XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:17 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_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9/analyzed_input/analyzed_12.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1406.82 COOR>REMARK E-NOE_restraints: 26.7341 COOR>REMARK E-CDIH_restraints: 4.11298 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.032733E-02 COOR>REMARK RMS-CDIH_restraints: 0.684707 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:18 created by user: COOR>ATOM 1 HA MET 1 1.678 -0.776 -1.883 1.00 0.00 COOR>ATOM 2 CB MET 1 1.910 1.354 -1.940 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:31:59 $ X-PLOR>!$RCSfile: waterrefine12.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.543000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.365000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.911000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.964000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.017000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.901000 X-PLOR>evaluate ($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= 1683(MAXA= 36000) NBOND= 1705(MAXB= 36000) NTHETA= 3066(MAXT= 36000) NGRP= 106(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= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(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= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(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= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1755(MAXA= 36000) NBOND= 1753(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2403(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1755(MAXA= 36000) NBOND= 1753(MAXB= 36000) NTHETA= 3090(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2403(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1872(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 3129(MAXT= 36000) NGRP= 169(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= 2520(MAXA= 36000) NBOND= 2263(MAXB= 36000) NTHETA= 3345(MAXT= 36000) NGRP= 385(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= 2046(MAXA= 36000) NBOND= 1947(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 227(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= 2694(MAXA= 36000) NBOND= 2379(MAXB= 36000) NTHETA= 3403(MAXT= 36000) NGRP= 443(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= 2172(MAXA= 36000) NBOND= 2031(MAXB= 36000) NTHETA= 3229(MAXT= 36000) NGRP= 269(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= 2820(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3445(MAXT= 36000) NGRP= 485(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= 2187(MAXA= 36000) NBOND= 2041(MAXB= 36000) NTHETA= 3234(MAXT= 36000) NGRP= 274(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= 2835(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3450(MAXT= 36000) NGRP= 490(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= 2274(MAXA= 36000) NBOND= 2099(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 303(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= 2922(MAXA= 36000) NBOND= 2531(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 519(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(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= 3090(MAXA= 36000) NBOND= 2643(MAXB= 36000) NTHETA= 3535(MAXT= 36000) NGRP= 575(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= 2604(MAXA= 36000) NBOND= 2319(MAXB= 36000) NTHETA= 3373(MAXT= 36000) NGRP= 413(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= 3252(MAXA= 36000) NBOND= 2751(MAXB= 36000) NTHETA= 3589(MAXT= 36000) NGRP= 629(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(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= 2766(MAXA= 36000) NBOND= 2427(MAXB= 36000) NTHETA= 3427(MAXT= 36000) NGRP= 467(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= 3414(MAXA= 36000) NBOND= 2859(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 683(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= 2976(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 537(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= 3624(MAXA= 36000) NBOND= 2999(MAXB= 36000) NTHETA= 3713(MAXT= 36000) NGRP= 753(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3075(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3075(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(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= 3453(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 3656(MAXT= 36000) NGRP= 696(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= 4101(MAXA= 36000) NBOND= 3317(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 912(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= 3462(MAXA= 36000) NBOND= 2891(MAXB= 36000) NTHETA= 3659(MAXT= 36000) NGRP= 699(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= 4110(MAXA= 36000) NBOND= 3323(MAXB= 36000) NTHETA= 3875(MAXT= 36000) NGRP= 915(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= 3624(MAXA= 36000) NBOND= 2999(MAXB= 36000) NTHETA= 3713(MAXT= 36000) NGRP= 753(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= 4272(MAXA= 36000) NBOND= 3431(MAXB= 36000) NTHETA= 3929(MAXT= 36000) NGRP= 969(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= 3822(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 3779(MAXT= 36000) NGRP= 819(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= 4470(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1035(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= 3993(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 876(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= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4122(MAXA= 36000) NBOND= 3331(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 919(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= 4770(MAXA= 36000) NBOND= 3763(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 1135(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= 4227(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 954(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 4227(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 954(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= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(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= 4329(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 988(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 4509(MAXA= 36000) NBOND= 3589(MAXB= 36000) NTHETA= 4008(MAXT= 36000) NGRP= 1048(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= 5157(MAXA= 36000) NBOND= 4021(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 1264(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(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= 4668(MAXA= 36000) NBOND= 3695(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 1101(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= 5316(MAXA= 36000) NBOND= 4127(MAXB= 36000) NTHETA= 4277(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4689(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 4068(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5337(MAXA= 36000) NBOND= 4141(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4785 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.050 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 3 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 1 atoms have been selected out of 4785 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4785 SELRPN: 2 atoms have been selected out of 4785 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4785 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 4785 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4785 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4785 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4785 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3108 atoms have been selected out of 4785 SELRPN: 3108 atoms have been selected out of 4785 SELRPN: 3108 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4785 SELRPN: 1677 atoms have been selected out of 4785 SELRPN: 1677 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9324 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12505 exclusions, 4287 interactions(1-4) and 8218 GB exclusions NBONDS: found 464818 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8486.524 grad(E)=16.922 E(BOND)=216.097 E(ANGL)=276.780 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1002.926 E(ELEC)=-10708.882 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8573.560 grad(E)=15.857 E(BOND)=221.341 E(ANGL)=284.399 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=994.427 E(ELEC)=-10800.282 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8680.140 grad(E)=15.582 E(BOND)=295.594 E(ANGL)=390.628 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=971.121 E(ELEC)=-11064.039 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8823.703 grad(E)=14.836 E(BOND)=402.860 E(ANGL)=325.024 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=952.267 E(ELEC)=-11230.410 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8886.376 grad(E)=15.072 E(BOND)=604.970 E(ANGL)=284.627 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=931.400 E(ELEC)=-11433.929 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9093.031 grad(E)=14.810 E(BOND)=641.639 E(ANGL)=287.131 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=936.069 E(ELEC)=-11684.426 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9225.421 grad(E)=16.110 E(BOND)=916.556 E(ANGL)=309.515 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=958.145 E(ELEC)=-12136.193 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9544.361 grad(E)=17.978 E(BOND)=793.702 E(ANGL)=361.161 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1010.481 E(ELEC)=-12436.260 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9545.582 grad(E)=17.601 E(BOND)=793.509 E(ANGL)=347.489 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1005.885 E(ELEC)=-12419.021 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9879.469 grad(E)=16.539 E(BOND)=778.706 E(ANGL)=350.941 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1056.064 E(ELEC)=-12791.736 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9881.827 grad(E)=16.219 E(BOND)=770.892 E(ANGL)=334.342 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1050.449 E(ELEC)=-12764.066 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10032.436 grad(E)=15.181 E(BOND)=552.408 E(ANGL)=314.019 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1045.440 E(ELEC)=-12670.858 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10034.829 grad(E)=14.919 E(BOND)=569.225 E(ANGL)=304.907 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1045.773 E(ELEC)=-12681.288 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10102.731 grad(E)=14.526 E(BOND)=485.102 E(ANGL)=287.437 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1044.502 E(ELEC)=-12646.328 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10112.293 grad(E)=14.733 E(BOND)=452.775 E(ANGL)=291.642 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1044.112 E(ELEC)=-12627.376 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10163.237 grad(E)=14.829 E(BOND)=395.651 E(ANGL)=348.223 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1038.230 E(ELEC)=-12671.897 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10163.668 grad(E)=14.733 E(BOND)=399.568 E(ANGL)=339.730 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1038.644 E(ELEC)=-12668.166 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10243.720 grad(E)=14.617 E(BOND)=356.632 E(ANGL)=333.059 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1035.191 E(ELEC)=-12695.157 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10305.801 grad(E)=15.198 E(BOND)=351.420 E(ANGL)=327.520 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1034.572 E(ELEC)=-12745.868 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465019 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10490.742 grad(E)=15.214 E(BOND)=436.722 E(ANGL)=303.463 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1007.038 E(ELEC)=-12964.520 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10509.598 grad(E)=15.882 E(BOND)=501.521 E(ANGL)=322.492 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1000.267 E(ELEC)=-13060.433 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10533.686 grad(E)=16.409 E(BOND)=905.819 E(ANGL)=353.743 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=971.064 E(ELEC)=-13490.867 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10620.374 grad(E)=14.598 E(BOND)=673.389 E(ANGL)=291.778 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=980.746 E(ELEC)=-13292.843 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10658.138 grad(E)=14.458 E(BOND)=607.127 E(ANGL)=289.084 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=978.397 E(ELEC)=-13259.302 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10684.909 grad(E)=14.802 E(BOND)=516.393 E(ANGL)=297.120 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=974.671 E(ELEC)=-13199.648 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-10737.131 grad(E)=14.714 E(BOND)=443.076 E(ANGL)=329.388 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=977.770 E(ELEC)=-13213.921 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10739.298 grad(E)=14.546 E(BOND)=451.927 E(ANGL)=316.601 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=977.101 E(ELEC)=-13211.483 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10789.421 grad(E)=14.484 E(BOND)=421.058 E(ANGL)=321.399 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=984.008 E(ELEC)=-13242.441 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0016 ----------------------- | Etotal =-10860.870 grad(E)=15.170 E(BOND)=394.674 E(ANGL)=356.065 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1017.286 E(ELEC)=-13355.450 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10963.229 grad(E)=15.312 E(BOND)=461.343 E(ANGL)=297.842 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1057.424 E(ELEC)=-13506.394 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10967.171 grad(E)=15.012 E(BOND)=442.565 E(ANGL)=295.568 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1049.365 E(ELEC)=-13481.225 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11036.594 grad(E)=14.786 E(BOND)=595.619 E(ANGL)=317.186 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1072.608 E(ELEC)=-13748.562 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-11043.750 grad(E)=14.510 E(BOND)=544.033 E(ANGL)=304.787 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1066.297 E(ELEC)=-13685.424 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-11080.839 grad(E)=14.419 E(BOND)=516.262 E(ANGL)=301.186 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1062.078 E(ELEC)=-13686.920 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-11090.335 grad(E)=14.599 E(BOND)=509.370 E(ANGL)=302.619 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1059.041 E(ELEC)=-13687.921 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11139.363 grad(E)=14.725 E(BOND)=459.863 E(ANGL)=313.314 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1062.207 E(ELEC)=-13701.302 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11139.495 grad(E)=14.779 E(BOND)=457.666 E(ANGL)=315.829 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1062.445 E(ELEC)=-13701.991 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-11218.442 grad(E)=14.545 E(BOND)=455.371 E(ANGL)=313.849 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1078.251 E(ELEC)=-13792.468 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465513 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11257.244 grad(E)=14.912 E(BOND)=505.190 E(ANGL)=325.388 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1107.448 E(ELEC)=-13921.826 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0010 ----------------------- | Etotal =-11245.278 grad(E)=17.579 E(BOND)=467.867 E(ANGL)=418.929 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1126.823 E(ELEC)=-13985.453 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4785 X-PLOR> vector do (refx=x) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4785 SELRPN: 0 atoms have been selected out of 4785 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14355 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12505 exclusions, 4287 interactions(1-4) and 8218 GB exclusions NBONDS: found 465513 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 =-11257.244 grad(E)=14.912 E(BOND)=505.190 E(ANGL)=325.388 | | E(DIHE)=689.218 E(IMPR)=6.490 E(VDW )=1107.448 E(ELEC)=-13921.826 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=26.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11232.223 grad(E)=14.707 E(BOND)=495.036 E(ANGL)=323.227 | | E(DIHE)=689.170 E(IMPR)=46.330 E(VDW )=1105.089 E(ELEC)=-13921.836 | | E(HARM)=0.001 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=26.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.637 grad(E)=14.882 E(BOND)=504.229 E(ANGL)=325.185 | | E(DIHE)=689.214 E(IMPR)=6.497 E(VDW )=1107.226 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11225.586 grad(E)=14.851 E(BOND)=499.604 E(ANGL)=324.203 | | E(DIHE)=689.192 E(IMPR)=46.291 E(VDW )=1106.157 E(ELEC)=-13921.831 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=26.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11219.168 grad(E)=14.988 E(BOND)=504.031 E(ANGL)=325.143 | | E(DIHE)=689.213 E(IMPR)=46.254 E(VDW )=1107.181 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.638 grad(E)=14.882 E(BOND)=504.228 E(ANGL)=325.185 | | E(DIHE)=689.214 E(IMPR)=6.497 E(VDW )=1107.226 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11219.025 grad(E)=14.992 E(BOND)=504.130 E(ANGL)=325.164 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.204 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.638 grad(E)=14.882 E(BOND)=504.228 E(ANGL)=325.185 | | E(DIHE)=689.214 E(IMPR)=6.497 E(VDW )=1107.226 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.709 grad(E)=14.880 E(BOND)=504.179 E(ANGL)=325.174 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.215 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.745 grad(E)=14.880 E(BOND)=504.154 E(ANGL)=325.169 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11219.007 grad(E)=14.992 E(BOND)=504.142 E(ANGL)=325.167 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.207 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.745 grad(E)=14.880 E(BOND)=504.154 E(ANGL)=325.169 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.998 grad(E)=14.992 E(BOND)=504.148 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.208 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.745 grad(E)=14.880 E(BOND)=504.154 E(ANGL)=325.169 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.996 grad(E)=14.992 E(BOND)=504.150 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.208 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.995 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.995 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.879 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14355 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11233.695 grad(E)=14.675 E(BOND)=494.028 E(ANGL)=323.010 | | E(DIHE)=689.165 E(IMPR)=46.339 E(VDW )=1104.849 E(ELEC)=-13921.838 | | E(HARM)=0.001 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=26.