1620.221 E(ELEC)=-22713.325 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=20.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17955.961 grad(E)=0.782 E(BOND)=588.626 E(ANGL)=227.444 | | E(DIHE)=2228.115 E(IMPR)=68.055 E(VDW )=1620.809 E(ELEC)=-22714.619 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=20.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17956.023 grad(E)=0.535 E(BOND)=588.546 E(ANGL)=227.410 | | E(DIHE)=2228.080 E(IMPR)=67.917 E(VDW )=1620.634 E(ELEC)=-22714.240 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=20.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17956.435 grad(E)=0.383 E(BOND)=588.721 E(ANGL)=227.637 | | E(DIHE)=2228.095 E(IMPR)=67.828 E(VDW )=1621.009 E(ELEC)=-22715.300 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=20.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17956.448 grad(E)=0.449 E(BOND)=588.775 E(ANGL)=227.696 | | E(DIHE)=2228.098 E(IMPR)=67.849 E(VDW )=1621.088 E(ELEC)=-22715.521 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=20.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17956.831 grad(E)=0.389 E(BOND)=588.722 E(ANGL)=227.724 | | E(DIHE)=2228.070 E(IMPR)=67.756 E(VDW )=1621.392 E(ELEC)=-22716.103 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=20.811 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17956.861 grad(E)=0.506 E(BOND)=588.728 E(ANGL)=227.750 | | E(DIHE)=2228.060 E(IMPR)=67.787 E(VDW )=1621.506 E(ELEC)=-22716.317 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=20.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17957.245 grad(E)=0.463 E(BOND)=588.537 E(ANGL)=227.595 | | E(DIHE)=2228.033 E(IMPR)=67.657 E(VDW )=1621.983 E(ELEC)=-22716.805 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=20.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17957.247 grad(E)=0.432 E(BOND)=588.543 E(ANGL)=227.601 | | E(DIHE)=2228.034 E(IMPR)=67.650 E(VDW )=1621.952 E(ELEC)=-22716.774 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=20.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17957.615 grad(E)=0.338 E(BOND)=588.268 E(ANGL)=227.360 | | E(DIHE)=2228.062 E(IMPR)=67.605 E(VDW )=1622.290 E(ELEC)=-22716.998 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=20.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17957.650 grad(E)=0.444 E(BOND)=588.184 E(ANGL)=227.278 | | E(DIHE)=2228.074 E(IMPR)=67.651 E(VDW )=1622.433 E(ELEC)=-22717.090 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=20.958 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17957.977 grad(E)=0.564 E(BOND)=588.241 E(ANGL)=227.274 | | E(DIHE)=2228.148 E(IMPR)=67.644 E(VDW )=1622.965 E(ELEC)=-22718.092 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=21.028 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17957.989 grad(E)=0.471 E(BOND)=588.219 E(ANGL)=227.266 | | E(DIHE)=2228.136 E(IMPR)=67.606 E(VDW )=1622.880 E(ELEC)=-22717.935 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=21.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.344 grad(E)=0.395 E(BOND)=588.603 E(ANGL)=227.468 | | E(DIHE)=2228.051 E(IMPR)=67.680 E(VDW )=1623.239 E(ELEC)=-22719.266 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=21.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17958.345 grad(E)=0.413 E(BOND)=588.625 E(ANGL)=227.480 | | E(DIHE)=2228.047 E(IMPR)=67.693 E(VDW )=1623.257 E(ELEC)=-22719.330 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=21.061 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.723 grad(E)=0.289 E(BOND)=588.889 E(ANGL)=227.580 | | E(DIHE)=2227.949 E(IMPR)=67.620 E(VDW )=1623.470 E(ELEC)=-22720.187 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=21.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17958.783 grad(E)=0.390 E(BOND)=589.096 E(ANGL)=227.672 | | E(DIHE)=2227.893 E(IMPR)=67.641 E(VDW )=1623.598 E(ELEC)=-22720.686 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=21.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17959.113 grad(E)=0.589 E(BOND)=588.862 E(ANGL)=227.402 | | E(DIHE)=2227.990 E(IMPR)=67.637 E(VDW )=1623.970 E(ELEC)=-22720.977 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=21.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17959.120 grad(E)=0.509 E(BOND)=588.882 E(ANGL)=227.431 | | E(DIHE)=2227.977 E(IMPR)=67.607 E(VDW )=1623.920 E(ELEC)=-22720.939 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=21.101 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.449 grad(E)=0.419 E(BOND)=588.663 E(ANGL)=227.167 | | E(DIHE)=2228.075 E(IMPR)=67.538 E(VDW )=1624.233 E(ELEC)=-22721.088 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=21.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17959.449 grad(E)=0.408 E(BOND)=588.666 E(ANGL)=227.172 | | E(DIHE)=2228.072 E(IMPR)=67.535 E(VDW )=1624.225 E(ELEC)=-22721.085 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=21.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.723 grad(E)=0.349 E(BOND)=588.687 E(ANGL)=227.106 | | E(DIHE)=2228.103 E(IMPR)=67.580 E(VDW )=1624.336 E(ELEC)=-22721.477 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=21.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17959.750 grad(E)=0.465 E(BOND)=588.713 E(ANGL)=227.090 | | E(DIHE)=2228.116 E(IMPR)=67.655 E(VDW )=1624.384 E(ELEC)=-22721.641 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=21.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17960.084 grad(E)=0.335 E(BOND)=588.946 E(ANGL)=227.198 | | E(DIHE)=2228.185 E(IMPR)=67.616 E(VDW )=1624.498 E(ELEC)=-22722.465 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=21.107 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17960.089 grad(E)=0.372 E(BOND)=588.985 E(ANGL)=227.219 | | E(DIHE)=2228.195 E(IMPR)=67.631 E(VDW )=1624.513 E(ELEC)=-22722.570 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=21.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17960.398 grad(E)=0.272 E(BOND)=588.879 E(ANGL)=227.239 | | E(DIHE)=2228.244 E(IMPR)=67.528 E(VDW )=1624.585 E(ELEC)=-22722.822 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=21.101 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-17960.464 grad(E)=0.384 E(BOND)=588.851 E(ANGL)=227.284 | | E(DIHE)=2228.282 E(IMPR)=67.525 E(VDW )=1624.640 E(ELEC)=-22723.001 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=21.