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11220.380 grad(E)=14.963 E(BOND)=503.194 E(ANGL)=324.966 | | E(DIHE)=689.209 E(IMPR)=46.261 E(VDW )=1106.988 E(ELEC)=-13921.828 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=26.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11219.007 grad(E)=14.992 E(BOND)=504.143 E(ANGL)=325.167 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.207 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11218.994 grad(E)=14.992 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=46.253 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4785 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77574 -10.22959 -21.98330 velocity [A/ps] : 0.00642 -0.00971 -0.01036 ang. mom. [amu A/ps] : -24031.90900 -44964.19933 20953.53706 kin. ener. [Kcal/mol] : 0.06944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77574 -10.22959 -21.98330 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)=-9872.474 E(kin)=1386.276 temperature=97.193 | | Etotal =-11258.750 grad(E)=14.880 E(BOND)=504.151 E(ANGL)=325.168 | | E(DIHE)=689.213 E(IMPR)=6.497 E(VDW )=1107.209 E(ELEC)=-13921.827 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=26.729 | | 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 465542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9954.761 E(kin)=1498.740 temperature=105.078 | | Etotal =-11453.501 grad(E)=14.804 E(BOND)=657.521 E(ANGL)=544.617 | | E(DIHE)=662.908 E(IMPR)=89.900 E(VDW )=672.530 E(ELEC)=-14720.194 | | E(HARM)=617.005 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=19.348 | | 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)=-9781.713 E(kin)=1462.749 temperature=102.555 | | Etotal =-11244.462 grad(E)=15.279 E(BOND)=631.728 E(ANGL)=441.608 | | E(DIHE)=669.382 E(IMPR)=93.926 E(VDW )=686.618 E(ELEC)=-14330.093 | | E(HARM)=544.509 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=14.242 | | 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)=66.628 E(kin)=91.963 temperature=6.448 | | Etotal =127.828 grad(E)=1.239 E(BOND)=50.054 E(ANGL)=57.721 | | E(DIHE)=7.501 E(IMPR)=21.080 E(VDW )=118.066 E(ELEC)=230.928 | | E(HARM)=233.318 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=5.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10286.295 E(kin)=1448.938 temperature=101.587 | | Etotal =-11735.233 grad(E)=14.681 E(BOND)=639.420 E(ANGL)=517.775 | | E(DIHE)=663.156 E(IMPR)=115.160 E(VDW )=646.617 E(ELEC)=-15026.186 | | E(HARM)=689.559 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=16.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10141.475 E(kin)=1480.738 temperature=103.816 | | Etotal =-11622.213 grad(E)=14.433 E(BOND)=617.011 E(ANGL)=499.320 | | E(DIHE)=661.076 E(IMPR)=107.252 E(VDW )=676.476 E(ELEC)=-14892.308 | | E(HARM)=688.429 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=15.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.728 E(kin)=49.779 temperature=3.490 | | Etotal =89.204 grad(E)=0.924 E(BOND)=43.514 E(ANGL)=27.749 | | E(DIHE)=1.559 E(IMPR)=10.378 E(VDW )=18.066 E(ELEC)=81.006 | | E(HARM)=21.523 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=2.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9961.594 E(kin)=1471.744 temperature=103.186 | | Etotal =-11433.338 grad(E)=14.856 E(BOND)=624.369 E(ANGL)=470.464 | | E(DIHE)=665.229 E(IMPR)=100.589 E(VDW )=681.547 E(ELEC)=-14611.200 | | E(HARM)=616.469 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=14.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.800 E(kin)=74.488 temperature=5.222 | | Etotal =218.684 grad(E)=1.172 E(BOND)=47.472 E(ANGL)=53.699 | | E(DIHE)=6.826 E(IMPR)=17.901 E(VDW )=84.609 E(ELEC)=330.100 | | E(HARM)=180.633 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=4.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10417.778 E(kin)=1472.568 temperature=103.243 | | Etotal =-11890.345 grad(E)=13.802 E(BOND)=591.454 E(ANGL)=418.687 | | E(DIHE)=666.913 E(IMPR)=104.113 E(VDW )=665.653 E(ELEC)=-14932.682 | | E(HARM)=579.956 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=13.967 | | 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)=-10357.574 E(kin)=1448.288 temperature=101.541 | | Etotal =-11805.862 grad(E)=13.906 E(BOND)=593.125 E(ANGL)=475.273 | | E(DIHE)=663.362 E(IMPR)=119.892 E(VDW )=679.530 E(ELEC)=-14954.215 | | E(HARM)=598.617 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=14.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.310 E(kin)=38.979 temperature=2.733 | | Etotal =55.476 grad(E)=0.840 E(BOND)=38.598 E(ANGL)=34.134 | | E(DIHE)=2.117 E(IMPR)=8.397 E(VDW )=22.469 E(ELEC)=26.513 | | E(HARM)=27.381 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=1.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10093.587 E(kin)=1463.925 temperature=102.638 | | Etotal =-11557.513 grad(E)=14.539 E(BOND)=613.955 E(ANGL)=472.067 | | E(DIHE)=664.607 E(IMPR)=107.023 E(VDW )=680.875 E(ELEC)=-14725.539 | | E(HARM)=610.518 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=14.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=246.925 E(kin)=65.785 temperature=4.612 | | Etotal =252.480 grad(E)=1.163 E(BOND)=47.074 E(ANGL)=48.123 | | E(DIHE)=5.773 E(IMPR)=17.887 E(VDW )=70.297 E(ELEC)=314.682 | | E(HARM)=148.570 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=3.782 | | 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 466209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10430.458 E(kin)=1403.908 temperature=98.430 | | Etotal =-11834.366 grad(E)=13.332 E(BOND)=556.041 E(ANGL)=450.918 | | E(DIHE)=670.955 E(IMPR)=90.568 E(VDW )=667.235 E(ELEC)=-14874.750 | | E(HARM)=588.154 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=12.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10448.301 E(kin)=1426.742 temperature=100.031 | | Etotal =-11875.044 grad(E)=13.657 E(BOND)=571.479 E(ANGL)=417.414 | | E(DIHE)=669.140 E(IMPR)=100.419 E(VDW )=656.351 E(ELEC)=-14880.307 | | E(HARM)=573.965 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=13.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.210 E(kin)=36.913 temperature=2.588 | | Etotal =37.405 grad(E)=0.703 E(BOND)=33.795 E(ANGL)=22.743 | | E(DIHE)=3.094 E(IMPR)=4.992 E(VDW )=6.181 E(ELEC)=21.769 | | E(HARM)=7.801 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10182.266 E(kin)=1454.629 temperature=101.986 | | Etotal =-11636.895 grad(E)=14.319 E(BOND)=603.336 E(ANGL)=458.404 | | E(DIHE)=665.740 E(IMPR)=105.372 E(VDW )=674.744 E(ELEC)=-14764.231 | | E(HARM)=601.380 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=14.361 | | 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 200 steps ----------------------- | E(kin)+E(total)=263.370 E(kin)=62.013 temperature=4.348 | | Etotal =258.968 grad(E)=1.133 E(BOND)=47.810 E(ANGL)=49.257 | | E(DIHE)=5.590 E(IMPR)=15.949 E(VDW )=61.875 E(ELEC)=280.853 | | E(HARM)=129.694 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=3.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77878 -10.22859 -21.99319 velocity [A/ps] : -0.00249 0.03539 -0.00466 ang. mom. [amu A/ps] : -90987.06840 -7069.47104 -31260.72365 kin. ener. [Kcal/mol] : 0.36605 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77878 -10.22859 -21.99319 velocity [A/ps] : 0.03154 0.00907 0.01380 ang. mom. [amu A/ps] : 23206.34528 86399.48277 -30654.51903 kin. ener. [Kcal/mol] : 0.36233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77878 -10.22859 -21.99319 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)=-9567.355 E(kin)=2855.164 temperature=200.179 | | Etotal =-12422.520 grad(E)=13.189 E(BOND)=556.041 E(ANGL)=450.918 | | E(DIHE)=670.955 E(IMPR)=90.568 E(VDW )=667.235 E(ELEC)=-14874.750 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=12.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7829.597 E(kin)=2699.747 temperature=189.282 | | Etotal =-10529.343 grad(E)=22.803 E(BOND)=1197.101 E(ANGL)=839.952 | | E(DIHE)=656.690 E(IMPR)=118.613 E(VDW )=544.305 E(ELEC)=-14860.867 | | E(HARM)=955.444 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=15.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8495.971 E(kin)=2570.669 temperature=180.233 | | Etotal =-11066.640 grad(E)=20.529 E(BOND)=971.174 E(ANGL)=715.392 | | E(DIHE)=662.433 E(IMPR)=107.408 E(VDW )=623.093 E(ELEC)=-14940.037 | | E(HARM)=772.339 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=16.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=556.244 E(kin)=181.233 temperature=12.706 | | Etotal =459.891 grad(E)=1.959 E(BOND)=107.003 E(ANGL)=96.713 | | E(DIHE)=4.035 E(IMPR)=8.199 E(VDW )=34.990 E(ELEC)=67.777 | | E(HARM)=350.079 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=4.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7858.009 E(kin)=2792.027 temperature=195.752 | | Etotal =-10650.036 grad(E)=23.238 E(BOND)=1067.369 E(ANGL)=900.053 | | E(DIHE)=659.518 E(IMPR)=117.008 E(VDW )=676.559 E(ELEC)=-15067.400 | | E(HARM)=973.805 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=14.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7840.323 E(kin)=2861.277 temperature=200.607 | | Etotal =-10701.600 grad(E)=21.840 E(BOND)=1050.537 E(ANGL)=831.457 | | E(DIHE)=657.656 E(IMPR)=124.055 E(VDW )=629.868 E(ELEC)=-14970.471 | | E(HARM)=951.162 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=16.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.798 E(kin)=116.775 temperature=8.187 | | Etotal =113.674 grad(E)=1.150 E(BOND)=83.381 E(ANGL)=63.362 | | E(DIHE)=3.819 E(IMPR)=5.515 E(VDW )=61.654 E(ELEC)=94.934 | | E(HARM)=26.280 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=2.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8168.147 E(kin)=2715.973 temperature=190.420 | | Etotal =-10884.120 grad(E)=21.185 E(BOND)=1010.856 E(ANGL)=773.424 | | E(DIHE)=660.045 E(IMPR)=115.732 E(VDW )=626.481 E(ELEC)=-14955.254 | | E(HARM)=861.751 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=16.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=512.432 E(kin)=210.604 temperature=14.766 | | Etotal =381.477 grad(E)=1.735 E(BOND)=103.806 E(ANGL)=100.259 | | E(DIHE)=4.598 E(IMPR)=10.868 E(VDW )=50.242 E(ELEC)=83.873 | | E(HARM)=263.851 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=3.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7848.632 E(kin)=2896.886 temperature=203.104 | | Etotal =-10745.518 grad(E)=21.121 E(BOND)=973.946 E(ANGL)=775.609 | | E(DIHE)=668.557 E(IMPR)=110.572 E(VDW )=612.444 E(ELEC)=-14812.786 | | E(HARM)=907.412 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=14.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7884.926 E(kin)=2852.198 temperature=199.971 | | Etotal =-10737.124 grad(E)=21.697 E(BOND)=1035.506 E(ANGL)=803.193 | | E(DIHE)=664.580 E(IMPR)=114.398 E(VDW )=626.872 E(ELEC)=-14903.121 | | E(HARM)=901.010 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=14.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.319 E(kin)=100.019 temperature=7.012 | | Etotal =98.772 grad(E)=1.030 E(BOND)=81.764 E(ANGL)=51.560 | | E(DIHE)=4.939 E(IMPR)=2.262 E(VDW )=21.533 E(ELEC)=62.161 | | E(HARM)=25.695 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=1.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8073.740 E(kin)=2761.381 temperature=193.604 | | Etotal =-10835.121 grad(E)=21.356 E(BOND)=1019.072 E(ANGL)=783.347 | | E(DIHE)=661.556 E(IMPR)=115.287 E(VDW )=626.611 E(ELEC)=-14937.876 | | E(HARM)=874.837 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=16.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=439.447 E(kin)=192.426 temperature=13.491 | | Etotal =324.145 grad(E)=1.555 E(BOND)=97.710 E(ANGL)=88.229 | | E(DIHE)=5.177 E(IMPR)=8.991 E(VDW )=42.865 E(ELEC)=81.128 | | E(HARM)=216.736 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=3.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7873.516 E(kin)=2798.637 temperature=196.216 | | Etotal =-10672.153 grad(E)=21.974 E(BOND)=1052.548 E(ANGL)=742.757 | | E(DIHE)=682.053 E(IMPR)=97.061 E(VDW )=688.785 E(ELEC)=-14742.942 | | E(HARM)=784.739 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=16.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7868.733 E(kin)=2856.253 temperature=200.255 | | Etotal =-10724.987 grad(E)=21.801 E(BOND)=1035.312 E(ANGL)=767.644 | | E(DIHE)=676.398 E(IMPR)=114.375 E(VDW )=603.956 E(ELEC)=-14828.534 | | E(HARM)=883.765 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=16.287 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.926 E(kin)=69.807 temperature=4.894 | | Etotal =66.209 grad(E)=0.661 E(BOND)=68.256 E(ANGL)=32.571 | | E(DIHE)=5.154 E(IMPR)=7.880 E(VDW )=30.209 E(ELEC)=51.222 | | E(HARM)=41.719 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=1.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8022.488 E(kin)=2785.099 temperature=195.267 | | Etotal =-10807.588 grad(E)=21.467 E(BOND)=1023.132 E(ANGL)=779.421 | | E(DIHE)=665.267 E(IMPR)=115.059 E(VDW )=620.947 E(ELEC)=-14910.541 | | E(HARM)=877.069 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=16.110 | | 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 200 steps ----------------------- | E(kin)+E(total)=390.834 E(kin)=175.148 temperature=12.280 | | Etotal =286.658 grad(E)=1.400 E(BOND)=91.513 E(ANGL)=78.420 | | E(DIHE)=8.249 E(IMPR)=8.735 E(VDW )=41.261 E(ELEC)=88.510 | | E(HARM)=188.894 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=2.744 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77555 -10.23447 -21.99275 velocity [A/ps] : -0.02654 0.01027 0.02027 ang. mom. [amu A/ps] :-112075.80853 -68961.15383 -6288.29462 kin. ener. [Kcal/mol] : 0.34905 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77555 -10.23447 -21.99275 velocity [A/ps] : -0.01194 0.01747 -0.02844 ang. mom. [amu A/ps] : 4485.48831 -4865.86839 109715.46550 kin. ener. [Kcal/mol] : 0.35931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77555 -10.23447 -21.99275 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)=-7116.813 E(kin)=4340.078 temperature=304.288 | | Etotal =-11456.891 grad(E)=21.591 E(BOND)=1052.548 E(ANGL)=742.757 | | E(DIHE)=682.053 E(IMPR)=97.061 E(VDW )=688.785 E(ELEC)=-14742.942 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=16.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5007.666 E(kin)=4141.061 temperature=290.335 | | Etotal =-9148.727 grad(E)=29.262 E(BOND)=1654.691 E(ANGL)=1189.305 | | E(DIHE)=658.282 E(IMPR)=140.507 E(VDW )=548.851 E(ELEC)=-14692.201 | | E(HARM)=1321.448 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=22.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5881.951 E(kin)=3934.008 temperature=275.818 | | Etotal =-9815.959 grad(E)=27.090 E(BOND)=1445.680 E(ANGL)=1052.536 | | E(DIHE)=668.609 E(IMPR)=127.928 E(VDW )=620.592 E(ELEC)=-14792.233 | | E(HARM)=1034.910 E(CDIH)=7.807 E(NCS )=0.000 E(NOE )=18.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=700.290 E(kin)=191.319 temperature=13.414 | | Etotal =611.395 grad(E)=1.702 E(BOND)=112.213 E(ANGL)=115.369 | | E(DIHE)=8.874 E(IMPR)=14.639 E(VDW )=59.384 E(ELEC)=87.881 | | E(HARM)=456.845 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=2.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5127.331 E(kin)=4196.608 temperature=294.229 | | Etotal =-9323.939 grad(E)=29.534 E(BOND)=1575.817 E(ANGL)=1291.841 | | E(DIHE)=646.744 E(IMPR)=140.977 E(VDW )=720.844 E(ELEC)=-14999.020 | | E(HARM)=1263.583 E(CDIH)=14.485 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5068.601 E(kin)=4301.155 temperature=301.559 | | Etotal =-9369.757 grad(E)=28.480 E(BOND)=1562.265 E(ANGL)=1180.102 | | E(DIHE)=654.207 E(IMPR)=149.917 E(VDW )=643.035 E(ELEC)=-14827.374 | | E(HARM)=1243.718 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=15.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.815 E(kin)=97.802 temperature=6.857 | | Etotal =101.354 grad(E)=1.013 E(BOND)=67.375 E(ANGL)=70.593 | | E(DIHE)=4.238 E(IMPR)=9.853 E(VDW )=53.192 E(ELEC)=88.997 | | E(HARM)=23.827 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5475.276 E(kin)=4117.582 temperature=288.688 | | Etotal =-9592.858 grad(E)=27.785 E(BOND)=1503.972 E(ANGL)=1116.319 | | E(DIHE)=661.408 E(IMPR)=138.922 E(VDW )=631.813 E(ELEC)=-14809.804 | | E(HARM)=1139.314 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=17.072 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=641.389 E(kin)=238.293 temperature=16.707 | | Etotal =491.744 grad(E)=1.563 E(BOND)=109.378 E(ANGL)=114.956 | | E(DIHE)=10.010 E(IMPR)=16.630 E(VDW )=57.479 E(ELEC)=90.169 | | E(HARM)=339.908 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5122.951 E(kin)=4351.358 temperature=305.079 | | Etotal =-9474.309 grad(E)=27.558 E(BOND)=1488.380 E(ANGL)=1138.712 | | E(DIHE)=650.680 E(IMPR)=125.904 E(VDW )=583.835 E(ELEC)=-14676.518 | | E(HARM)=1184.476 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=18.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5138.727 E(kin)=4279.643 temperature=300.051 | | Etotal =-9418.370 grad(E)=28.310 E(BOND)=1540.327 E(ANGL)=1174.721 | | E(DIHE)=651.289 E(IMPR)=134.375 E(VDW )=655.669 E(ELEC)=-14784.378 | | E(HARM)=1180.097 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=21.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.415 E(kin)=80.696 temperature=5.658 | | Etotal =80.782 grad(E)=0.853 E(BOND)=51.579 E(ANGL)=57.632 | | E(DIHE)=3.882 E(IMPR)=6.398 E(VDW )=41.657 E(ELEC)=99.593 | | E(HARM)=45.202 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=2.975 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5363.093 E(kin)=4171.602 temperature=292.476 | | Etotal =-9534.695 grad(E)=27.960 E(BOND)=1516.090 E(ANGL)=1135.786 | | E(DIHE)=658.035 E(IMPR)=137.407 E(VDW )=639.765 E(ELEC)=-14801.328 | | E(HARM)=1152.908 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=18.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=547.268 E(kin)=214.156 temperature=15.015 | | Etotal =412.492 grad(E)=1.390 E(BOND)=95.688 E(ANGL)=103.320 | | E(DIHE)=9.725 E(IMPR)=14.235 E(VDW )=53.921 E(ELEC)=94.182 | | E(HARM)=279.421 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5160.987 E(kin)=4274.553 temperature=299.694 | | Etotal =-9435.540 grad(E)=27.505 E(BOND)=1543.273 E(ANGL)=1091.825 | | E(DIHE)=684.488 E(IMPR)=123.026 E(VDW )=679.002 E(ELEC)=-14650.734 | | E(HARM)=1066.412 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=16.583 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5154.022 E(kin)=4284.300 temperature=300.377 | | Etotal =-9438.321 grad(E)=28.298 E(BOND)=1543.806 E(ANGL)=1135.384 | | E(DIHE)=666.996 E(IMPR)=122.753 E(VDW )=618.019 E(ELEC)=-14720.682 | | E(HARM)=1168.146 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=19.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.633 E(kin)=62.619 temperature=4.390 | | Etotal =64.018 grad(E)=0.662 E(BOND)=62.345 E(ANGL)=47.294 | | E(DIHE)=8.296 E(IMPR)=2.857 E(VDW )=22.571 E(ELEC)=68.369 | | E(HARM)=54.325 E(CDIH)=3.152 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 200 steps ----------------------------- | E(kin)+E(total)=-5310.825 E(kin)=4199.777 temperature=294.451 | | Etotal =-9510.602 grad(E)=28.045 E(BOND)=1523.019 E(ANGL)=1135.686 | | E(DIHE)=660.275 E(IMPR)=133.743 E(VDW )=634.329 E(ELEC)=-14781.167 | | E(HARM)=1156.718 E(CDIH)=8.130 E(NCS )=0.000 E(NOE )=18.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=482.650 E(kin)=194.316 temperature=13.624 | | Etotal =361.079 grad(E)=1.257 E(BOND)=89.347 E(ANGL)=92.550 | | E(DIHE)=10.159 E(IMPR)=13.938 E(VDW )=48.955 E(ELEC)=95.083 | | E(HARM)=243.594 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=3.640 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77555 -10.23196 -21.99002 velocity [A/ps] : 0.01783 -0.00847 0.00282 ang. mom. [amu A/ps] :-178806.79553 19860.84342 9655.29602 kin. ener. [Kcal/mol] : 0.11368 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77555 -10.23196 -21.99002 velocity [A/ps] : 0.03265 -0.00035 0.04413 ang. mom. [amu A/ps] :-151880.35844-507452.84862-151027.77276 kin. ener. [Kcal/mol] : 0.86150 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77555 -10.23196 -21.99002 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)=-4798.129 E(kin)=5703.823 temperature=399.902 | | Etotal =-10501.952 grad(E)=27.085 E(BOND)=1543.273 E(ANGL)=1091.825 | | E(DIHE)=684.488 E(IMPR)=123.026 E(VDW )=679.002 E(ELEC)=-14650.734 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=16.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2265.259 E(kin)=5514.007 temperature=386.593 | | Etotal =-7779.266 grad(E)=33.819 E(BOND)=2152.895 E(ANGL)=1530.859 | | E(DIHE)=660.632 E(IMPR)=151.365 E(VDW )=517.209 E(ELEC)=-14461.261 | | E(HARM)=1641.885 E(CDIH)=8.875 E(NCS )=0.000 E(NOE )=18.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3323.437 E(kin)=5289.846 temperature=370.877 | | Etotal =-8613.283 grad(E)=31.906 E(BOND)=1901.681 E(ANGL)=1363.253 | | E(DIHE)=673.621 E(IMPR)=134.227 E(VDW )=635.606 E(ELEC)=-14601.981 | | E(HARM)=1248.817 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=21.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=851.632 E(kin)=225.390 temperature=15.802 | | Etotal =752.743 grad(E)=1.704 E(BOND)=136.071 E(ANGL)=118.327 | | E(DIHE)=8.897 E(IMPR)=9.997 E(VDW )=86.552 E(ELEC)=101.529 | | E(HARM)=553.787 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2224.763 E(kin)=5713.467 temperature=400.578 | | Etotal =-7938.229 grad(E)=34.340 E(BOND)=2061.215 E(ANGL)=1610.699 | | E(DIHE)=659.271 E(IMPR)=151.269 E(VDW )=682.113 E(ELEC)=-14658.051 | | E(HARM)=1519.970 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=27.258 | | 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)=-2213.095 E(kin)=5704.812 temperature=399.971 | | Etotal =-7917.907 grad(E)=33.543 E(BOND)=2064.430 E(ANGL)=1511.364 | | E(DIHE)=661.276 E(IMPR)=151.470 E(VDW )=599.025 E(ELEC)=-14446.579 | | E(HARM)=1506.326 E(CDIH)=9.780 E(NCS )=0.000 E(NOE )=25.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.491 E(kin)=92.025 temperature=6.452 | | Etotal =89.605 grad(E)=0.739 E(BOND)=72.957 E(ANGL)=64.089 | | E(DIHE)=3.267 E(IMPR)=5.599 E(VDW )=64.105 E(ELEC)=103.450 | | E(HARM)=36.079 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=4.523 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2768.266 E(kin)=5497.329 temperature=385.424 | | Etotal =-8265.595 grad(E)=32.725 E(BOND)=1983.055 E(ANGL)=1437.309 | | E(DIHE)=667.449 E(IMPR)=142.849 E(VDW )=617.316 E(ELEC)=-14524.280 | | E(HARM)=1377.572 E(CDIH)=9.778 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=819.121 E(kin)=269.599 temperature=18.902 | | Etotal =638.915 grad(E)=1.547 E(BOND)=136.165 E(ANGL)=120.576 | | E(DIHE)=9.111 E(IMPR)=11.831 E(VDW )=78.326 E(ELEC)=128.618 | | E(HARM)=413.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=3.879 | | 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 467993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2267.408 E(kin)=5717.077 temperature=400.831 | | Etotal =-7984.485 grad(E)=33.143 E(BOND)=2031.549 E(ANGL)=1484.110 | | E(DIHE)=661.694 E(IMPR)=147.832 E(VDW )=575.165 E(ELEC)=-14360.437 | | E(HARM)=1447.950 E(CDIH)=10.496 E(NCS )=0.000 E(NOE )=17.158 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2273.763 E(kin)=5710.488 temperature=400.369 | | Etotal =-7984.252 grad(E)=33.423 E(BOND)=2047.409 E(ANGL)=1502.077 | | E(DIHE)=653.525 E(IMPR)=146.305 E(VDW )=642.572 E(ELEC)=-14479.282 | | E(HARM)=1473.128 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=20.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.765 E(kin)=85.975 temperature=6.028 | | Etotal =86.658 grad(E)=0.689 E(BOND)=57.878 E(ANGL)=55.633 | | E(DIHE)=4.734 E(IMPR)=3.067 E(VDW )=51.537 E(ELEC)=103.123 | | E(HARM)=29.050 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2603.432 E(kin)=5568.382 temperature=390.406 | | Etotal =-8171.814 grad(E)=32.957 E(BOND)=2004.507 E(ANGL)=1458.898 | | E(DIHE)=662.807 E(IMPR)=144.001 E(VDW )=625.735 E(ELEC)=-14509.280 | | E(HARM)=1409.424 E(CDIH)=9.600 E(NCS )=0.000 E(NOE )=22.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=708.478 E(kin)=247.016 temperature=17.319 | | Etotal =540.587 grad(E)=1.365 E(BOND)=119.990 E(ANGL)=107.964 | | E(DIHE)=10.291 E(IMPR)=9.955 E(VDW )=71.534 E(ELEC)=122.569 | | E(HARM)=340.621 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=4.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2366.203 E(kin)=5808.866 temperature=407.266 | | Etotal =-8175.069 grad(E)=32.528 E(BOND)=1994.749 E(ANGL)=1388.263 | | E(DIHE)=675.943 E(IMPR)=148.312 E(VDW )=654.274 E(ELEC)=-14444.786 | | E(HARM)=1372.079 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=20.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2299.450 E(kin)=5724.386 temperature=401.343 | | Etotal =-8023.836 grad(E)=33.367 E(BOND)=2044.665 E(ANGL)=1485.156 | | E(DIHE)=669.569 E(IMPR)=145.709 E(VDW )=619.345 E(ELEC)=-14490.688 | | E(HARM)=1465.484 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=26.930 | | 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)=26.614 E(kin)=74.147 temperature=5.199 | | Etotal =81.621 grad(E)=0.626 E(BOND)=63.408 E(ANGL)=47.694 | | E(DIHE)=5.848 E(IMPR)=3.096 E(VDW )=15.831 E(ELEC)=60.499 | | E(HARM)=34.250 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=5.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2527.436 E(kin)=5607.383 temperature=393.140 | | Etotal =-8134.819 grad(E)=33.060 E(BOND)=2014.546 E(ANGL)=1465.463 | | E(DIHE)=664.498 E(IMPR)=144.428 E(VDW )=624.137 E(ELEC)=-14504.632 | | E(HARM)=1423.439 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=23.604 | | 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 200 steps ----------------------- | E(kin)+E(total)=627.662 E(kin)=227.377 temperature=15.942 | | Etotal =474.286 grad(E)=1.235 E(BOND)=110.026 E(ANGL)=97.160 | | E(DIHE)=9.826 E(IMPR)=8.790 E(VDW )=62.515 E(ELEC)=110.667 | | E(HARM)=296.479 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=4.777 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77628 -10.23123 -21.99326 velocity [A/ps] : -0.00477 0.05483 0.04716 ang. mom. [amu A/ps] : -31920.15128 48033.37937 46903.36617 kin. ener. [Kcal/mol] : 1.50171 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1885 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77628 -10.23123 -21.99326 velocity [A/ps] : -0.03069 0.01433 0.00033 ang. mom. [amu A/ps] : -3915.48749 6184.54333 64981.59717 kin. ener. [Kcal/mol] : 0.32810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77628 -10.23123 -21.99326 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)=-2383.833 E(kin)=7163.315 temperature=502.228 | | Etotal =-9547.148 grad(E)=32.048 E(BOND)=1994.749 E(ANGL)=1388.263 | | E(DIHE)=675.943 E(IMPR)=148.312 E(VDW )=654.274 E(ELEC)=-14444.786 | | E(HARM)=0.000 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=20.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=725.098 E(kin)=6982.934 temperature=489.582 | | Etotal =-6257.836 grad(E)=38.467 E(BOND)=2574.525 E(ANGL)=1884.762 | | E(DIHE)=671.739 E(IMPR)=165.798 E(VDW )=465.299 E(ELEC)=-14062.385 | | E(HARM)=1994.025 E(CDIH)=21.227 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-679.345 E(kin)=6620.288 temperature=464.156 | | Etotal =-7299.633 grad(E)=36.569 E(BOND)=2352.694 E(ANGL)=1734.020 | | E(DIHE)=677.417 E(IMPR)=152.864 E(VDW )=607.535 E(ELEC)=-14359.335 | | E(HARM)=1500.044 E(CDIH)=11.980 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1046.525 E(kin)=235.840 temperature=16.535 | | Etotal =968.126 grad(E)=1.650 E(BOND)=161.021 E(ANGL)=145.444 | | E(DIHE)=3.530 E(IMPR)=6.831 E(VDW )=99.622 E(ELEC)=140.464 | | E(HARM)=682.358 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=4.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=656.376 E(kin)=6974.031 temperature=488.957 | | Etotal =-6317.655 grad(E)=39.362 E(BOND)=2574.331 E(ANGL)=2033.910 | | E(DIHE)=659.111 E(IMPR)=180.728 E(VDW )=682.582 E(ELEC)=-14303.842 | | E(HARM)=1812.593 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=32.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=699.892 E(kin)=7143.824 temperature=500.862 | | Etotal =-6443.932 grad(E)=38.483 E(BOND)=2564.477 E(ANGL)=1906.916 | | E(DIHE)=664.592 E(IMPR)=170.331 E(VDW )=542.176 E(ELEC)=-14120.557 | | E(HARM)=1788.594 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=26.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.642 E(kin)=90.962 temperature=6.377 | | Etotal =99.860 grad(E)=0.713 E(BOND)=45.858 E(ANGL)=72.279 | | E(DIHE)=5.611 E(IMPR)=6.182 E(VDW )=70.486 E(ELEC)=66.758 | | E(HARM)=67.805 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=10.273 E(kin)=6882.056 temperature=482.509 | | Etotal =-6871.782 grad(E)=37.526 E(BOND)=2458.585 E(ANGL)=1820.468 | | E(DIHE)=671.004 E(IMPR)=161.597 E(VDW )=574.856 E(ELEC)=-14239.946 | | E(HARM)=1644.319 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=24.974 | | 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 100 steps ----------------------- | E(kin)+E(total)=1012.109 E(kin)=316.970 temperature=22.223 | | Etotal =810.356 grad(E)=1.591 E(BOND)=158.834 E(ANGL)=143.744 | | E(DIHE)=7.943 E(IMPR)=10.896 E(VDW )=92.274 E(ELEC)=162.318 | | E(HARM)=505.886 E(CDIH)=4.139 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 | ------------------------------------------------------------------------------- NBONDS: found 469097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=585.995 E(kin)=7100.544 temperature=497.827 | | Etotal =-6514.548 grad(E)=38.278 E(BOND)=2538.025 E(ANGL)=1899.295 | | E(DIHE)=656.413 E(IMPR)=174.341 E(VDW )=581.209 E(ELEC)=-14170.652 | | E(HARM)=1761.921 E(CDIH)=13.852 E(NCS )=0.000 E(NOE )=31.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=591.306 E(kin)=7144.710 temperature=500.924 | | Etotal =-6553.403 grad(E)=38.406 E(BOND)=2556.261 E(ANGL)=1887.845 | | E(DIHE)=654.535 E(IMPR)=165.417 E(VDW )=643.854 E(ELEC)=-14268.497 | | E(HARM)=1768.619 E(CDIH)=11.266 E(NCS )=0.000 E(NOE )=27.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.865 E(kin)=88.145 temperature=6.180 | | Etotal =105.169 grad(E)=0.584 E(BOND)=45.202 E(ANGL)=63.099 | | E(DIHE)=7.300 E(IMPR)=8.528 E(VDW )=60.157 E(ELEC)=83.154 | | E(HARM)=39.600 E(CDIH)=2.235 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=203.951 E(kin)=6969.607 temperature=488.647 | | Etotal =-6765.656 grad(E)=37.819 E(BOND)=2491.144 E(ANGL)=1842.927 | | E(DIHE)=665.515 E(IMPR)=162.871 E(VDW )=597.855 E(ELEC)=-14249.463 | | E(HARM)=1685.752 E(CDIH)=11.996 E(NCS )=0.000 E(NOE )=25.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=871.609 E(kin)=291.376 temperature=20.429 | | Etotal =681.173 grad(E)=1.405 E(BOND)=140.072 E(ANGL)=126.928 | | E(DIHE)=10.959 E(IMPR)=10.326 E(VDW )=89.109 E(ELEC)=141.601 | | E(HARM)=417.816 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=5.796 | | 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 468202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=582.565 E(kin)=7180.603 temperature=503.440 | | Etotal =-6598.037 grad(E)=37.988 E(BOND)=2529.782 E(ANGL)=1806.064 | | E(DIHE)=674.806 E(IMPR)=163.586 E(VDW )=651.825 E(ELEC)=-14092.140 | | E(HARM)=1622.139 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=29.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=566.128 E(kin)=7134.592 temperature=500.215 | | Etotal =-6568.465 grad(E)=38.325 E(BOND)=2541.390 E(ANGL)=1853.059 | | E(DIHE)=664.357 E(IMPR)=162.450 E(VDW )=566.994 E(ELEC)=-14126.426 | | E(HARM)=1727.269 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=27.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.777 E(kin)=70.664 temperature=4.954 | | Etotal =76.746 grad(E)=0.509 E(BOND)=35.380 E(ANGL)=52.615 | | E(DIHE)=6.334 E(IMPR)=5.259 E(VDW )=44.257 E(ELEC)=25.276 | | E(HARM)=35.876 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=2.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=294.495 E(kin)=7010.853 temperature=491.539 | | Etotal =-6716.358 grad(E)=37.946 E(BOND)=2503.705 E(ANGL)=1845.460 | | E(DIHE)=665.225 E(IMPR)=162.766 E(VDW )=590.140 E(ELEC)=-14218.704 | | E(HARM)=1696.131 E(CDIH)=12.683 E(NCS )=0.000 E(NOE )=26.235 | | 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 200 steps ----------------------- | E(kin)+E(total)=771.186 E(kin)=264.627 temperature=18.553 | | Etotal =597.295 grad(E)=1.262 E(BOND)=124.505 E(ANGL)=113.113 | | E(DIHE)=10.018 E(IMPR)=9.323 E(VDW )=81.386 E(ELEC)=134.299 | | E(HARM)=362.729 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=5.289 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.01881 -0.02119 -0.00749 ang. mom. [amu A/ps] : 58187.14880 177253.74009 127126.47447 kin. ener. [Kcal/mol] : 0.24567 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: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4785 SELRPN: 0 atoms have been selected out of 4785 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.06714 0.00446 -0.02526 ang. mom. [amu A/ps] : 65879.63056 -93571.37201 161631.32966 kin. ener. [Kcal/mol] : 1.47715 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 12505 exclusions, 4287 interactions(1-4) and 8218 GB exclusions NBONDS: found 467540 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)=166.903 E(kin)=7037.467 temperature=493.405 | | Etotal =-6870.564 grad(E)=37.549 E(BOND)=2529.782 E(ANGL)=1806.064 | | E(DIHE)=2024.419 E(IMPR)=163.586 E(VDW )=651.825 E(ELEC)=-14092.140 | | E(HARM)=0.000 E(CDIH)=16.740 E(NCS )=0.000 E(NOE )=29.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25.952 E(kin)=7215.005 temperature=505.852 | | Etotal =-7240.957 grad(E)=36.385 E(BOND)=2351.881 E(ANGL)=2069.923 | | E(DIHE)=1656.301 E(IMPR)=204.500 E(VDW )=484.489 E(ELEC)=-14049.560 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=25.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=145.560 E(kin)=7157.364 temperature=501.811 | | Etotal =-7011.804 grad(E)=36.951 E(BOND)=2446.250 E(ANGL)=1931.351 | | E(DIHE)=1806.675 E(IMPR)=188.366 E(VDW )=660.531 E(ELEC)=-14093.723 | | E(HARM)=0.000 E(CDIH)=15.977 E(NCS )=0.000 E(NOE )=32.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.698 E(kin)=68.611 temperature=4.810 | | Etotal =110.745 grad(E)=0.289 E(BOND)=60.402 E(ANGL)=84.397 | | E(DIHE)=99.545 E(IMPR)=15.075 E(VDW )=105.799 E(ELEC)=52.437 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=3.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-414.164 E(kin)=7149.584 temperature=501.266 | | Etotal =-7563.748 grad(E)=36.960 E(BOND)=2357.887 E(ANGL)=2070.069 | | E(DIHE)=1558.423 E(IMPR)=216.666 E(VDW )=397.368 E(ELEC)=-14216.728 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=37.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-268.014 E(kin)=7180.335 temperature=503.422 | | Etotal =-7448.349 grad(E)=36.424 E(BOND)=2371.112 E(ANGL)=2051.086 | | E(DIHE)=1615.695 E(IMPR)=213.377 E(VDW )=394.405 E(ELEC)=-14151.278 | | E(HARM)=0.000 E(CDIH)=17.361 E(NCS )=0.000 E(NOE )=39.894 | | 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)=115.514 E(kin)=63.263 temperature=4.435 | | Etotal =112.688 grad(E)=0.353 E(BOND)=61.131 E(ANGL)=34.996 | | E(DIHE)=27.660 E(IMPR)=7.503 E(VDW )=44.375 E(ELEC)=40.920 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=10.331 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-61.227 E(kin)=7168.849 temperature=502.616 | | Etotal =-7230.076 grad(E)=36.688 E(BOND)=2408.681 E(ANGL)=1991.218 | | E(DIHE)=1711.185 E(IMPR)=200.872 E(VDW )=527.468 E(ELEC)=-14122.500 | | E(HARM)=0.000 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=36.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.731 E(kin)=66.984 temperature=4.696 | | Etotal =245.203 grad(E)=0.416 E(BOND)=71.443 E(ANGL)=88.079 | | E(DIHE)=120.231 E(IMPR)=17.267 E(VDW )=155.843 E(ELEC)=55.137 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=8.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-752.442 E(kin)=7185.131 temperature=503.758 | | Etotal =-7937.573 grad(E)=36.238 E(BOND)=2279.536 E(ANGL)=2021.426 | | E(DIHE)=1576.321 E(IMPR)=236.413 E(VDW )=515.752 E(ELEC)=-14631.193 | | E(HARM)=0.000 E(CDIH)=21.675 E(NCS )=0.000 E(NOE )=42.498 | | 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)=-664.596 E(kin)=7173.454 temperature=502.939 | | Etotal =-7838.050 grad(E)=35.984 E(BOND)=2322.954 E(ANGL)=2001.856 | | E(DIHE)=1553.267 E(IMPR)=228.116 E(VDW )=429.931 E(ELEC)=-14431.395 | | E(HARM)=0.000 E(CDIH)=14.706 E(NCS )=0.000 E(NOE )=42.515 | | 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 50 steps ----------------------- | E(kin)+E(total)=101.974 E(kin)=69.335 temperature=4.861 | | Etotal =95.943 grad(E)=0.481 E(BOND)=54.361 E(ANGL)=33.236 | | E(DIHE)=20.392 E(IMPR)=4.989 E(VDW )=46.736 E(ELEC)=104.177 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=7.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-262.350 E(kin)=7170.384 temperature=502.724 | | Etotal =-7432.734 grad(E)=36.453 E(BOND)=2380.106 E(ANGL)=1994.764 | | E(DIHE)=1658.545 E(IMPR)=209.953 E(VDW )=494.955 E(ELEC)=-14225.465 | | E(HARM)=0.000 E(CDIH)=16.015 E(NCS )=0.000 E(NOE )=38.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=344.879 E(kin)=67.811 temperature=4.754 | | Etotal =353.966 grad(E)=0.550 E(BOND)=77.595 E(ANGL)=74.601 | | E(DIHE)=123.763 E(IMPR)=19.288 E(VDW )=137.962 E(ELEC)=163.853 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=8.