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17960.675 grad(E)=0.635 E(BOND)=588.432 E(ANGL)=227.023 | | E(DIHE)=2228.404 E(IMPR)=67.643 E(VDW )=1624.740 E(ELEC)=-22722.821 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=21.070 | | E(COUP)=0.000 E(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 =-17960.725 grad(E)=0.427 E(BOND)=588.537 E(ANGL)=227.088 | | E(DIHE)=2228.366 E(IMPR)=67.534 E(VDW )=1624.708 E(ELEC)=-22722.877 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=21.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.039 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.209 E(NOE)= 2.192 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 1 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 4 THR HA set-j-atoms 5 GLY HN R= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.703 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.618 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.168 E(NOE)= 1.405 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.039 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.209 E(NOE)= 2.192 ========== spectrum 1 restraint 484 ========== set-i-atoms 67 TRP HZ3 set-j-atoms 82 LEU HD11 82 LEU HD12 82 LEU HD13 R= 5.882 NOE= 0.00 (- 0.00/+ 5.78) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.518 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.168 E(NOE)= 1.411 ========== spectrum 1 restraint 559 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.942 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.152 E(NOE)= 1.161 ========== spectrum 1 restraint 634 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 3.937 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.147 E(NOE)= 1.081 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.370 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 727 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.020 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.110 E(NOE)= 0.609 ========== spectrum 1 restraint 732 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.354 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 909 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.478 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.158 E(NOE)= 1.245 ========== spectrum 1 restraint 1262 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HB1 73 ASP HB2 R= 4.699 NOE= 0.00 (- 0.00/+ 4.58) Delta= -0.119 E(NOE)= 0.703 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 12 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 12 of 1324 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 $RMS_NOE set to 0.178438E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.743 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.742891 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 N | 33 CA ) 1.414 1.466 -0.052 0.684 250.000 ( 33 C | 34 N ) 1.272 1.329 -0.057 0.826 250.000 ( 56 C | 57 N ) 1.260 1.329 -0.069 1.174 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189330E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 HN | 8 N | 8 CA ) 114.157 119.237 -5.079 0.393 50.000 ( 7 C | 8 N | 8 HN ) 124.391 119.249 5.142 0.403 50.000 ( 14 HN | 14 N | 14 CA ) 113.422 119.237 -5.814 0.515 50.000 ( 13 C | 14 N | 14 HN ) 124.629 119.249 5.380 0.441 50.000 ( 18 CB | 18 OG | 18 HG ) 104.069 109.497 -5.428 0.449 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 113.543 120.002 -6.458 0.635 50.000 ( 54 CA | 54 CB | 54 CG ) 119.336 114.059 5.277 2.121 250.000 ( 56 CA | 56 CB | 56 HB1 ) 103.239 109.283 -6.044 0.556 50.000 ( 56 CD | 56 CE | 56 HE1 ) 114.298 108.724 5.574 0.473 50.000 ( 56 CE | 56 NZ | 56 HZ2 ) 114.696 109.469 5.227 0.416 50.000 ( 56 C | 57 N | 57 HN ) 113.957 119.249 -5.292 0.426 50.000 ( 80 CG | 80 CD | 80 CE ) 116.805 111.312 5.493 2.298 250.000 ( 80 CE | 80 NZ | 80 HZ1 ) 115.098 109.469 5.629 0.483 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.383 120.002 -5.619 0.481 50.000 ( 89 HN | 89 N | 89 CA ) 111.422 119.237 -7.815 0.930 50.000 ( 89 N | 89 CA | 89 C ) 103.118 111.140 -8.022 4.901 250.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.994 120.002 -5.008 0.382 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.079 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07867 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 174.632 180.000 5.368 0.878 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 169.310 180.000 10.690 3.481 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.538 180.000 5.462 0.909 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 163.639 180.000 16.361 8.154 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.120 180.000 5.880 1.053 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -170.445 180.000 -9.555 2.781 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 174.189 180.000 5.811 1.029 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.994 180.000 -5.006 0.763 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.498 180.000 5.502 0.922 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.966 180.000 -6.034 1.109 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.271 180.000 5.729 1.000 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.636 180.000 -6.364 1.234 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.713 180.000 -6.287 1.204 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.820 180.000 5.180 0.817 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.189 180.000 -5.811 1.029 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -171.853 180.000 -8.147 2.022 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -173.431 180.000 -6.569 1.315 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.381 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.38098 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($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 4971 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4971 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 173743 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3437.130 grad(E)=2.691 E(BOND)=55.673 E(ANGL)=184.578 | | E(DIHE)=445.673 E(IMPR)=67.534 E(VDW )=-447.678 E(ELEC)=-3768.830 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=21.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4971 ASSFIL: file /u/volkman/at1g16640/9valid/9d/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= 4971 current= 0 HEAP: maximum use= 2488999 current use= 822672 X-PLOR: total CPU time= 907.8400 s X-PLOR: entry time at 09:23:11 28-Dec-04 X-PLOR: exit time at 09:38:19 28-Dec-04