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1038.165 E(kin)=7208.056 temperature=505.365 | | Etotal =-8246.222 grad(E)=35.368 E(BOND)=2295.164 E(ANGL)=1939.676 | | E(DIHE)=1535.080 E(IMPR)=227.434 E(VDW )=535.111 E(ELEC)=-14833.251 | | E(HARM)=0.000 E(CDIH)=14.679 E(NCS )=0.000 E(NOE )=39.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-864.168 E(kin)=7166.895 temperature=502.479 | | Etotal =-8031.062 grad(E)=35.745 E(BOND)=2301.188 E(ANGL)=1992.954 | | E(DIHE)=1554.045 E(IMPR)=239.669 E(VDW )=552.189 E(ELEC)=-14729.960 | | E(HARM)=0.000 E(CDIH)=15.717 E(NCS )=0.000 E(NOE )=43.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.233 E(kin)=63.275 temperature=4.436 | | Etotal =110.117 grad(E)=0.427 E(BOND)=52.177 E(ANGL)=39.796 | | E(DIHE)=14.542 E(IMPR)=6.437 E(VDW )=16.410 E(ELEC)=52.909 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=3.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-412.804 E(kin)=7169.512 temperature=502.663 | | Etotal =-7582.316 grad(E)=36.276 E(BOND)=2360.376 E(ANGL)=1994.312 | | E(DIHE)=1632.420 E(IMPR)=217.382 E(VDW )=509.264 E(ELEC)=-14351.589 | | E(HARM)=0.000 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=39.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=398.020 E(kin)=66.723 temperature=4.678 | | Etotal =405.123 grad(E)=0.606 E(BOND)=79.775 E(ANGL)=67.605 | | E(DIHE)=116.570 E(IMPR)=21.329 E(VDW )=122.298 E(ELEC)=261.834 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=7.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1128.689 E(kin)=7120.066 temperature=499.196 | | Etotal =-8248.755 grad(E)=35.003 E(BOND)=2255.142 E(ANGL)=2061.072 | | E(DIHE)=1541.741 E(IMPR)=251.683 E(VDW )=482.339 E(ELEC)=-14893.202 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=36.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1138.422 E(kin)=7139.009 temperature=500.524 | | Etotal =-8277.431 grad(E)=35.394 E(BOND)=2270.780 E(ANGL)=2026.828 | | E(DIHE)=1535.721 E(IMPR)=241.649 E(VDW )=519.896 E(ELEC)=-14929.314 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=43.631 | | 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)=45.299 E(kin)=46.627 temperature=3.269 | | Etotal =55.843 grad(E)=0.249 E(BOND)=48.474 E(ANGL)=32.011 | | E(DIHE)=11.423 E(IMPR)=9.382 E(VDW )=23.746 E(ELEC)=38.279 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=3.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-557.928 E(kin)=7163.411 temperature=502.235 | | Etotal =-7721.339 grad(E)=36.100 E(BOND)=2342.457 E(ANGL)=2000.815 | | E(DIHE)=1613.081 E(IMPR)=222.235 E(VDW )=511.390 E(ELEC)=-14467.134 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=40.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=459.771 E(kin)=64.384 temperature=4.514 | | Etotal =457.420 grad(E)=0.656 E(BOND)=82.738 E(ANGL)=63.486 | | E(DIHE)=111.324 E(IMPR)=21.812 E(VDW )=109.983 E(ELEC)=329.456 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=7.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1263.198 E(kin)=7074.669 temperature=496.013 | | Etotal =-8337.866 grad(E)=35.148 E(BOND)=2289.478 E(ANGL)=1978.985 | | E(DIHE)=1568.391 E(IMPR)=221.871 E(VDW )=480.668 E(ELEC)=-14937.040 | | E(HARM)=0.000 E(CDIH)=15.891 E(NCS )=0.000 E(NOE )=43.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1221.145 E(kin)=7147.120 temperature=501.093 | | Etotal =-8368.265 grad(E)=35.290 E(BOND)=2258.890 E(ANGL)=1988.973 | | E(DIHE)=1563.605 E(IMPR)=243.258 E(VDW )=494.693 E(ELEC)=-14965.062 | | E(HARM)=0.000 E(CDIH)=15.092 E(NCS )=0.000 E(NOE )=32.286 | | 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 50 steps ----------------------- | E(kin)+E(total)=80.781 E(kin)=62.695 temperature=4.396 | | Etotal =91.949 grad(E)=0.303 E(BOND)=58.600 E(ANGL)=44.580 | | E(DIHE)=13.584 E(IMPR)=10.105 E(VDW )=11.775 E(ELEC)=50.050 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-668.464 E(kin)=7160.696 temperature=502.045 | | Etotal =-7829.160 grad(E)=35.965 E(BOND)=2328.529 E(ANGL)=1998.841 | | E(DIHE)=1604.835 E(IMPR)=225.739 E(VDW )=508.608 E(ELEC)=-14550.122 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=39.038 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=488.198 E(kin)=64.392 temperature=4.515 | | Etotal =483.629 grad(E)=0.682 E(BOND)=85.129 E(ANGL)=60.905 | | E(DIHE)=103.432 E(IMPR)=21.792 E(VDW )=100.708 E(ELEC)=353.983 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=7.753 | | 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 496718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1198.508 E(kin)=7054.563 temperature=494.604 | | Etotal =-8253.072 grad(E)=35.949 E(BOND)=2304.869 E(ANGL)=2062.673 | | E(DIHE)=1525.798 E(IMPR)=223.398 E(VDW )=358.565 E(ELEC)=-14776.165 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=31.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1161.141 E(kin)=7124.965 temperature=499.540 | | Etotal =-8286.106 grad(E)=35.427 E(BOND)=2262.242 E(ANGL)=1986.467 | | E(DIHE)=1561.652 E(IMPR)=229.324 E(VDW )=411.984 E(ELEC)=-14784.991 | | E(HARM)=0.000 E(CDIH)=13.109 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 50 steps ----------------------- | E(kin)+E(total)=41.639 E(kin)=60.167 temperature=4.218 | | Etotal =64.537 grad(E)=0.390 E(BOND)=47.782 E(ANGL)=29.260 | | E(DIHE)=17.620 E(IMPR)=3.837 E(VDW )=28.401 E(ELEC)=48.958 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=4.028 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-738.846 E(kin)=7155.592 temperature=501.687 | | Etotal =-7894.438 grad(E)=35.888 E(BOND)=2319.060 E(ANGL)=1997.073 | | E(DIHE)=1598.666 E(IMPR)=226.251 E(VDW )=494.804 E(ELEC)=-14583.675 | | E(HARM)=0.000 E(CDIH)=15.049 E(NCS )=0.000 E(NOE )=38.334 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=484.003 E(kin)=65.019 temperature=4.559 | | Etotal =476.073 grad(E)=0.675 E(BOND)=84.118 E(ANGL)=57.625 | | E(DIHE)=97.173 E(IMPR)=20.266 E(VDW )=99.758 E(ELEC)=338.379 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=7.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 505167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1394.284 E(kin)=7163.887 temperature=502.268 | | Etotal =-8558.170 grad(E)=34.971 E(BOND)=2306.458 E(ANGL)=1973.923 | | E(DIHE)=1502.482 E(IMPR)=247.752 E(VDW )=450.700 E(ELEC)=-15109.368 | | E(HARM)=0.000 E(CDIH)=17.619 E(NCS )=0.000 E(NOE )=52.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1274.598 E(kin)=7157.406 temperature=501.814 | | Etotal =-8432.004 grad(E)=35.275 E(BOND)=2252.578 E(ANGL)=2002.764 | | E(DIHE)=1516.325 E(IMPR)=234.557 E(VDW )=434.882 E(ELEC)=-14919.332 | | E(HARM)=0.000 E(CDIH)=14.667 E(NCS )=0.000 E(NOE )=31.555 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.322 E(kin)=42.593 temperature=2.986 | | Etotal =73.914 grad(E)=0.315 E(BOND)=49.737 E(ANGL)=32.883 | | E(DIHE)=10.116 E(IMPR)=8.980 E(VDW )=44.680 E(ELEC)=109.634 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-805.815 E(kin)=7155.819 temperature=501.703 | | Etotal =-7961.634 grad(E)=35.811 E(BOND)=2310.749 E(ANGL)=1997.785 | | E(DIHE)=1588.373 E(IMPR)=227.289 E(VDW )=487.314 E(ELEC)=-14625.632 | | E(HARM)=0.000 E(CDIH)=15.001 E(NCS )=0.000 E(NOE )=37.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=486.544 E(kin)=62.659 temperature=4.393 | | Etotal =480.213 grad(E)=0.672 E(BOND)=83.570 E(ANGL)=55.174 | | E(DIHE)=94.956 E(IMPR)=19.417 E(VDW )=96.695 E(ELEC)=337.658 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=7.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1391.145 E(kin)=7223.842 temperature=506.472 | | Etotal =-8614.986 grad(E)=34.650 E(BOND)=2275.082 E(ANGL)=1938.401 | | E(DIHE)=1520.351 E(IMPR)=236.996 E(VDW )=427.035 E(ELEC)=-15066.717 | | E(HARM)=0.000 E(CDIH)=19.347 E(NCS )=0.000 E(NOE )=34.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1429.573 E(kin)=7131.658 temperature=500.009 | | Etotal =-8561.231 grad(E)=35.109 E(BOND)=2241.385 E(ANGL)=2010.418 | | E(DIHE)=1516.393 E(IMPR)=251.253 E(VDW )=422.362 E(ELEC)=-15057.087 | | E(HARM)=0.000 E(CDIH)=16.500 E(NCS )=0.000 E(NOE )=37.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.602 E(kin)=57.076 temperature=4.002 | | Etotal =73.955 grad(E)=0.282 E(BOND)=42.486 E(ANGL)=30.806 | | E(DIHE)=6.893 E(IMPR)=10.972 E(VDW )=26.807 E(ELEC)=57.621 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=7.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-875.122 E(kin)=7153.134 temperature=501.515 | | Etotal =-8028.256 grad(E)=35.733 E(BOND)=2303.042 E(ANGL)=1999.188 | | E(DIHE)=1580.375 E(IMPR)=229.952 E(VDW )=480.097 E(ELEC)=-14673.571 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=37.493 | | 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 450 steps ----------------------- | E(kin)+E(total)=499.168 E(kin)=62.527 temperature=4.384 | | Etotal =491.016 grad(E)=0.678 E(BOND)=82.968 E(ANGL)=53.171 | | E(DIHE)=92.368 E(IMPR)=20.130 E(VDW )=93.848 E(ELEC)=346.554 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=7.753 | | 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 522857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1622.864 E(kin)=7217.957 temperature=506.059 | | Etotal =-8840.821 grad(E)=34.485 E(BOND)=2224.580 E(ANGL)=1994.298 | | E(DIHE)=1507.102 E(IMPR)=235.928 E(VDW )=559.349 E(ELEC)=-15413.332 | | E(HARM)=0.000 E(CDIH)=27.903 E(NCS )=0.000 E(NOE )=23.351 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1519.790 E(kin)=7160.599 temperature=502.038 | | Etotal =-8680.389 grad(E)=35.004 E(BOND)=2230.325 E(ANGL)=1983.444 | | E(DIHE)=1513.046 E(IMPR)=236.749 E(VDW )=422.272 E(ELEC)=-15118.566 | | E(HARM)=0.000 E(CDIH)=19.517 E(NCS )=0.000 E(NOE )=32.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.870 E(kin)=42.961 temperature=3.012 | | Etotal =67.983 grad(E)=0.252 E(BOND)=38.762 E(ANGL)=41.441 | | E(DIHE)=12.364 E(IMPR)=6.077 E(VDW )=57.473 E(ELEC)=107.363 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=3.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-939.589 E(kin)=7153.881 temperature=501.567 | | Etotal =-8093.469 grad(E)=35.660 E(BOND)=2295.770 E(ANGL)=1997.614 | | E(DIHE)=1573.642 E(IMPR)=230.632 E(VDW )=474.315 E(ELEC)=-14718.071 | | E(HARM)=0.000 E(CDIH)=15.602 E(NCS )=0.000 E(NOE )=37.026 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=511.862 E(kin)=60.895 temperature=4.269 | | Etotal =505.692 grad(E)=0.684 E(BOND)=82.593 E(ANGL)=52.331 | | E(DIHE)=90.010 E(IMPR)=19.301 E(VDW )=92.510 E(ELEC)=356.460 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=7.593 | | 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 530401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1833.144 E(kin)=7132.956 temperature=500.100 | | Etotal =-8966.100 grad(E)=34.778 E(BOND)=2194.516 E(ANGL)=1982.623 | | E(DIHE)=1525.223 E(IMPR)=215.201 E(VDW )=507.324 E(ELEC)=-15442.180 | | E(HARM)=0.000 E(CDIH)=11.332 E(NCS )=0.000 E(NOE )=39.861 | | 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)=-1738.647 E(kin)=7156.360 temperature=501.741 | | Etotal =-8895.007 grad(E)=34.770 E(BOND)=2206.407 E(ANGL)=1980.330 | | E(DIHE)=1523.014 E(IMPR)=237.592 E(VDW )=517.060 E(ELEC)=-15411.172 | | E(HARM)=0.000 E(CDIH)=21.662 E(NCS )=0.000 E(NOE )=30.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.305 E(kin)=44.194 temperature=3.099 | | Etotal =82.535 grad(E)=0.290 E(BOND)=40.749 E(ANGL)=33.240 | | E(DIHE)=9.813 E(IMPR)=8.117 E(VDW )=21.432 E(ELEC)=56.264 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=5.493 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1012.230 E(kin)=7154.106 temperature=501.583 | | Etotal =-8166.336 grad(E)=35.579 E(BOND)=2287.647 E(ANGL)=1996.043 | | E(DIHE)=1569.040 E(IMPR)=231.264 E(VDW )=478.201 E(ELEC)=-14781.080 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=36.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=539.852 E(kin)=59.575 temperature=4.177 | | Etotal =534.969 grad(E)=0.706 E(BOND)=83.740 E(ANGL)=51.134 | | E(DIHE)=87.097 E(IMPR)=18.672 E(VDW )=89.290 E(ELEC)=394.338 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=7.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1744.587 E(kin)=7180.349 temperature=503.423 | | Etotal =-8924.935 grad(E)=34.992 E(BOND)=2206.074 E(ANGL)=2043.063 | | E(DIHE)=1522.216 E(IMPR)=242.054 E(VDW )=455.551 E(ELEC)=-15429.676 | | E(HARM)=0.000 E(CDIH)=17.090 E(NCS )=0.000 E(NOE )=18.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1734.099 E(kin)=7122.578 temperature=499.372 | | Etotal =-8856.677 grad(E)=34.849 E(BOND)=2218.762 E(ANGL)=2000.145 | | E(DIHE)=1530.410 E(IMPR)=237.172 E(VDW )=486.323 E(ELEC)=-15377.791 | | E(HARM)=0.000 E(CDIH)=17.130 E(NCS )=0.000 E(NOE )=31.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.341 E(kin)=55.610 temperature=3.899 | | Etotal =59.714 grad(E)=0.353 E(BOND)=36.772 E(ANGL)=39.309 | | E(DIHE)=7.445 E(IMPR)=10.181 E(VDW )=15.351 E(ELEC)=28.210 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=7.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1072.386 E(kin)=7151.479 temperature=501.399 | | Etotal =-8223.865 grad(E)=35.518 E(BOND)=2281.906 E(ANGL)=1996.385 | | E(DIHE)=1565.821 E(IMPR)=231.757 E(VDW )=478.877 E(ELEC)=-14830.806 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=35.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=554.201 E(kin)=59.892 temperature=4.199 | | Etotal =546.850 grad(E)=0.713 E(BOND)=83.085 E(ANGL)=50.268 | | E(DIHE)=84.097 E(IMPR)=18.191 E(VDW )=85.633 E(ELEC)=412.079 | | E(HARM)=0.000 E(CDIH)=4.633 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 546532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1832.825 E(kin)=7149.228 temperature=501.241 | | Etotal =-8982.053 grad(E)=34.561 E(BOND)=2213.987 E(ANGL)=1937.846 | | E(DIHE)=1513.329 E(IMPR)=228.619 E(VDW )=408.049 E(ELEC)=-15326.099 | | E(HARM)=0.000 E(CDIH)=13.465 E(NCS )=0.000 E(NOE )=28.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.707 E(kin)=7140.350 temperature=500.618 | | Etotal =-8925.058 grad(E)=34.770 E(BOND)=2199.563 E(ANGL)=1984.530 | | E(DIHE)=1529.755 E(IMPR)=225.821 E(VDW )=410.176 E(ELEC)=-15324.094 | | E(HARM)=0.000 E(CDIH)=19.534 E(NCS )=0.000 E(NOE )=29.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.650 E(kin)=41.130 temperature=2.884 | | Etotal =47.653 grad(E)=0.281 E(BOND)=37.057 E(ANGL)=28.591 | | E(DIHE)=9.475 E(IMPR)=6.408 E(VDW )=48.407 E(ELEC)=66.282 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=5.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1127.180 E(kin)=7150.623 temperature=501.338 | | Etotal =-8277.803 grad(E)=35.461 E(BOND)=2275.572 E(ANGL)=1995.473 | | E(DIHE)=1563.046 E(IMPR)=231.300 E(VDW )=473.593 E(ELEC)=-14868.751 | | E(HARM)=0.000 E(CDIH)=16.489 E(NCS )=0.000 E(NOE )=35.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=565.315 E(kin)=58.737 temperature=4.118 | | Etotal =557.788 grad(E)=0.718 E(BOND)=83.422 E(ANGL)=49.044 | | E(DIHE)=81.410 E(IMPR)=17.638 E(VDW )=85.348 E(ELEC)=417.568 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=7.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1745.220 E(kin)=7102.039 temperature=497.932 | | Etotal =-8847.260 grad(E)=34.568 E(BOND)=2223.302 E(ANGL)=2017.052 | | E(DIHE)=1508.026 E(IMPR)=236.614 E(VDW )=457.302 E(ELEC)=-15336.791 | | E(HARM)=0.000 E(CDIH)=17.861 E(NCS )=0.000 E(NOE )=29.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.958 E(kin)=7118.591 temperature=499.093 | | Etotal =-8909.549 grad(E)=34.753 E(BOND)=2202.713 E(ANGL)=2023.984 | | E(DIHE)=1508.895 E(IMPR)=241.299 E(VDW )=474.143 E(ELEC)=-15407.361 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=31.392 | | 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)=39.925 E(kin)=36.742 temperature=2.576 | | Etotal =54.693 grad(E)=0.249 E(BOND)=39.606 E(ANGL)=39.764 | | E(DIHE)=11.425 E(IMPR)=5.487 E(VDW )=28.438 E(ELEC)=41.426 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=4.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1174.593 E(kin)=7148.335 temperature=501.178 | | Etotal =-8322.927 grad(E)=35.410 E(BOND)=2270.368 E(ANGL)=1997.509 | | E(DIHE)=1559.178 E(IMPR)=232.014 E(VDW )=473.632 E(ELEC)=-14907.223 | | E(HARM)=0.000 E(CDIH)=16.410 E(NCS )=0.000 E(NOE )=35.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=571.044 E(kin)=58.035 temperature=4.069 | | Etotal =561.773 grad(E)=0.718 E(BOND)=83.224 E(ANGL)=48.994 | | E(DIHE)=79.737 E(IMPR)=17.253 E(VDW )=82.594 E(ELEC)=425.761 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=7.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1846.211 E(kin)=7196.712 temperature=504.570 | | Etotal =-9042.923 grad(E)=34.684 E(BOND)=2185.030 E(ANGL)=1986.271 | | E(DIHE)=1491.996 E(IMPR)=240.747 E(VDW )=298.539 E(ELEC)=-15302.659 | | E(HARM)=0.000 E(CDIH)=27.919 E(NCS )=0.000 E(NOE )=29.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.762 E(kin)=7148.175 temperature=501.167 | | Etotal =-8914.937 grad(E)=34.749 E(BOND)=2206.681 E(ANGL)=2012.562 | | E(DIHE)=1493.989 E(IMPR)=237.406 E(VDW )=370.039 E(ELEC)=-15284.356 | | E(HARM)=0.000 E(CDIH)=18.118 E(NCS )=0.000 E(NOE )=30.624 | | 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)=50.234 E(kin)=42.256 temperature=2.963 | | Etotal =69.551 grad(E)=0.228 E(BOND)=31.767 E(ANGL)=30.658 | | E(DIHE)=8.550 E(IMPR)=9.395 E(VDW )=39.798 E(ELEC)=29.864 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1214.071 E(kin)=7148.324 temperature=501.177 | | Etotal =-8362.395 grad(E)=35.366 E(BOND)=2266.122 E(ANGL)=1998.513 | | E(DIHE)=1554.832 E(IMPR)=232.374 E(VDW )=466.726 E(ELEC)=-14932.365 | | E(HARM)=0.000 E(CDIH)=16.524 E(NCS )=0.000 E(NOE )=34.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=571.261 E(kin)=57.119 temperature=4.005 | | Etotal =562.743 grad(E)=0.716 E(BOND)=82.366 E(ANGL)=48.136 | | E(DIHE)=78.762 E(IMPR)=16.897 E(VDW )=84.501 E(ELEC)=422.015 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=7.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1859.443 E(kin)=7110.139 temperature=498.500 | | Etotal =-8969.582 grad(E)=34.741 E(BOND)=2162.362 E(ANGL)=2029.785 | | E(DIHE)=1496.485 E(IMPR)=242.124 E(VDW )=363.667 E(ELEC)=-15321.843 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=42.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1889.698 E(kin)=7130.667 temperature=499.939 | | Etotal =-9020.365 grad(E)=34.554 E(BOND)=2185.480 E(ANGL)=2007.183 | | E(DIHE)=1502.942 E(IMPR)=232.843 E(VDW )=346.914 E(ELEC)=-15356.583 | | E(HARM)=0.000 E(CDIH)=23.313 E(NCS )=0.000 E(NOE )=37.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.753 E(kin)=36.149 temperature=2.534 | | Etotal =36.961 grad(E)=0.211 E(BOND)=36.636 E(ANGL)=30.257 | | E(DIHE)=9.602 E(IMPR)=6.122 E(VDW )=31.309 E(ELEC)=34.815 | | E(HARM)=0.000 E(CDIH)=5.604 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1256.297 E(kin)=7147.220 temperature=501.100 | | Etotal =-8403.518 grad(E)=35.315 E(BOND)=2261.082 E(ANGL)=1999.055 | | E(DIHE)=1551.589 E(IMPR)=232.403 E(VDW )=459.238 E(ELEC)=-14958.879 | | E(HARM)=0.000 E(CDIH)=16.948 E(NCS )=0.000 E(NOE )=35.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=576.804 E(kin)=56.201 temperature=3.940 | | Etotal =567.749 grad(E)=0.722 E(BOND)=82.614 E(ANGL)=47.264 | | E(DIHE)=77.326 E(IMPR)=16.433 E(VDW )=87.158 E(ELEC)=421.410 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=7.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1867.729 E(kin)=7097.264 temperature=497.597 | | Etotal =-8964.992 grad(E)=34.453 E(BOND)=2163.442 E(ANGL)=2049.432 | | E(DIHE)=1520.549 E(IMPR)=244.584 E(VDW )=330.916 E(ELEC)=-15329.317 | | E(HARM)=0.000 E(CDIH)=24.638 E(NCS )=0.000 E(NOE )=30.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.712 E(kin)=7131.189 temperature=499.976 | | Etotal =-9001.902 grad(E)=34.648 E(BOND)=2197.240 E(ANGL)=2024.133 | | E(DIHE)=1510.656 E(IMPR)=248.595 E(VDW )=359.433 E(ELEC)=-15400.097 | | E(HARM)=0.000 E(CDIH)=19.534 E(NCS )=0.000 E(NOE )=38.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.558 E(kin)=31.340 temperature=2.197 | | Etotal =32.429 grad(E)=0.201 E(BOND)=31.366 E(ANGL)=28.830 | | E(DIHE)=8.860 E(IMPR)=5.933 E(VDW )=18.934 E(ELEC)=36.104 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=6.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1292.439 E(kin)=7146.277 temperature=501.034 | | Etotal =-8438.717 grad(E)=35.276 E(BOND)=2257.326 E(ANGL)=2000.530 | | E(DIHE)=1549.181 E(IMPR)=233.356 E(VDW )=453.367 E(ELEC)=-14984.833 | | E(HARM)=0.000 E(CDIH)=17.100 E(NCS )=0.000 E(NOE )=35.256 | | 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 850 steps ----------------------- | E(kin)+E(total)=577.964 E(kin)=55.180 temperature=3.869 | | Etotal =568.563 grad(E)=0.720 E(BOND)=81.897 E(ANGL)=46.757 | | E(DIHE)=75.663 E(IMPR)=16.454 E(VDW )=87.876 E(ELEC)=421.894 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=7.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1824.393 E(kin)=7141.487 temperature=500.698 | | Etotal =-8965.880 grad(E)=34.573 E(BOND)=2153.505 E(ANGL)=2002.297 | | E(DIHE)=1527.057 E(IMPR)=237.164 E(VDW )=270.368 E(ELEC)=-15196.102 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=27.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.141 E(kin)=7128.371 temperature=499.778 | | Etotal =-8958.511 grad(E)=34.656 E(BOND)=2192.477 E(ANGL)=2018.623 | | E(DIHE)=1519.720 E(IMPR)=232.083 E(VDW )=331.928 E(ELEC)=-15301.329 | | E(HARM)=0.000 E(CDIH)=16.367 E(NCS )=0.000 E(NOE )=31.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.867 E(kin)=33.663 temperature=2.360 | | Etotal =34.570 grad(E)=0.185 E(BOND)=36.609 E(ANGL)=36.265 | | E(DIHE)=13.354 E(IMPR)=7.644 E(VDW )=38.006 E(ELEC)=42.375 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=9.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1322.312 E(kin)=7145.283 temperature=500.964 | | Etotal =-8467.594 grad(E)=35.242 E(BOND)=2253.724 E(ANGL)=2001.535 | | E(DIHE)=1547.545 E(IMPR)=233.285 E(VDW )=446.620 E(ELEC)=-15002.416 | | E(HARM)=0.000 E(CDIH)=17.059 E(NCS )=0.000 E(NOE )=35.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=575.041 E(kin)=54.364 temperature=3.812 | | Etotal =565.285 grad(E)=0.715 E(BOND)=81.422 E(ANGL)=46.422 | | E(DIHE)=73.908 E(IMPR)=16.094 E(VDW )=90.262 E(ELEC)=416.487 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=7.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1807.150 E(kin)=7103.085 temperature=498.006 | | Etotal =-8910.234 grad(E)=34.815 E(BOND)=2239.152 E(ANGL)=1976.758 | | E(DIHE)=1492.217 E(IMPR)=229.656 E(VDW )=412.154 E(ELEC)=-15303.363 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=30.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1812.859 E(kin)=7129.006 temperature=499.823 | | Etotal =-8941.865 grad(E)=34.618 E(BOND)=2184.393 E(ANGL)=2000.660 | | E(DIHE)=1499.477 E(IMPR)=238.579 E(VDW )=338.582 E(ELEC)=-15247.254 | | E(HARM)=0.000 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=28.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.508 E(kin)=59.771 temperature=4.191 | | Etotal =60.805 grad(E)=0.339 E(BOND)=38.469 E(ANGL)=48.930 | | E(DIHE)=15.300 E(IMPR)=6.536 E(VDW )=38.691 E(ELEC)=37.749 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1348.130 E(kin)=7144.426 temperature=500.904 | | Etotal =-8492.556 grad(E)=35.209 E(BOND)=2250.075 E(ANGL)=2001.489 | | E(DIHE)=1545.015 E(IMPR)=233.563 E(VDW )=440.934 E(ELEC)=-15015.302 | | E(HARM)=0.000 E(CDIH)=16.985 E(NCS )=0.000 E(NOE )=34.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=570.354 E(kin)=54.782 temperature=3.841 | | Etotal =560.481 grad(E)=0.714 E(BOND)=81.230 E(ANGL)=46.558 | | E(DIHE)=72.817 E(IMPR)=15.781 E(VDW )=91.538 E(ELEC)=409.140 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=7.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1879.409 E(kin)=7090.016 temperature=497.089 | | Etotal =-8969.425 grad(E)=34.662 E(BOND)=2213.879 E(ANGL)=1994.763 | | E(DIHE)=1477.512 E(IMPR)=244.087 E(VDW )=342.023 E(ELEC)=-15294.968 | | E(HARM)=0.000 E(CDIH)=28.166 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.609 E(kin)=7140.101 temperature=500.601 | | Etotal =-8973.710 grad(E)=34.589 E(BOND)=2179.923 E(ANGL)=1997.590 | | E(DIHE)=1493.869 E(IMPR)=234.310 E(VDW )=350.005 E(ELEC)=-15278.069 | | E(HARM)=0.000 E(CDIH)=17.809 E(NCS )=0.000 E(NOE )=30.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.553 E(kin)=43.632 temperature=3.059 | | Etotal =58.876 grad(E)=0.239 E(BOND)=42.055 E(ANGL)=38.282 | | E(DIHE)=10.596 E(IMPR)=4.702 E(VDW )=33.924 E(ELEC)=20.781 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=3.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1372.404 E(kin)=7144.210 temperature=500.889 | | Etotal =-8516.614 grad(E)=35.178 E(BOND)=2246.567 E(ANGL)=2001.294 | | E(DIHE)=1542.457 E(IMPR)=233.601 E(VDW )=436.388 E(ELEC)=-15028.441 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=34.493 | | 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 1000 steps ----------------------- | E(kin)+E(total)=565.972 E(kin)=54.288 temperature=3.806 | | Etotal =556.419 grad(E)=0.711 E(BOND)=81.182 E(ANGL)=46.187 | | E(DIHE)=71.883 E(IMPR)=15.418 E(VDW )=91.709 E(ELEC)=402.899 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=7.624 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1870.960 E(kin)=7149.415 temperature=501.254 | | Etotal =-9020.375 grad(E)=34.097 E(BOND)=2129.148 E(ANGL)=1971.201 | | E(DIHE)=1484.376 E(IMPR)=245.291 E(VDW )=217.763 E(ELEC)=-15114.398 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=34.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1928.754 E(kin)=7130.929 temperature=499.958 | | Etotal =-9059.683 grad(E)=34.397 E(BOND)=2161.024 E(ANGL)=1994.112 | | E(DIHE)=1483.780 E(IMPR)=238.610 E(VDW )=293.777 E(ELEC)=-15278.368 | | E(HARM)=0.000 E(CDIH)=18.731 E(NCS )=0.000 E(NOE )=28.652 | | 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)=37.621 E(kin)=45.889 temperature=3.217 | | Etotal =56.618 grad(E)=0.238 E(BOND)=37.033 E(ANGL)=38.247 | | E(DIHE)=8.922 E(IMPR)=6.389 E(VDW )=28.878 E(ELEC)=63.738 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=5.101 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1398.897 E(kin)=7143.577 temperature=500.845 | | Etotal =-8542.474 grad(E)=35.141 E(BOND)=2242.494 E(ANGL)=2000.952 | | E(DIHE)=1539.663 E(IMPR)=233.839 E(VDW )=429.597 E(ELEC)=-15040.342 | | E(HARM)=0.000 E(CDIH)=17.108 E(NCS )=0.000 E(NOE )=34.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=564.957 E(kin)=53.991 temperature=3.785 | | Etotal =555.326 grad(E)=0.715 E(BOND)=81.694 E(ANGL)=45.866 | | E(DIHE)=71.281 E(IMPR)=15.149 E(VDW )=94.721 E(ELEC)=397.019 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=7.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1895.907 E(kin)=7183.181 temperature=503.621 | | Etotal =-9079.088 grad(E)=34.276 E(BOND)=2141.317 E(ANGL)=1960.194 | | E(DIHE)=1483.110 E(IMPR)=237.179 E(VDW )=254.581 E(ELEC)=-15205.169 | | E(HARM)=0.000 E(CDIH)=17.105 E(NCS )=0.000 E(NOE )=32.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.061 E(kin)=7136.358 temperature=500.338 | | Etotal =-8950.419 grad(E)=34.573 E(BOND)=2174.529 E(ANGL)=1994.774 | | E(DIHE)=1483.545 E(IMPR)=230.667 E(VDW )=260.614 E(ELEC)=-15141.490 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=30.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.841 E(kin)=47.685 temperature=3.343 | | Etotal =68.304 grad(E)=0.241 E(BOND)=28.371 E(ANGL)=30.357 | | E(DIHE)=7.692 E(IMPR)=7.359 E(VDW )=33.105 E(ELEC)=48.417 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1417.768 E(kin)=7143.249 temperature=500.822 | | Etotal =-8561.017 grad(E)=35.115 E(BOND)=2239.404 E(ANGL)=2000.671 | | E(DIHE)=1537.112 E(IMPR)=233.695 E(VDW )=421.916 E(ELEC)=-15044.940 | | E(HARM)=0.000 E(CDIH)=17.094 E(NCS )=0.000 E(NOE )=34.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=558.790 E(kin)=53.742 temperature=3.768 | | Etotal =549.365 grad(E)=0.711 E(BOND)=81.287 E(ANGL)=45.294 | | E(DIHE)=70.636 E(IMPR)=14.898 E(VDW )=99.262 E(ELEC)=388.599 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=7.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1800.604 E(kin)=7178.605 temperature=503.300 | | Etotal =-8979.209 grad(E)=34.341 E(BOND)=2148.099 E(ANGL)=1970.930 | | E(DIHE)=1479.246 E(IMPR)=223.787 E(VDW )=187.550 E(ELEC)=-15033.095 | | E(HARM)=0.000 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=30.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1858.651 E(kin)=7119.394 temperature=499.149 | | Etotal =-8978.045 grad(E)=34.578 E(BOND)=2171.899 E(ANGL)=1971.845 | | E(DIHE)=1472.764 E(IMPR)=226.618 E(VDW )=169.184 E(ELEC)=-15032.703 | | E(HARM)=0.000 E(CDIH)=16.444 E(NCS )=0.000 E(NOE )=25.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.154 E(kin)=42.953 temperature=3.012 | | Etotal =51.838 grad(E)=0.200 E(BOND)=30.399 E(ANGL)=31.943 | | E(DIHE)=5.101 E(IMPR)=8.405 E(VDW )=52.216 E(ELEC)=77.611 | | E(HARM)=0.000 E(CDIH)=3.386 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1436.937 E(kin)=7142.212 temperature=500.749 | | Etotal =-8579.149 grad(E)=35.091 E(BOND)=2236.469 E(ANGL)=1999.418 | | E(DIHE)=1534.315 E(IMPR)=233.387 E(VDW )=410.927 E(ELEC)=-15044.408 | | E(HARM)=0.000 E(CDIH)=17.065 E(NCS )=0.000 E(NOE )=33.677 | | 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 1150 steps ----------------------- | E(kin)+E(total)=553.900 E(kin)=53.540 temperature=3.754 | | Etotal =544.086 grad(E)=0.705 E(BOND)=80.932 E(ANGL)=45.181 | | E(DIHE)=70.326 E(IMPR)=14.746 E(VDW )=110.451 E(ELEC)=380.410 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=7.549 | | 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 577389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1834.437 E(kin)=7126.947 temperature=499.679 | | Etotal =-8961.384 grad(E)=34.251 E(BOND)=2155.184 E(ANGL)=2039.314 | | E(DIHE)=1459.811 E(IMPR)=223.896 E(VDW )=210.581 E(ELEC)=-15096.379 | | E(HARM)=0.000 E(CDIH)=20.553 E(NCS )=0.000 E(NOE )=25.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1841.618 E(kin)=7134.216 temperature=500.188 | | Etotal =-8975.834 grad(E)=34.585 E(BOND)=2172.848 E(ANGL)=1988.502 | | E(DIHE)=1478.215 E(IMPR)=230.564 E(VDW )=205.580 E(ELEC)=-15099.049 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=32.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.914 E(kin)=29.552 temperature=2.072 | | Etotal =35.538 grad(E)=0.248 E(BOND)=31.919 E(ANGL)=36.480 | | E(DIHE)=7.780 E(IMPR)=6.829 E(VDW )=23.877 E(ELEC)=28.250 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=6.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1453.798 E(kin)=7141.879 temperature=500.725 | | Etotal =-8595.677 grad(E)=35.070 E(BOND)=2233.818 E(ANGL)=1998.963 | | E(DIHE)=1531.977 E(IMPR)=233.270 E(VDW )=402.371 E(ELEC)=-15046.684 | | E(HARM)=0.000 E(CDIH)=16.995 E(NCS )=0.000 E(NOE )=33.612 | | 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 1200 steps ----------------------- | E(kin)+E(total)=548.256 E(kin)=52.783 temperature=3.701 | | Etotal =538.546 grad(E)=0.699 E(BOND)=80.505 E(ANGL)=44.905 | | E(DIHE)=69.770 E(IMPR)=14.514 E(VDW )=115.753 E(ELEC)=372.605 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=7.512 | | 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 575361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1754.075 E(kin)=7079.783 temperature=496.372 | | Etotal =-8833.858 grad(E)=34.762 E(BOND)=2202.998 E(ANGL)=1991.823 | | E(DIHE)=1461.372 E(IMPR)=230.604 E(VDW )=225.193 E(ELEC)=-14995.741 | | E(HARM)=0.000 E(CDIH)=14.553 E(NCS )=0.000 E(NOE )=35.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.249 E(kin)=7121.602 temperature=499.304 | | Etotal =-8880.851 grad(E)=34.720 E(BOND)=2181.062 E(ANGL)=2031.793 | | E(DIHE)=1461.851 E(IMPR)=242.241 E(VDW )=216.555 E(ELEC)=-15057.980 | | E(HARM)=0.000 E(CDIH)=14.570 E(NCS )=0.000 E(NOE )=29.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.830 E(kin)=34.120 temperature=2.392 | | Etotal =33.349 grad(E)=0.277 E(BOND)=34.070 E(ANGL)=39.950 | | E(DIHE)=8.213 E(IMPR)=9.659 E(VDW )=22.227 E(ELEC)=45.731 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=4.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1466.016 E(kin)=7141.068 temperature=500.669 | | Etotal =-8607.084 grad(E)=35.056 E(BOND)=2231.708 E(ANGL)=2000.276 | | E(DIHE)=1529.172 E(IMPR)=233.629 E(VDW )=394.938 E(ELEC)=-15047.136 | | E(HARM)=0.000 E(CDIH)=16.898 E(NCS )=0.000 E(NOE )=33.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=540.523 E(kin)=52.316 temperature=3.668 | | Etotal =530.658 grad(E)=0.691 E(BOND)=79.845 E(ANGL)=45.178 | | E(DIHE)=69.748 E(IMPR)=14.458 E(VDW )=119.199 E(ELEC)=365.198 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=7.478 | | 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 573191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1832.835 E(kin)=7117.207 temperature=498.996 | | Etotal =-8950.041 grad(E)=34.910 E(BOND)=2223.389 E(ANGL)=1972.049 | | E(DIHE)=1455.411 E(IMPR)=213.100 E(VDW )=216.428 E(ELEC)=-15066.288 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=26.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.978 E(kin)=7142.635 temperature=500.778 | | Etotal =-8936.613 grad(E)=34.702 E(BOND)=2180.435 E(ANGL)=2001.188 | | E(DIHE)=1467.717 E(IMPR)=222.017 E(VDW )=254.185 E(ELEC)=-15109.848 | | E(HARM)=0.000 E(CDIH)=17.137 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.893 E(kin)=49.758 temperature=3.489 | | Etotal =74.189 grad(E)=0.407 E(BOND)=36.506 E(ANGL)=34.326 | | E(DIHE)=10.058 E(IMPR)=5.775 E(VDW )=19.301 E(ELEC)=42.931 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1478.630 E(kin)=7141.128 temperature=500.673 | | Etotal =-8619.758 grad(E)=35.043 E(BOND)=2229.736 E(ANGL)=2000.311 | | E(DIHE)=1526.808 E(IMPR)=233.182 E(VDW )=389.525 E(ELEC)=-15049.548 | | E(HARM)=0.000 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=33.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=533.886 E(kin)=52.220 temperature=3.661 | | Etotal =524.399 grad(E)=0.685 E(BOND)=79.237 E(ANGL)=44.809 | | E(DIHE)=69.435 E(IMPR)=14.397 E(VDW )=120.037 E(ELEC)=358.408 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=7.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1824.255 E(kin)=7093.632 temperature=497.343 | | Etotal =-8917.887 grad(E)=35.023 E(BOND)=2210.641 E(ANGL)=1930.516 | | E(DIHE)=1474.423 E(IMPR)=211.655 E(VDW )=258.848 E(ELEC)=-15058.758 | | E(HARM)=0.000 E(CDIH)=23.332 E(NCS )=0.000 E(NOE )=31.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1848.261 E(kin)=7129.792 temperature=499.878 | | Etotal =-8978.053 grad(E)=34.752 E(BOND)=2174.950 E(ANGL)=1996.265 | | E(DIHE)=1463.253 E(IMPR)=225.107 E(VDW )=234.289 E(ELEC)=-15112.994 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=27.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.899 E(kin)=37.992 temperature=2.664 | | Etotal =44.145 grad(E)=0.234 E(BOND)=35.522 E(ANGL)=33.009 | | E(DIHE)=6.515 E(IMPR)=8.520 E(VDW )=14.019 E(ELEC)=51.701 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1492.320 E(kin)=7140.708 temperature=500.643 | | Etotal =-8633.029 grad(E)=35.032 E(BOND)=2227.707 E(ANGL)=2000.162 | | E(DIHE)=1524.455 E(IMPR)=232.883 E(VDW )=383.775 E(ELEC)=-15051.898 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=33.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=528.558 E(kin)=51.807 temperature=3.632 | | Etotal =519.095 grad(E)=0.676 E(BOND)=78.738 E(ANGL)=44.435 | | E(DIHE)=69.197 E(IMPR)=14.304 E(VDW )=121.417 E(ELEC)=352.053 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=7.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1840.629 E(kin)=7132.478 temperature=500.066 | | Etotal =-8973.107 grad(E)=34.594 E(BOND)=2157.619 E(ANGL)=1998.584 | | E(DIHE)=1460.969 E(IMPR)=216.378 E(VDW )=237.911 E(ELEC)=-15088.852 | | E(HARM)=0.000 E(CDIH)=13.561 E(NCS )=0.000 E(NOE )=30.724 | | 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)=-1816.983 E(kin)=7133.676 temperature=500.150 | | Etotal =-8950.659 grad(E)=34.815 E(BOND)=2183.817 E(ANGL)=1979.815 | | E(DIHE)=1478.886 E(IMPR)=218.683 E(VDW )=215.789 E(ELEC)=-15067.404 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=26.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.489 E(kin)=37.115 temperature=2.602 | | Etotal =41.292 grad(E)=0.269 E(BOND)=36.363 E(ANGL)=27.562 | | E(DIHE)=16.016 E(IMPR)=4.056 E(VDW )=17.793 E(ELEC)=16.659 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=5.254 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1503.915 E(kin)=7140.457 temperature=500.626 | | Etotal =-8644.373 grad(E)=35.024 E(BOND)=2226.140 E(ANGL)=1999.435 | | E(DIHE)=1522.827 E(IMPR)=232.376 E(VDW )=377.776 E(ELEC)=-15052.452 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=32.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=522.531 E(kin)=51.372 temperature=3.602 | | Etotal =513.198 grad(E)=0.667 E(BOND)=78.050 E(ANGL)=44.106 | | E(DIHE)=68.541 E(IMPR)=14.312 E(VDW )=123.283 E(ELEC)=345.736 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=7.455 | | 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 568179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1739.733 E(kin)=7182.599 temperature=503.580 | | Etotal =-8922.332 grad(E)=34.595 E(BOND)=2133.900 E(ANGL)=1985.926 | | E(DIHE)=1492.111 E(IMPR)=230.160 E(VDW )=253.933 E(ELEC)=-15064.838 | | E(HARM)=0.000 E(CDIH)=20.612 E(NCS )=0.000 E(NOE )=25.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1769.762 E(kin)=7120.713 temperature=499.241 | | Etotal =-8890.475 grad(E)=34.878 E(BOND)=2201.229 E(ANGL)=2001.664 | | E(DIHE)=1468.214 E(IMPR)=223.864 E(VDW )=317.798 E(ELEC)=-15155.777 | | E(HARM)=0.000 E(CDIH)=16.449 E(NCS )=0.000 E(NOE )=36.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.211 E(kin)=44.640 temperature=3.130 | | Etotal =44.021 grad(E)=0.158 E(BOND)=31.066 E(ANGL)=34.844 | | E(DIHE)=9.030 E(IMPR)=9.130 E(VDW )=36.061 E(ELEC)=50.264 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=5.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1513.083 E(kin)=7139.776 temperature=500.578 | | Etotal =-8652.859 grad(E)=35.019 E(BOND)=2225.281 E(ANGL)=1999.512 | | E(DIHE)=1520.944 E(IMPR)=232.082 E(VDW )=375.708 E(ELEC)=-15056.015 | | E(HARM)=0.000 E(CDIH)=16.646 E(NCS )=0.000 E(NOE )=32.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=515.760 E(kin)=51.281 temperature=3.595 | | Etotal =506.333 grad(E)=0.657 E(BOND)=77.043 E(ANGL)=43.821 | | E(DIHE)=68.103 E(IMPR)=14.250 E(VDW )=121.816 E(ELEC)=340.373 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=7.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1802.341 E(kin)=7069.646 temperature=495.661 | | Etotal =-8871.987 grad(E)=35.043 E(BOND)=2209.156 E(ANGL)=1997.683 | | E(DIHE)=1483.700 E(IMPR)=256.839 E(VDW )=278.123 E(ELEC)=-15128.129 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=24.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.710 E(kin)=7137.360 temperature=500.409 | | Etotal =-8893.071 grad(E)=34.854 E(BOND)=2194.811 E(ANGL)=1996.632 | | E(DIHE)=1489.494 E(IMPR)=231.871 E(VDW )=252.993 E(ELEC)=-15098.107 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=26.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.645 E(kin)=43.179 temperature=3.027 | | Etotal =56.137 grad(E)=0.194 E(BOND)=41.252 E(ANGL)=35.273 | | E(DIHE)=10.369 E(IMPR)=9.154 E(VDW )=27.467 E(ELEC)=61.422 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=5.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1521.170 E(kin)=7139.696 temperature=500.572 | | Etotal =-8660.866 grad(E)=35.014 E(BOND)=2224.265 E(ANGL)=1999.416 | | E(DIHE)=1519.896 E(IMPR)=232.075 E(VDW )=371.617 E(ELEC)=-15057.418 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=32.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=509.007 E(kin)=51.034 temperature=3.578 | | Etotal =499.792 grad(E)=0.648 E(BOND)=76.318 E(ANGL)=43.566 | | E(DIHE)=67.223 E(IMPR)=14.110 E(VDW )=121.881 E(ELEC)=334.925 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=7.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1784.016 E(kin)=7051.920 temperature=494.418 | | Etotal =-8835.936 grad(E)=35.230 E(BOND)=2252.665 E(ANGL)=1984.442 | | E(DIHE)=1464.754 E(IMPR)=231.178 E(VDW )=182.412 E(ELEC)=-14995.158 | | E(HARM)=0.000 E(CDIH)=18.216 E(NCS )=0.000 E(NOE )=25.555 | | 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)=-1795.958 E(kin)=7129.479 temperature=499.856 | | Etotal =-8925.437 grad(E)=34.842 E(BOND)=2199.081 E(ANGL)=1981.733 | | E(DIHE)=1470.889 E(IMPR)=238.983 E(VDW )=266.441 E(ELEC)=-15121.958 | | E(HARM)=0.000 E(CDIH)=14.544 E(NCS )=0.000 E(NOE )=24.851 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.447 E(kin)=40.089 temperature=2.811 | | Etotal =41.683 grad(E)=0.264 E(BOND)=39.218 E(ANGL)=29.506 | | E(DIHE)=11.922 E(IMPR)=11.126 E(VDW )=43.879 E(ELEC)=67.190 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1530.034 E(kin)=7139.366 temperature=500.549 | | Etotal =-8669.400 grad(E)=35.008 E(BOND)=2223.453 E(ANGL)=1998.845 | | E(DIHE)=1518.315 E(IMPR)=232.298 E(VDW )=368.224 E(ELEC)=-15059.500 | | E(HARM)=0.000 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=32.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=503.085 E(kin)=50.749 temperature=3.558 | | Etotal =493.939 grad(E)=0.639 E(BOND)=75.538 E(ANGL)=43.297 | | E(DIHE)=66.728 E(IMPR)=14.077 E(VDW )=121.586 E(ELEC)=329.897 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=7.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1720.456 E(kin)=7059.584 temperature=494.956 | | Etotal =-8780.040 grad(E)=34.741 E(BOND)=2226.470 E(ANGL)=2050.493 | | E(DIHE)=1453.900 E(IMPR)=235.888 E(VDW )=132.202 E(ELEC)=-14929.250 | | E(HARM)=0.000 E(CDIH)=17.392 E(NCS )=0.000 E(NOE )=32.864 | | 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)=-1737.307 E(kin)=7122.710 temperature=499.381 | | Etotal =-8860.017 grad(E)=34.839 E(BOND)=2191.150 E(ANGL)=2004.177 | | E(DIHE)=1459.770 E(IMPR)=233.766 E(VDW )=151.381 E(ELEC)=-14948.479 | | E(HARM)=0.000 E(CDIH)=13.974 E(NCS )=0.000 E(NOE )=34.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.486 E(kin)=49.104 temperature=3.443 | | Etotal =49.434 grad(E)=0.239 E(BOND)=35.390 E(ANGL)=29.475 | | E(DIHE)=7.984 E(IMPR)=6.116 E(VDW )=18.969 E(ELEC)=27.738 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1536.512 E(kin)=7138.846 temperature=500.513 | | Etotal =-8675.357 grad(E)=35.003 E(BOND)=2222.443 E(ANGL)=1999.012 | | E(DIHE)=1516.485 E(IMPR)=232.344 E(VDW )=361.448 E(ELEC)=-15056.030 | | E(HARM)=0.000 E(CDIH)=16.378 E(NCS )=0.000 E(NOE )=32.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=496.491 E(kin)=50.782 temperature=3.560 | | Etotal =487.368 grad(E)=0.632 E(BOND)=74.823 E(ANGL)=42.942 | | E(DIHE)=66.478 E(IMPR)=13.899 E(VDW )=125.523 E(ELEC)=325.313 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=7.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1711.284 E(kin)=7121.399 temperature=499.290 | | Etotal =-8832.684 grad(E)=35.117 E(BOND)=2224.054 E(ANGL)=1986.223 | | E(DIHE)=1488.510 E(IMPR)=225.230 E(VDW )=281.766 E(ELEC)=-15076.459 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=20.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1677.850 E(kin)=7133.010 temperature=500.104 | | Etotal =-8810.859 grad(E)=34.896 E(BOND)=2201.104 E(ANGL)=2029.690 | | E(DIHE)=1478.404 E(IMPR)=227.884 E(VDW )=135.745 E(ELEC)=-14928.843 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=29.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.003 E(kin)=35.020 temperature=2.455 | | Etotal =37.378 grad(E)=0.245 E(BOND)=32.789 E(ANGL)=33.744 | | E(DIHE)=16.145 E(IMPR)=6.790 E(VDW )=63.633 E(ELEC)=73.355 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1540.795 E(kin)=7138.669 temperature=500.500 | | Etotal =-8679.463 grad(E)=35.000 E(BOND)=2221.796 E(ANGL)=1999.942 | | E(DIHE)=1515.331 E(IMPR)=232.209 E(VDW )=354.609 E(ELEC)=-15052.176 | | E(HARM)=0.000 E(CDIH)=16.347 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 1650 steps ----------------------- | E(kin)+E(total)=489.516 E(kin)=50.386 temperature=3.533 | | Etotal =480.533 grad(E)=0.624 E(BOND)=73.991 E(ANGL)=43.015 | | E(DIHE)=65.847 E(IMPR)=13.759 E(VDW )=129.993 E(ELEC)=321.341 | | E(HARM)=0.000 E(CDIH)=4.866 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 562203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1737.356 E(kin)=7122.405 temperature=499.360 | | Etotal =-8859.761 grad(E)=35.119 E(BOND)=2223.202 E(ANGL)=1992.916 | | E(DIHE)=1483.496 E(IMPR)=244.259 E(VDW )=262.912 E(ELEC)=-15120.182 | | E(HARM)=0.000 E(CDIH)=19.974 E(NCS )=0.000 E(NOE )=33.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1700.916 E(kin)=7134.672 temperature=500.220 | | Etotal =-8835.588 grad(E)=34.930 E(BOND)=2205.213 E(ANGL)=2016.179 | | E(DIHE)=1485.498 E(IMPR)=231.732 E(VDW )=245.548 E(ELEC)=-15062.836 | | E(HARM)=0.000 E(CDIH)=15.267 E(NCS )=0.000 E(NOE )=27.812 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.423 E(kin)=35.910 temperature=2.518 | | Etotal =46.328 grad(E)=0.197 E(BOND)=34.556 E(ANGL)=30.715 | | E(DIHE)=6.310 E(IMPR)=9.966 E(VDW )=29.964 E(ELEC)=44.444 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=8.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1545.504 E(kin)=7138.551 temperature=500.492 | | Etotal =-8684.055 grad(E)=34.998 E(BOND)=2221.309 E(ANGL)=2000.419 | | E(DIHE)=1514.454 E(IMPR)=232.195 E(VDW )=351.401 E(ELEC)=-15052.490 | | E(HARM)=0.000 E(CDIH)=16.315 E(NCS )=0.000 E(NOE )=32.342 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=483.050 E(kin)=50.025 temperature=3.507 | | Etotal =474.214 grad(E)=0.615 E(BOND)=73.189 E(ANGL)=42.792 | | E(DIHE)=65.076 E(IMPR)=13.663 E(VDW )=129.488 E(ELEC)=316.677 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=7.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1747.842 E(kin)=7181.281 temperature=503.488 | | Etotal =-8929.123 grad(E)=34.801 E(BOND)=2175.553 E(ANGL)=1924.003 | | E(DIHE)=1467.675 E(IMPR)=230.529 E(VDW )=201.341 E(ELEC)=-14975.596 | | E(HARM)=0.000 E(CDIH)=15.703 E(NCS )=0.000 E(NOE )=31.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1739.940 E(kin)=7134.200 temperature=500.187 | | Etotal =-8874.140 grad(E)=34.860 E(BOND)=2203.223 E(ANGL)=2001.454 | | E(DIHE)=1474.559 E(IMPR)=234.404 E(VDW )=262.250 E(ELEC)=-15095.638 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=30.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.654 E(kin)=33.388 temperature=2.341 | | Etotal =34.578 grad(E)=0.178 E(BOND)=26.583 E(ANGL)=28.166 | | E(DIHE)=7.622 E(IMPR)=7.238 E(VDW )=34.794 E(ELEC)=44.680 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=4.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1551.059 E(kin)=7138.427 temperature=500.483 | | Etotal =-8689.486 grad(E)=34.994 E(BOND)=2220.792 E(ANGL)=2000.449 | | E(DIHE)=1513.314 E(IMPR)=232.258 E(VDW )=348.854 E(ELEC)=-15053.722 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=32.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=477.207 E(kin)=49.632 temperature=3.480 | | Etotal =468.498 grad(E)=0.608 E(BOND)=72.339 E(ANGL)=42.445 | | E(DIHE)=64.496 E(IMPR)=13.527 E(VDW )=128.620 E(ELEC)=312.294 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=7.358 | | 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 560388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1736.035 E(kin)=7114.563 temperature=498.810 | | Etotal =-8850.598 grad(E)=34.913 E(BOND)=2203.551 E(ANGL)=2007.811 | | E(DIHE)=1447.113 E(IMPR)=234.020 E(VDW )=171.754 E(ELEC)=-14964.849 | | E(HARM)=0.000 E(CDIH)=17.339 E(NCS )=0.000 E(NOE )=32.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.794 E(kin)=7128.770 temperature=499.806 | | Etotal =-8910.564 grad(E)=34.787 E(BOND)=2191.303 E(ANGL)=1993.377 | | E(DIHE)=1448.765 E(IMPR)=234.160 E(VDW )=193.070 E(ELEC)=-15014.046 | | E(HARM)=0.000 E(CDIH)=13.714 E(NCS )=0.000 E(NOE )=29.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.092 E(kin)=36.252 temperature=2.542 | | Etotal =46.036 grad(E)=0.179 E(BOND)=31.309 E(ANGL)=43.345 | | E(DIHE)=16.381 E(IMPR)=4.361 E(VDW )=16.868 E(ELEC)=35.521 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=2.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1557.469 E(kin)=7138.159 temperature=500.465 | | Etotal =-8695.627 grad(E)=34.988 E(BOND)=2219.973 E(ANGL)=2000.252 | | E(DIHE)=1511.521 E(IMPR)=232.311 E(VDW )=344.526 E(ELEC)=-15052.620 | | E(HARM)=0.000 E(CDIH)=16.208 E(NCS )=0.000 E(NOE )=32.202 | | 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)=472.082 E(kin)=49.335 temperature=3.459 | | Etotal =463.436 grad(E)=0.601 E(BOND)=71.682 E(ANGL)=42.486 | | E(DIHE)=64.531 E(IMPR)=13.361 E(VDW )=129.410 E(ELEC)=308.052 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=7.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1537.109 E(kin)=7107.945 temperature=498.346 | | Etotal =-8645.054 grad(E)=35.529 E(BOND)=2259.597 E(ANGL)=2026.363 | | E(DIHE)=1485.391 E(IMPR)=232.662 E(VDW )=162.100 E(ELEC)=-14858.522 | | E(HARM)=0.000 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=37.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1619.722 E(kin)=7107.524 temperature=498.317 | | Etotal =-8727.246 grad(E)=35.046 E(BOND)=2215.802 E(ANGL)=2020.416 | | E(DIHE)=1470.681 E(IMPR)=236.676 E(VDW )=192.353 E(ELEC)=-14909.622 | | E(HARM)=0.000 E(CDIH)=16.905 E(NCS )=0.000 E(NOE )=29.544 | | 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)=60.353 E(kin)=36.051 temperature=2.528 | | Etotal =61.056 grad(E)=0.238 E(BOND)=32.040 E(ANGL)=25.086 | | E(DIHE)=10.497 E(IMPR)=8.157 E(VDW )=19.308 E(ELEC)=40.390 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=5.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1559.151 E(kin)=7137.331 temperature=500.407 | | Etotal =-8696.482 grad(E)=34.989 E(BOND)=2219.860 E(ANGL)=2000.797 | | E(DIHE)=1510.417 E(IMPR)=232.429 E(VDW )=340.414 E(ELEC)=-15048.756 | | E(HARM)=0.000 E(CDIH)=16.226 E(NCS )=0.000 E(NOE )=32.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=465.874 E(kin)=49.275 temperature=3.455 | | Etotal =457.269 grad(E)=0.594 E(BOND)=70.906 E(ANGL)=42.237 | | E(DIHE)=64.019 E(IMPR)=13.266 E(VDW )=130.051 E(ELEC)=304.816 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1605.561 E(kin)=7098.175 temperature=497.661 | | Etotal =-8703.736 grad(E)=35.106 E(BOND)=2217.592 E(ANGL)=2043.713 | | E(DIHE)=1471.895 E(IMPR)=217.051 E(VDW )=156.508 E(ELEC)=-14848.544 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=25.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1558.276 E(kin)=7139.063 temperature=500.528 | | Etotal =-8697.339 grad(E)=35.105 E(BOND)=2220.169 E(ANGL)=1987.944 | | E(DIHE)=1484.609 E(IMPR)=233.223 E(VDW )=173.779 E(ELEC)=-14839.636 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=29.692 | | 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)=18.973 E(kin)=38.949 temperature=2.731 | | Etotal =44.155 grad(E)=0.277 E(BOND)=40.287 E(ANGL)=34.940 | | E(DIHE)=5.557 E(IMPR)=6.177 E(VDW )=21.412 E(ELEC)=40.036 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=5.239 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1559.128 E(kin)=7137.376 temperature=500.410 | | Etotal =-8696.504 grad(E)=34.992 E(BOND)=2219.868 E(ANGL)=2000.459 | | E(DIHE)=1509.738 E(IMPR)=232.450 E(VDW )=336.029 E(ELEC)=-15043.252 | | E(HARM)=0.000 E(CDIH)=16.138 E(NCS )=0.000 E(NOE )=32.066 | | 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 1900 steps ----------------------- | E(kin)+E(total)=459.714 E(kin)=49.032 temperature=3.438 | | Etotal =451.269 grad(E)=0.588 E(BOND)=70.271 E(ANGL)=42.112 | | E(DIHE)=63.313 E(IMPR)=13.129 E(VDW )=131.117 E(ELEC)=302.706 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1707.802 E(kin)=7072.218 temperature=495.841 | | Etotal =-8780.020 grad(E)=35.163 E(BOND)=2238.377 E(ANGL)=2032.319 | | E(DIHE)=1461.139 E(IMPR)=223.013 E(VDW )=109.824 E(ELEC)=-14887.003 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=25.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1630.259 E(kin)=7143.271 temperature=500.823 | | Etotal =-8773.530 grad(E)=35.021 E(BOND)=2211.664 E(ANGL)=2010.567 | | E(DIHE)=1457.936 E(IMPR)=223.642 E(VDW )=144.308 E(ELEC)=-14861.426 | | E(HARM)=0.000 E(CDIH)=15.624 E(NCS )=0.000 E(NOE )=24.155 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.297 E(kin)=50.223 temperature=3.521 | | Etotal =67.428 grad(E)=0.185 E(BOND)=33.452 E(ANGL)=25.159 | | E(DIHE)=11.009 E(IMPR)=5.111 E(VDW )=41.755 E(ELEC)=15.809 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=2.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1560.952 E(kin)=7137.527 temperature=500.420 | | Etotal =-8698.479 grad(E)=34.993 E(BOND)=2219.658 E(ANGL)=2000.718 | | E(DIHE)=1508.410 E(IMPR)=232.224 E(VDW )=331.113 E(ELEC)=-15038.590 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=31.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=453.981 E(kin)=49.071 temperature=3.440 | | Etotal =445.743 grad(E)=0.581 E(BOND)=69.583 E(ANGL)=41.793 | | E(DIHE)=63.055 E(IMPR)=13.060 E(VDW )=133.094 E(ELEC)=300.189 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=7.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1590.325 E(kin)=7135.479 temperature=500.277 | | Etotal =-8725.805 grad(E)=35.159 E(BOND)=2285.782 E(ANGL)=2000.954 | | E(DIHE)=1469.222 E(IMPR)=237.382 E(VDW )=224.569 E(ELEC)=-14987.018 | | E(HARM)=0.000 E(CDIH)=18.175 E(NCS )=0.000 E(NOE )=25.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1676.119 E(kin)=7118.389 temperature=499.079 | | Etotal =-8794.509 grad(E)=34.990 E(BOND)=2210.572 E(ANGL)=1979.363 | | E(DIHE)=1469.683 E(IMPR)=236.820 E(VDW )=168.372 E(ELEC)=-14900.001 | | E(HARM)=0.000 E(CDIH)=16.588 E(NCS )=0.000 E(NOE )=24.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.576 E(kin)=35.008 temperature=2.454 | | Etotal =58.565 grad(E)=0.243 E(BOND)=36.344 E(ANGL)=37.805 | | E(DIHE)=7.967 E(IMPR)=4.750 E(VDW )=34.941 E(ELEC)=27.431 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=2.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1563.831 E(kin)=7137.049 temperature=500.387 | | Etotal =-8700.880 grad(E)=34.993 E(BOND)=2219.431 E(ANGL)=2000.184 | | E(DIHE)=1507.441 E(IMPR)=232.339 E(VDW )=327.044 E(ELEC)=-15035.125 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=31.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=448.673 E(kin)=48.861 temperature=3.426 | | Etotal =440.489 grad(E)=0.575 E(BOND)=68.962 E(ANGL)=41.831 | | E(DIHE)=62.567 E(IMPR)=12.938 E(VDW )=133.967 E(ELEC)=297.233 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=7.256 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4785 SELRPN: 0 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.00132 -0.03759 -0.01128 ang. mom. [amu A/ps] :-206012.90788 123272.84650 256483.17420 kin. ener. [Kcal/mol] : 0.44097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 12505 exclusions, 4287 interactions(1-4) and 8218 GB exclusions NBONDS: found 558345 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)=-376.467 E(kin)=7259.753 temperature=508.990 | | Etotal =-7636.220 grad(E)=34.663 E(BOND)=2242.022 E(ANGL)=2059.865 | | E(DIHE)=2448.703 E(IMPR)=332.334 E(VDW )=224.569 E(ELEC)=-14987.018 | | E(HARM)=0.000 E(CDIH)=18.175 E(NCS )=0.000 E(NOE )=25.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-729.618 E(kin)=7097.988 temperature=497.648 | | Etotal =-7827.606 grad(E)=34.778 E(BOND)=2223.952 E(ANGL)=1947.795 | | E(DIHE)=2291.896 E(IMPR)=276.304 E(VDW )=101.486 E(ELEC)=-14706.596 | | E(HARM)=0.000 E(CDIH)=12.966 E(NCS )=0.000 E(NOE )=24.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-576.690 E(kin)=7172.492 temperature=502.872 | | Etotal =-7749.182 grad(E)=35.365 E(BOND)=2251.175 E(ANGL)=2020.274 | | E(DIHE)=2332.365 E(IMPR)=293.179 E(VDW )=179.807 E(ELEC)=-14868.728 | | E(HARM)=0.000 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=26.364 | | 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)=117.133 E(kin)=58.465 temperature=4.099 | | Etotal =118.569 grad(E)=0.533 E(BOND)=47.557 E(ANGL)=61.436 | | E(DIHE)=46.197 E(IMPR)=17.191 E(VDW )=43.519 E(ELEC)=79.135 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=4.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-702.170 E(kin)=7157.441 temperature=501.817 | | Etotal =-7859.611 grad(E)=34.688 E(BOND)=2266.404 E(ANGL)=1975.510 | | E(DIHE)=2322.891 E(IMPR)=282.188 E(VDW )=214.610 E(ELEC)=-14954.692 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=17.341 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-634.273 E(kin)=7129.525 temperature=499.859 | | Etotal =-7763.798 grad(E)=35.286 E(BOND)=2238.292 E(ANGL)=2010.484 | | E(DIHE)=2313.403 E(IMPR)=278.031 E(VDW )=147.832 E(ELEC)=-14796.076 | | E(HARM)=0.000 E(CDIH)=17.881 E(NCS )=0.000 E(NOE )=26.356 | | 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)=33.103 E(kin)=67.635 temperature=4.742 | | Etotal =74.134 grad(E)=0.616 E(BOND)=40.734 E(ANGL)=47.428 | | E(DIHE)=14.677 E(IMPR)=6.040 E(VDW )=29.387 E(ELEC)=66.273 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-605.481 E(kin)=7151.008 temperature=501.366 | | Etotal =-7756.490 grad(E)=35.325 E(BOND)=2244.734 E(ANGL)=2015.379 | | E(DIHE)=2322.884 E(IMPR)=285.605 E(VDW )=163.819 E(ELEC)=-14832.402 | | E(HARM)=0.000 E(CDIH)=17.132 E(NCS )=0.000 E(NOE )=26.360 | | 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 100 steps ----------------------- | E(kin)+E(total)=90.757 E(kin)=66.767 temperature=4.681 | | Etotal =99.149 grad(E)=0.577 E(BOND)=44.743 E(ANGL)=55.099 | | E(DIHE)=35.562 E(IMPR)=14.946 E(VDW )=40.427 E(ELEC)=81.528 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=5.077 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-714.783 E(kin)=7195.391 temperature=504.477 | | Etotal =-7910.174 grad(E)=34.852 E(BOND)=2200.368 E(ANGL)=1947.848 | | E(DIHE)=2329.456 E(IMPR)=273.193 E(VDW )=316.507 E(ELEC)=-15024.948 | | E(HARM)=0.000 E(CDIH)=16.105 E(NCS )=0.000 E(NOE )=31.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-727.066 E(kin)=7135.216 temperature=500.258 | | Etotal =-7862.282 grad(E)=35.233 E(BOND)=2237.058 E(ANGL)=2009.947 | | E(DIHE)=2309.733 E(IMPR)=276.239 E(VDW )=306.587 E(ELEC)=-15047.351 | | E(HARM)=0.000 E(CDIH)=17.941 E(NCS )=0.000 E(NOE )=27.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.576 E(kin)=55.375 temperature=3.882 | | Etotal =64.447 grad(E)=0.509 E(BOND)=28.697 E(ANGL)=51.069 | | E(DIHE)=11.048 E(IMPR)=6.755 E(VDW )=23.739 E(ELEC)=35.414 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=4.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-646.010 E(kin)=7145.744 temperature=500.996 | | Etotal =-7791.754 grad(E)=35.295 E(BOND)=2242.175 E(ANGL)=2013.568 | | E(DIHE)=2318.500 E(IMPR)=282.483 E(VDW )=211.409 E(ELEC)=-14904.051 | | E(HARM)=0.000 E(CDIH)=17.402 E(NCS )=0.000 E(NOE )=26.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.667 E(kin)=63.635 temperature=4.462 | | Etotal =102.104 grad(E)=0.557 E(BOND)=40.277 E(ANGL)=53.850 | | E(DIHE)=30.368 E(IMPR)=13.551 E(VDW )=76.203 E(ELEC)=122.950 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=5.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-851.529 E(kin)=7107.310 temperature=498.302 | | Etotal =-7958.839 grad(E)=34.905 E(BOND)=2240.841 E(ANGL)=1977.557 | | E(DIHE)=2273.988 E(IMPR)=266.382 E(VDW )=122.158 E(ELEC)=-14879.884 | | E(HARM)=0.000 E(CDIH)=9.517 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-777.414 E(kin)=7147.075 temperature=501.090 | | Etotal =-7924.490 grad(E)=35.143 E(BOND)=2219.505 E(ANGL)=1989.206 | | E(DIHE)=2304.529 E(IMPR)=262.702 E(VDW )=208.661 E(ELEC)=-14950.504 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=27.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.779 E(kin)=40.690 temperature=2.853 | | Etotal =71.788 grad(E)=0.328 E(BOND)=27.750 E(ANGL)=40.089 | | E(DIHE)=13.424 E(IMPR)=16.515 E(VDW )=47.067 E(ELEC)=50.590 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=4.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-678.861 E(kin)=7146.077 temperature=501.020 | | Etotal =-7824.938 grad(E)=35.257 E(BOND)=2236.507 E(ANGL)=2007.478 | | E(DIHE)=2315.007 E(IMPR)=277.538 E(VDW )=210.722 E(ELEC)=-14915.665 | | E(HARM)=0.000 E(CDIH)=16.522 E(NCS )=0.000 E(NOE )=26.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.857 E(kin)=58.748 temperature=4.119 | | Etotal =111.404 grad(E)=0.514 E(BOND)=38.802 E(ANGL)=51.845 | | E(DIHE)=27.809 E(IMPR)=16.711 E(VDW )=70.074 E(ELEC)=111.274 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=5.028 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.01570 0.06505 -0.05905 ang. mom. [amu A/ps] :-141346.31631 -89979.69346 -48348.90456 kin. ener. [Kcal/mol] : 2.27722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-1153.254 E(kin)=6683.414 temperature=468.582 | | Etotal =-7836.668 grad(E)=34.460 E(BOND)=2199.637 E(ANGL)=2034.380 | | E(DIHE)=2273.988 E(IMPR)=372.935 E(VDW )=122.158 E(ELEC)=-14879.884 | | E(HARM)=0.000 E(CDIH)=9.517 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 | ------------------------------------------------------------------------------- NBONDS: found 559325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1325.461 E(kin)=6779.150 temperature=475.294 | | Etotal =-8104.610 grad(E)=34.177 E(BOND)=2137.705 E(ANGL)=1950.206 | | E(DIHE)=2298.153 E(IMPR)=328.467 E(VDW )=207.314 E(ELEC)=-15069.934 | | E(HARM)=0.000 E(CDIH)=11.793 E(NCS )=0.000 E(NOE )=31.685 | | 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)=-1265.577 E(kin)=6798.232 temperature=476.632 | | Etotal =-8063.810 grad(E)=34.101 E(BOND)=2136.656 E(ANGL)=1948.667 | | E(DIHE)=2291.931 E(IMPR)=328.897 E(VDW )=161.214 E(ELEC)=-14970.986 | | E(HARM)=0.000 E(CDIH)=12.135 E(NCS )=0.000 E(NOE )=27.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.872 E(kin)=39.169 temperature=2.746 | | Etotal =69.739 grad(E)=0.194 E(BOND)=34.871 E(ANGL)=34.078 | | E(DIHE)=7.518 E(IMPR)=13.410 E(VDW )=26.481 E(ELEC)=64.598 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1466.978 E(kin)=6768.152 temperature=474.523 | | Etotal =-8235.130 grad(E)=34.022 E(BOND)=2142.909 E(ANGL)=1882.340 | | E(DIHE)=2279.474 E(IMPR)=314.037 E(VDW )=152.608 E(ELEC)=-15044.078 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=20.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1414.894 E(kin)=6791.628 temperature=476.169 | | Etotal =-8206.522 grad(E)=33.881 E(BOND)=2118.842 E(ANGL)=1923.442 | | E(DIHE)=2297.613 E(IMPR)=322.733 E(VDW )=189.378 E(ELEC)=-15099.407 | | E(HARM)=0.000 E(CDIH)=12.874 E(NCS )=0.000 E(NOE )=28.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.020 E(kin)=30.279 temperature=2.123 | | Etotal =43.593 grad(E)=0.213 E(BOND)=25.211 E(ANGL)=27.647 | | E(DIHE)=11.311 E(IMPR)=8.428 E(VDW )=23.393 E(ELEC)=21.444 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=4.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1340.236 E(kin)=6794.930 temperature=476.400 | | Etotal =-8135.166 grad(E)=33.991 E(BOND)=2127.749 E(ANGL)=1936.055 | | E(DIHE)=2294.772 E(IMPR)=325.815 E(VDW )=175.296 E(ELEC)=-15035.196 | | E(HARM)=0.000 E(CDIH)=12.505 E(NCS )=0.000 E(NOE )=27.839 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.858 E(kin)=35.163 temperature=2.465 | | Etotal =92.053 grad(E)=0.231 E(BOND)=31.704 E(ANGL)=33.495 | | E(DIHE)=10.015 E(IMPR)=11.616 E(VDW )=28.680 E(ELEC)=80.246 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=4.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1397.713 E(kin)=6787.056 temperature=475.848 | | Etotal =-8184.769 grad(E)=33.857 E(BOND)=2117.473 E(ANGL)=1917.780 | | E(DIHE)=2292.273 E(IMPR)=311.737 E(VDW )=199.579 E(ELEC)=-15054.930 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=22.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1376.116 E(kin)=6766.718 temperature=474.422 | | Etotal =-8142.834 grad(E)=34.031 E(BOND)=2125.887 E(ANGL)=1936.198 | | E(DIHE)=2295.290 E(IMPR)=311.306 E(VDW )=181.176 E(ELEC)=-15035.467 | | E(HARM)=0.000 E(CDIH)=16.556 E(NCS )=0.000 E(NOE )=26.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.604 E(kin)=44.958 temperature=3.152 | | Etotal =58.970 grad(E)=0.213 E(BOND)=37.122 E(ANGL)=28.386 | | E(DIHE)=8.412 E(IMPR)=10.703 E(VDW )=17.024 E(ELEC)=38.749 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=4.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1352.196 E(kin)=6785.526 temperature=475.741 | | Etotal =-8137.722 grad(E)=34.004 E(BOND)=2127.128 E(ANGL)=1936.102 | | E(DIHE)=2294.945 E(IMPR)=320.979 E(VDW )=177.256 E(ELEC)=-15035.286 | | E(HARM)=0.000 E(CDIH)=13.855 E(NCS )=0.000 E(NOE )=27.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=85.103 E(kin)=40.926 temperature=2.869 | | Etotal =82.592 grad(E)=0.226 E(BOND)=33.619 E(ANGL)=31.883 | | E(DIHE)=9.514 E(IMPR)=13.226 E(VDW )=25.547 E(ELEC)=69.234 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=4.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1462.666 E(kin)=6820.615 temperature=478.201 | | Etotal =-8283.281 grad(E)=34.059 E(BOND)=2148.227 E(ANGL)=1823.247 | | E(DIHE)=2273.604 E(IMPR)=290.317 E(VDW )=206.916 E(ELEC)=-15060.363 | | E(HARM)=0.000 E(CDIH)=4.785 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1397.486 E(kin)=6784.855 temperature=475.694 | | Etotal =-8182.341 grad(E)=34.008 E(BOND)=2131.629 E(ANGL)=1868.721 | | E(DIHE)=2289.903 E(IMPR)=303.281 E(VDW )=214.900 E(ELEC)=-15030.828 | | E(HARM)=0.000 E(CDIH)=12.432 E(NCS )=0.000 E(NOE )=27.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.248 E(kin)=48.383 temperature=3.392 | | Etotal =57.006 grad(E)=0.181 E(BOND)=33.825 E(ANGL)=40.635 | | E(DIHE)=8.602 E(IMPR)=7.010 E(VDW )=24.479 E(ELEC)=41.782 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1363.518 E(kin)=6785.358 temperature=475.729 | | Etotal =-8148.877 grad(E)=34.005 E(BOND)=2128.254 E(ANGL)=1919.257 | | E(DIHE)=2293.684 E(IMPR)=316.554 E(VDW )=186.667 E(ELEC)=-15034.172 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=27.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=77.304 E(kin)=42.913 temperature=3.009 | | Etotal =79.383 grad(E)=0.216 E(BOND)=33.727 E(ANGL)=45.017 | | E(DIHE)=9.547 E(IMPR)=14.220 E(VDW )=30.083 E(ELEC)=63.523 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=4.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.00932 0.00764 0.00421 ang. mom. [amu A/ps] : -62173.45960 201403.30715-127746.59897 kin. ener. [Kcal/mol] : 0.04659 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-1724.673 E(kin)=6432.620 temperature=450.998 | | Etotal =-8157.292 grad(E)=33.637 E(BOND)=2106.176 E(ANGL)=1875.159 | | E(DIHE)=2273.604 E(IMPR)=406.443 E(VDW )=206.916 E(ELEC)=-15060.363 | | E(HARM)=0.000 E(CDIH)=4.785 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 | ------------------------------------------------------------------------------- NBONDS: found 559285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2029.951 E(kin)=6368.168 temperature=446.480 | | Etotal =-8398.119 grad(E)=33.959 E(BOND)=2095.020 E(ANGL)=1822.244 | | E(DIHE)=2311.160 E(IMPR)=333.744 E(VDW )=228.292 E(ELEC)=-15237.962 | | E(HARM)=0.000 E(CDIH)=15.252 E(NCS )=0.000 E(NOE )=34.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.475 E(kin)=6455.326 temperature=452.590 | | Etotal =-8356.801 grad(E)=33.913 E(BOND)=2097.983 E(ANGL)=1837.029 | | E(DIHE)=2295.823 E(IMPR)=337.005 E(VDW )=174.696 E(ELEC)=-15145.959 | | E(HARM)=0.000 E(CDIH)=13.638 E(NCS )=0.000 E(NOE )=32.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.057 E(kin)=58.627 temperature=4.110 | | Etotal =121.430 grad(E)=0.466 E(BOND)=29.334 E(ANGL)=45.315 | | E(DIHE)=9.102 E(IMPR)=19.051 E(VDW )=25.078 E(ELEC)=79.272 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2080.422 E(kin)=6389.221 temperature=447.956 | | Etotal =-8469.642 grad(E)=34.107 E(BOND)=2134.335 E(ANGL)=1802.913 | | E(DIHE)=2280.620 E(IMPR)=342.398 E(VDW )=245.178 E(ELEC)=-15319.775 | | E(HARM)=0.000 E(CDIH)=14.165 E(NCS )=0.000 E(NOE )=30.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2059.521 E(kin)=6426.745 temperature=450.587 | | Etotal =-8486.266 grad(E)=33.693 E(BOND)=2075.724 E(ANGL)=1817.532 | | E(DIHE)=2287.001 E(IMPR)=344.475 E(VDW )=203.621 E(ELEC)=-15257.388 | | E(HARM)=0.000 E(CDIH)=15.468 E(NCS )=0.000 E(NOE )=27.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.807 E(kin)=44.316 temperature=3.107 | | Etotal =55.658 grad(E)=0.437 E(BOND)=29.254 E(ANGL)=36.009 | | E(DIHE)=11.976 E(IMPR)=11.129 E(VDW )=40.273 E(ELEC)=45.269 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=3.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1980.498 E(kin)=6441.035 temperature=451.588 | | Etotal =-8421.534 grad(E)=33.803 E(BOND)=2086.854 E(ANGL)=1827.280 | | E(DIHE)=2291.412 E(IMPR)=340.740 E(VDW )=189.159 E(ELEC)=-15201.673 | | E(HARM)=0.000 E(CDIH)=14.553 E(NCS )=0.000 E(NOE )=30.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.418 E(kin)=53.895 temperature=3.779 | | Etotal =114.507 grad(E)=0.465 E(BOND)=31.337 E(ANGL)=42.072 | | E(DIHE)=11.515 E(IMPR)=16.042 E(VDW )=36.532 E(ELEC)=85.269 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=5.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2152.485 E(kin)=6428.693 temperature=450.723 | | Etotal =-8581.178 grad(E)=33.769 E(BOND)=2088.075 E(ANGL)=1800.117 | | E(DIHE)=2285.351 E(IMPR)=316.684 E(VDW )=284.681 E(ELEC)=-15393.248 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=27.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2123.235 E(kin)=6427.853 temperature=450.664 | | Etotal =-8551.088 grad(E)=33.577 E(BOND)=2069.894 E(ANGL)=1818.019 | | E(DIHE)=2276.686 E(IMPR)=331.504 E(VDW )=215.591 E(ELEC)=-15308.571 | | E(HARM)=0.000 E(CDIH)=13.872 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 50 steps ----------------------- | E(kin)+E(total)=29.120 E(kin)=43.874 temperature=3.076 | | Etotal =49.328 grad(E)=0.266 E(BOND)=32.178 E(ANGL)=36.824 | | E(DIHE)=10.789 E(IMPR)=8.264 E(VDW )=42.246 E(ELEC)=38.930 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=3.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2028.077 E(kin)=6436.641 temperature=451.280 | | Etotal =-8464.718 grad(E)=33.728 E(BOND)=2081.201 E(ANGL)=1824.193 | | E(DIHE)=2286.503 E(IMPR)=337.661 E(VDW )=197.969 E(ELEC)=-15237.306 | | E(HARM)=0.000 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=30.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.991 E(kin)=51.154 temperature=3.586 | | Etotal =115.248 grad(E)=0.423 E(BOND)=32.615 E(ANGL)=40.634 | | E(DIHE)=13.243 E(IMPR)=14.604 E(VDW )=40.495 E(ELEC)=88.835 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=5.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2274.096 E(kin)=6461.875 temperature=453.050 | | Etotal =-8735.971 grad(E)=33.322 E(BOND)=2039.005 E(ANGL)=1826.644 | | E(DIHE)=2272.380 E(IMPR)=299.552 E(VDW )=217.840 E(ELEC)=-15432.346 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=29.786 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2221.615 E(kin)=6433.822 temperature=451.083 | | Etotal =-8655.437 grad(E)=33.455 E(BOND)=2070.040 E(ANGL)=1790.350 | | E(DIHE)=2278.526 E(IMPR)=306.370 E(VDW )=277.461 E(ELEC)=-15421.324 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=32.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.331 E(kin)=41.624 temperature=2.918 | | Etotal =53.055 grad(E)=0.249 E(BOND)=34.599 E(ANGL)=27.055 | | E(DIHE)=6.982 E(IMPR)=6.774 E(VDW )=26.887 E(ELEC)=36.514 | | E(HARM)=0.000 E(CDIH)=2.966 E(NCS )=0.000 E(NOE )=5.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2076.462 E(kin)=6435.936 temperature=451.231 | | Etotal =-8512.398 grad(E)=33.660 E(BOND)=2078.411 E(ANGL)=1815.733 | | E(DIHE)=2284.509 E(IMPR)=329.838 E(VDW )=217.842 E(ELEC)=-15283.310 | | E(HARM)=0.000 E(CDIH)=13.339 E(NCS )=0.000 E(NOE )=31.241 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.129 E(kin)=48.961 temperature=3.433 | | Etotal =132.232 grad(E)=0.405 E(BOND)=33.473 E(ANGL)=40.449 | | E(DIHE)=12.476 E(IMPR)=18.842 E(VDW )=50.945 E(ELEC)=112.256 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=5.520 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.09146 0.03907 -0.03830 ang. mom. [amu A/ps] : 155207.11871 -42201.59580 112244.12181 kin. ener. [Kcal/mol] : 3.24740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-2490.637 E(kin)=6110.653 temperature=428.425 | | Etotal =-8601.291 grad(E)=33.029 E(BOND)=2002.151 E(ANGL)=1878.358 | | E(DIHE)=2272.380 E(IMPR)=419.373 E(VDW )=217.840 E(ELEC)=-15432.346 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=29.786 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2938.794 E(kin)=6057.776 temperature=424.718 | | Etotal =-8996.570 grad(E)=32.397 E(BOND)=1987.768 E(ANGL)=1698.430 | | E(DIHE)=2294.370 E(IMPR)=322.039 E(VDW )=241.508 E(ELEC)=-15593.995 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=39.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2725.752 E(kin)=6116.112 temperature=428.808 | | Etotal =-8841.864 grad(E)=32.585 E(BOND)=2013.245 E(ANGL)=1706.690 | | E(DIHE)=2273.390 E(IMPR)=362.590 E(VDW )=220.402 E(ELEC)=-15467.115 | | E(HARM)=0.000 E(CDIH)=10.482 E(NCS )=0.000 E(NOE )=38.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.959 E(kin)=42.999 temperature=3.015 | | Etotal =152.266 grad(E)=0.362 E(BOND)=34.903 E(ANGL)=52.101 | | E(DIHE)=11.972 E(IMPR)=26.514 E(VDW )=11.648 E(ELEC)=67.641 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3087.783 E(kin)=6029.675 temperature=422.748 | | Etotal =-9117.458 grad(E)=32.382 E(BOND)=2008.884 E(ANGL)=1670.425 | | E(DIHE)=2269.994 E(IMPR)=339.595 E(VDW )=399.611 E(ELEC)=-15842.485 | | E(HARM)=0.000 E(CDIH)=12.422 E(NCS )=0.000 E(NOE )=24.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3004.621 E(kin)=6080.059 temperature=426.280 | | Etotal =-9084.680 grad(E)=32.258 E(BOND)=1986.453 E(ANGL)=1695.555 | | E(DIHE)=2283.067 E(IMPR)=328.737 E(VDW )=294.779 E(ELEC)=-15715.266 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=30.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.927 E(kin)=36.535 temperature=2.562 | | Etotal =54.116 grad(E)=0.248 E(BOND)=30.335 E(ANGL)=35.874 | | E(DIHE)=19.262 E(IMPR)=7.736 E(VDW )=43.298 E(ELEC)=74.564 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2865.186 E(kin)=6098.085 temperature=427.544 | | Etotal =-8963.272 grad(E)=32.421 E(BOND)=1999.849 E(ANGL)=1701.122 | | E(DIHE)=2278.229 E(IMPR)=345.664 E(VDW )=257.591 E(ELEC)=-15591.191 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=34.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.064 E(kin)=43.782 temperature=3.070 | | Etotal =166.723 grad(E)=0.351 E(BOND)=35.337 E(ANGL)=45.075 | | E(DIHE)=16.750 E(IMPR)=25.844 E(VDW )=48.869 E(ELEC)=143.046 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3062.899 E(kin)=6128.124 temperature=429.650 | | Etotal =-9191.023 grad(E)=31.997 E(BOND)=1994.847 E(ANGL)=1649.172 | | E(DIHE)=2280.609 E(IMPR)=346.146 E(VDW )=334.231 E(ELEC)=-15844.153 | | E(HARM)=0.000 E(CDIH)=16.932 E(NCS )=0.000 E(NOE )=31.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.808 E(kin)=6060.057 temperature=424.878 | | Etotal =-9133.864 grad(E)=32.207 E(BOND)=1980.309 E(ANGL)=1688.045 | | E(DIHE)=2265.877 E(IMPR)=341.340 E(VDW )=375.954 E(ELEC)=-15823.425 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=25.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.033 E(kin)=47.447 temperature=3.327 | | Etotal =49.595 grad(E)=0.345 E(BOND)=33.090 E(ANGL)=32.164 | | E(DIHE)=7.741 E(IMPR)=4.230 E(VDW )=28.266 E(ELEC)=21.606 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2934.727 E(kin)=6085.409 temperature=426.655 | | Etotal =-9020.136 grad(E)=32.350 E(BOND)=1993.336 E(ANGL)=1696.763 | | E(DIHE)=2274.111 E(IMPR)=344.222 E(VDW )=297.045 E(ELEC)=-15668.602 | | E(HARM)=0.000 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=31.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.908 E(kin)=48.473 temperature=3.399 | | Etotal =160.680 grad(E)=0.363 E(BOND)=35.809 E(ANGL)=41.681 | | E(DIHE)=15.522 E(IMPR)=21.340 E(VDW )=70.511 E(ELEC)=160.568 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=8.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3088.334 E(kin)=6093.461 temperature=427.220 | | Etotal =-9181.796 grad(E)=31.808 E(BOND)=1969.678 E(ANGL)=1697.387 | | E(DIHE)=2255.772 E(IMPR)=329.803 E(VDW )=333.555 E(ELEC)=-15805.360 | | E(HARM)=0.000 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=20.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3066.046 E(kin)=6063.875 temperature=425.145 | | Etotal =-9129.921 grad(E)=32.218 E(BOND)=1981.731 E(ANGL)=1700.812 | | E(DIHE)=2276.945 E(IMPR)=317.385 E(VDW )=393.884 E(ELEC)=-15834.453 | | E(HARM)=0.000 E(CDIH)=11.662 E(NCS )=0.000 E(NOE )=22.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.772 E(kin)=43.399 temperature=3.043 | | Etotal =46.709 grad(E)=0.333 E(BOND)=41.924 E(ANGL)=28.371 | | E(DIHE)=10.034 E(IMPR)=9.315 E(VDW )=28.767 E(ELEC)=25.734 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2967.557 E(kin)=6080.025 temperature=426.278 | | Etotal =-9047.582 grad(E)=32.317 E(BOND)=1990.435 E(ANGL)=1697.775 | | E(DIHE)=2274.820 E(IMPR)=337.513 E(VDW )=321.255 E(ELEC)=-15710.065 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=29.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.878 E(kin)=48.167 temperature=3.377 | | Etotal =148.892 grad(E)=0.360 E(BOND)=37.767 E(ANGL)=38.824 | | E(DIHE)=14.401 E(IMPR)=22.322 E(VDW )=75.459 E(ELEC)=157.034 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=8.362 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.02767 0.00318 -0.00823 ang. mom. [amu A/ps] : 117335.93585 -19214.53003 328490.94391 kin. ener. [Kcal/mol] : 0.24121 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-3280.462 E(kin)=5751.121 temperature=403.218 | | Etotal =-9031.583 grad(E)=31.588 E(BOND)=1935.596 E(ANGL)=1749.761 | | E(DIHE)=2255.772 E(IMPR)=461.724 E(VDW )=333.555 E(ELEC)=-15805.360 | | E(HARM)=0.000 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=20.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3693.416 E(kin)=5735.715 temperature=402.138 | | Etotal =-9429.131 grad(E)=31.257 E(BOND)=1886.843 E(ANGL)=1641.459 | | E(DIHE)=2280.054 E(IMPR)=363.991 E(VDW )=300.415 E(ELEC)=-15940.542 | | E(HARM)=0.000 E(CDIH)=11.562 E(NCS )=0.000 E(NOE )=27.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3550.752 E(kin)=5756.419 temperature=403.589 | | Etotal =-9307.170 grad(E)=31.277 E(BOND)=1931.545 E(ANGL)=1633.303 | | E(DIHE)=2281.447 E(IMPR)=362.486 E(VDW )=344.552 E(ELEC)=-15897.495 | | E(HARM)=0.000 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=25.312 | | 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)=126.675 E(kin)=44.199 temperature=3.099 | | Etotal =105.688 grad(E)=0.271 E(BOND)=32.701 E(ANGL)=30.869 | | E(DIHE)=11.787 E(IMPR)=27.287 E(VDW )=40.836 E(ELEC)=78.836 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=3.739 | | 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 566319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3750.915 E(kin)=5686.639 temperature=398.697 | | Etotal =-9437.554 grad(E)=31.080 E(BOND)=1929.784 E(ANGL)=1611.748 | | E(DIHE)=2260.047 E(IMPR)=332.019 E(VDW )=312.380 E(ELEC)=-15934.932 | | E(HARM)=0.000 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=37.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3724.987 E(kin)=5710.975 temperature=400.403 | | Etotal =-9435.962 grad(E)=31.042 E(BOND)=1917.974 E(ANGL)=1613.839 | | E(DIHE)=2285.425 E(IMPR)=348.515 E(VDW )=276.030 E(ELEC)=-15917.776 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=28.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.978 E(kin)=37.857 temperature=2.654 | | Etotal =39.941 grad(E)=0.218 E(BOND)=31.094 E(ANGL)=28.191 | | E(DIHE)=8.724 E(IMPR)=12.791 E(VDW )=18.096 E(ELEC)=23.369 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=3.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3637.870 E(kin)=5733.697 temperature=401.996 | | Etotal =-9371.566 grad(E)=31.160 E(BOND)=1924.759 E(ANGL)=1623.571 | | E(DIHE)=2283.436 E(IMPR)=355.501 E(VDW )=310.291 E(ELEC)=-15907.636 | | E(HARM)=0.000 E(CDIH)=11.547 E(NCS )=0.000 E(NOE )=26.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.670 E(kin)=47.007 temperature=3.296 | | Etotal =102.613 grad(E)=0.272 E(BOND)=32.621 E(ANGL)=31.121 | | E(DIHE)=10.558 E(IMPR)=22.425 E(VDW )=46.598 E(ELEC)=59.021 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=3.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3931.106 E(kin)=5719.257 temperature=400.984 | | Etotal =-9650.363 grad(E)=30.864 E(BOND)=1900.482 E(ANGL)=1552.891 | | E(DIHE)=2268.710 E(IMPR)=329.357 E(VDW )=373.283 E(ELEC)=-16117.718 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=33.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3829.453 E(kin)=5728.167 temperature=401.608 | | Etotal =-9557.621 grad(E)=30.909 E(BOND)=1907.722 E(ANGL)=1587.036 | | E(DIHE)=2262.381 E(IMPR)=325.705 E(VDW )=356.293 E(ELEC)=-16039.039 | | E(HARM)=0.000 E(CDIH)=11.651 E(NCS )=0.000 E(NOE )=30.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.944 E(kin)=37.107 temperature=2.602 | | Etotal =86.664 grad(E)=0.209 E(BOND)=33.653 E(ANGL)=26.222 | | E(DIHE)=8.855 E(IMPR)=7.696 E(VDW )=16.126 E(ELEC)=74.052 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3701.731 E(kin)=5731.854 temperature=401.867 | | Etotal =-9433.585 grad(E)=31.076 E(BOND)=1919.080 E(ANGL)=1611.393 | | E(DIHE)=2276.418 E(IMPR)=345.569 E(VDW )=325.625 E(ELEC)=-15951.437 | | E(HARM)=0.000 E(CDIH)=11.582 E(NCS )=0.000 E(NOE )=28.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.731 E(kin)=44.033 temperature=3.087 | | Etotal =131.208 grad(E)=0.279 E(BOND)=33.933 E(ANGL)=34.227 | | E(DIHE)=14.106 E(IMPR)=23.501 E(VDW )=44.772 E(ELEC)=89.371 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=5.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3931.199 E(kin)=5673.285 temperature=397.761 | | Etotal =-9604.483 grad(E)=31.214 E(BOND)=1946.764 E(ANGL)=1608.708 | | E(DIHE)=2266.374 E(IMPR)=342.934 E(VDW )=339.351 E(ELEC)=-16140.477 | | E(HARM)=0.000 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=22.265 | | 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)=-3917.351 E(kin)=5705.170 temperature=399.996 | | Etotal =-9622.520 grad(E)=30.747 E(BOND)=1900.200 E(ANGL)=1566.917 | | E(DIHE)=2270.745 E(IMPR)=335.725 E(VDW )=422.008 E(ELEC)=-16160.657 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=30.436 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.138 E(kin)=30.661 temperature=2.150 | | Etotal =32.245 grad(E)=0.245 E(BOND)=29.190 E(ANGL)=21.229 | | E(DIHE)=15.134 E(IMPR)=11.424 E(VDW )=52.548 E(ELEC)=50.039 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=6.410 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3755.636 E(kin)=5725.183 temperature=401.399 | | Etotal =-9480.818 grad(E)=30.994 E(BOND)=1914.360 E(ANGL)=1600.274 | | E(DIHE)=2274.999 E(IMPR)=343.108 E(VDW )=349.721 E(ELEC)=-16003.742 | | E(HARM)=0.000 E(CDIH)=11.713 E(NCS )=0.000 E(NOE )=28.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.738 E(kin)=42.693 temperature=2.993 | | Etotal =140.943 grad(E)=0.306 E(BOND)=33.815 E(ANGL)=36.908 | | E(DIHE)=14.578 E(IMPR)=21.564 E(VDW )=62.734 E(ELEC)=121.753 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=5.538 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.04068 0.02354 0.05375 ang. mom. [amu A/ps] :-123958.97810 8431.00332 22509.72835 kin. ener. [Kcal/mol] : 1.45774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-4157.913 E(kin)=5295.610 temperature=371.281 | | Etotal =-9453.523 grad(E)=31.052 E(BOND)=1910.301 E(ANGL)=1658.956 | | E(DIHE)=2266.374 E(IMPR)=480.108 E(VDW )=339.351 E(ELEC)=-16140.477 | | E(HARM)=0.000 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=22.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4617.507 E(kin)=5409.079 temperature=379.237 | | Etotal =-10026.586 grad(E)=29.733 E(BOND)=1845.386 E(ANGL)=1429.048 | | E(DIHE)=2249.175 E(IMPR)=335.709 E(VDW )=415.703 E(ELEC)=-16351.407 | | E(HARM)=0.000 E(CDIH)=15.063 E(NCS )=0.000 E(NOE )=34.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4394.975 E(kin)=5407.059 temperature=379.095 | | Etotal =-9802.034 grad(E)=30.142 E(BOND)=1843.717 E(ANGL)=1510.352 | | E(DIHE)=2267.917 E(IMPR)=371.190 E(VDW )=392.027 E(ELEC)=-16227.150 | | E(HARM)=0.000 E(CDIH)=12.254 E(NCS )=0.000 E(NOE )=27.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.603 E(kin)=51.739 temperature=3.627 | | Etotal =136.554 grad(E)=0.401 E(BOND)=43.323 E(ANGL)=44.563 | | E(DIHE)=16.551 E(IMPR)=33.951 E(VDW )=25.563 E(ELEC)=62.353 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=4.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4699.882 E(kin)=5341.505 temperature=374.499 | | Etotal =-10041.387 grad(E)=29.758 E(BOND)=1838.303 E(ANGL)=1489.828 | | E(DIHE)=2250.727 E(IMPR)=362.036 E(VDW )=356.362 E(ELEC)=-16389.651 | | E(HARM)=0.000 E(CDIH)=19.768 E(NCS )=0.000 E(NOE )=31.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4642.413 E(kin)=5357.243 temperature=375.603 | | Etotal =-9999.656 grad(E)=29.773 E(BOND)=1816.556 E(ANGL)=1488.872 | | E(DIHE)=2253.642 E(IMPR)=339.209 E(VDW )=398.915 E(ELEC)=-16341.679 | | E(HARM)=0.000 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=32.728 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.599 E(kin)=48.139 temperature=3.375 | | Etotal =52.898 grad(E)=0.257 E(BOND)=32.834 E(ANGL)=33.559 | | E(DIHE)=10.900 E(IMPR)=11.827 E(VDW )=32.205 E(ELEC)=23.380 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=6.148 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4518.694 E(kin)=5382.151 temperature=377.349 | | Etotal =-9900.845 grad(E)=29.957 E(BOND)=1830.136 E(ANGL)=1499.612 | | E(DIHE)=2260.779 E(IMPR)=355.200 E(VDW )=395.471 E(ELEC)=-16284.415 | | E(HARM)=0.000 E(CDIH)=12.177 E(NCS )=0.000 E(NOE )=30.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.633 E(kin)=55.835 temperature=3.915 | | Etotal =143.130 grad(E)=0.384 E(BOND)=40.766 E(ANGL)=40.882 | | E(DIHE)=15.726 E(IMPR)=30.033 E(VDW )=29.277 E(ELEC)=74.139 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=5.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4777.703 E(kin)=5381.471 temperature=377.301 | | Etotal =-10159.173 grad(E)=29.497 E(BOND)=1766.504 E(ANGL)=1505.497 | | E(DIHE)=2259.558 E(IMPR)=349.533 E(VDW )=448.914 E(ELEC)=-16537.735 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=40.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4744.786 E(kin)=5359.190 temperature=375.739 | | Etotal =-10103.976 grad(E)=29.591 E(BOND)=1800.015 E(ANGL)=1480.527 | | E(DIHE)=2273.172 E(IMPR)=348.813 E(VDW )=464.809 E(ELEC)=-16513.367 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=30.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.762 E(kin)=26.918 temperature=1.887 | | Etotal =36.701 grad(E)=0.178 E(BOND)=28.041 E(ANGL)=26.232 | | E(DIHE)=10.500 E(IMPR)=12.487 E(VDW )=38.834 E(ELEC)=49.175 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4594.058 E(kin)=5374.497 temperature=376.812 | | Etotal =-9968.555 grad(E)=29.835 E(BOND)=1820.096 E(ANGL)=1493.250 | | E(DIHE)=2264.910 E(IMPR)=353.071 E(VDW )=418.583 E(ELEC)=-16360.732 | | E(HARM)=0.000 E(CDIH)=12.129 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 150 steps ----------------------- | E(kin)+E(total)=166.625 E(kin)=49.367 temperature=3.461 | | Etotal =152.564 grad(E)=0.373 E(BOND)=39.644 E(ANGL)=37.743 | | E(DIHE)=15.354 E(IMPR)=25.736 E(VDW )=46.287 E(ELEC)=126.961 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=5.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4756.509 E(kin)=5406.430 temperature=379.051 | | Etotal =-10162.939 grad(E)=29.007 E(BOND)=1817.912 E(ANGL)=1449.644 | | E(DIHE)=2256.259 E(IMPR)=314.552 E(VDW )=472.463 E(ELEC)=-16509.828 | | E(HARM)=0.000 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=25.722 | | 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)=-4830.084 E(kin)=5345.197 temperature=374.758 | | Etotal =-10175.281 grad(E)=29.459 E(BOND)=1786.631 E(ANGL)=1471.881 | | E(DIHE)=2263.007 E(IMPR)=326.940 E(VDW )=474.231 E(ELEC)=-16535.508 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=28.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.834 E(kin)=48.697 temperature=3.414 | | Etotal =63.036 grad(E)=0.355 E(BOND)=29.944 E(ANGL)=28.374 | | E(DIHE)=7.743 E(IMPR)=10.171 E(VDW )=22.244 E(ELEC)=25.259 | | E(HARM)=0.000 E(CDIH)=2.473 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4653.065 E(kin)=5367.172 temperature=376.299 | | Etotal =-10020.237 grad(E)=29.741 E(BOND)=1811.729 E(ANGL)=1487.908 | | E(DIHE)=2264.434 E(IMPR)=346.538 E(VDW )=432.495 E(ELEC)=-16404.426 | | E(HARM)=0.000 E(CDIH)=11.481 E(NCS )=0.000 E(NOE )=29.603 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.891 E(kin)=50.810 temperature=3.562 | | Etotal =162.675 grad(E)=0.403 E(BOND)=40.161 E(ANGL)=36.814 | | E(DIHE)=13.874 E(IMPR)=25.508 E(VDW )=48.075 E(ELEC)=134.076 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=5.883 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.03096 0.01404 -0.04127 ang. mom. [amu A/ps] : 100392.43311 -13710.62520-177009.07684 kin. ener. [Kcal/mol] : 0.81737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-5049.559 E(kin)=4974.215 temperature=348.748 | | Etotal =-10023.773 grad(E)=28.921 E(BOND)=1783.362 E(ANGL)=1497.538 | | E(DIHE)=2256.259 E(IMPR)=440.373 E(VDW )=472.463 E(ELEC)=-16509.828 | | E(HARM)=0.000 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=25.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5435.300 E(kin)=5034.765 temperature=352.993 | | Etotal =-10470.064 grad(E)=28.116 E(BOND)=1702.198 E(ANGL)=1358.042 | | E(DIHE)=2273.626 E(IMPR)=325.918 E(VDW )=483.787 E(ELEC)=-16657.684 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5267.985 E(kin)=5040.550 temperature=353.399 | | Etotal =-10308.534 grad(E)=28.786 E(BOND)=1724.262 E(ANGL)=1438.201 | | E(DIHE)=2275.071 E(IMPR)=344.123 E(VDW )=478.827 E(ELEC)=-16606.770 | | E(HARM)=0.000 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=27.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.396 E(kin)=41.206 temperature=2.889 | | Etotal =121.822 grad(E)=0.350 E(BOND)=30.009 E(ANGL)=35.274 | | E(DIHE)=10.775 E(IMPR)=23.929 E(VDW )=14.452 E(ELEC)=50.120 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=5.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5615.878 E(kin)=5015.334 temperature=351.631 | | Etotal =-10631.212 grad(E)=28.191 E(BOND)=1720.282 E(ANGL)=1424.742 | | E(DIHE)=2278.861 E(IMPR)=309.500 E(VDW )=507.033 E(ELEC)=-16907.707 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=29.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5511.544 E(kin)=5014.113 temperature=351.545 | | Etotal =-10525.657 grad(E)=28.434 E(BOND)=1707.350 E(ANGL)=1417.761 | | E(DIHE)=2278.592 E(IMPR)=326.334 E(VDW )=517.825 E(ELEC)=-16815.334 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=30.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.113 E(kin)=38.485 temperature=2.698 | | Etotal =64.020 grad(E)=0.392 E(BOND)=26.019 E(ANGL)=38.188 | | E(DIHE)=5.528 E(IMPR)=11.746 E(VDW )=29.142 E(ELEC)=91.955 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=2.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5389.765 E(kin)=5027.331 temperature=352.472 | | Etotal =-10417.096 grad(E)=28.610 E(BOND)=1715.806 E(ANGL)=1427.981 | | E(DIHE)=2276.831 E(IMPR)=335.228 E(VDW )=498.326 E(ELEC)=-16711.052 | | E(HARM)=0.000 E(CDIH)=10.336 E(NCS )=0.000 E(NOE )=29.448 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.773 E(kin)=42.003 temperature=2.945 | | Etotal =145.791 grad(E)=0.411 E(BOND)=29.330 E(ANGL)=38.154 | | E(DIHE)=8.743 E(IMPR)=20.842 E(VDW )=30.154 E(ELEC)=127.901 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5607.410 E(kin)=4993.448 temperature=350.096 | | Etotal =-10600.857 grad(E)=28.579 E(BOND)=1712.382 E(ANGL)=1368.915 | | E(DIHE)=2254.178 E(IMPR)=317.816 E(VDW )=520.050 E(ELEC)=-16820.582 | | E(HARM)=0.000 E(CDIH)=11.588 E(NCS )=0.000 E(NOE )=34.796 | | 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)=-5634.023 E(kin)=4991.541 temperature=349.963 | | Etotal =-10625.563 grad(E)=28.241 E(BOND)=1690.340 E(ANGL)=1399.673 | | E(DIHE)=2257.842 E(IMPR)=315.462 E(VDW )=524.768 E(ELEC)=-16856.526 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=31.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.408 E(kin)=41.590 temperature=2.916 | | Etotal =45.439 grad(E)=0.434 E(BOND)=29.707 E(ANGL)=32.824 | | E(DIHE)=12.292 E(IMPR)=13.745 E(VDW )=17.743 E(ELEC)=33.847 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=2.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5471.184 E(kin)=5015.401 temperature=351.636 | | Etotal =-10486.585 grad(E)=28.487 E(BOND)=1707.317 E(ANGL)=1418.545 | | E(DIHE)=2270.502 E(IMPR)=328.640 E(VDW )=507.140 E(ELEC)=-16759.544 | | E(HARM)=0.000 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=30.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.860 E(kin)=45.138 temperature=3.165 | | Etotal =156.575 grad(E)=0.453 E(BOND)=31.809 E(ANGL)=38.829 | | E(DIHE)=13.470 E(IMPR)=20.962 E(VDW )=29.436 E(ELEC)=126.453 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=4.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5605.579 E(kin)=5012.237 temperature=351.414 | | Etotal =-10617.816 grad(E)=28.672 E(BOND)=1683.325 E(ANGL)=1404.818 | | E(DIHE)=2285.142 E(IMPR)=334.171 E(VDW )=476.481 E(ELEC)=-16842.177 | | E(HARM)=0.000 E(CDIH)=15.462 E(NCS )=0.000 E(NOE )=24.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5627.883 E(kin)=4993.190 temperature=350.078 | | Etotal =-10621.073 grad(E)=28.211 E(BOND)=1684.799 E(ANGL)=1369.892 | | E(DIHE)=2280.937 E(IMPR)=330.412 E(VDW )=518.076 E(ELEC)=-16846.081 | | E(HARM)=0.000 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=30.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.470 E(kin)=37.424 temperature=2.624 | | Etotal =44.276 grad(E)=0.413 E(BOND)=25.563 E(ANGL)=26.913 | | E(DIHE)=17.916 E(IMPR)=13.726 E(VDW )=22.960 E(ELEC)=29.326 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=4.220 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5510.359 E(kin)=5009.848 temperature=351.246 | | Etotal =-10520.207 grad(E)=28.418 E(BOND)=1701.688 E(ANGL)=1406.382 | | E(DIHE)=2273.110 E(IMPR)=329.083 E(VDW )=509.874 E(ELEC)=-16781.178 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=30.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.993 E(kin)=44.393 temperature=3.112 | | Etotal =149.225 grad(E)=0.459 E(BOND)=31.895 E(ANGL)=41.901 | | E(DIHE)=15.387 E(IMPR)=19.423 E(VDW )=28.356 E(ELEC)=116.670 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=4.144 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.00125 -0.03912 0.00033 ang. mom. [amu A/ps] : 39591.45434 12421.71882 9867.24374 kin. ener. [Kcal/mol] : 0.43809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-5807.538 E(kin)=4659.718 temperature=326.698 | | Etotal =-10467.256 grad(E)=28.732 E(BOND)=1652.782 E(ANGL)=1452.253 | | E(DIHE)=2285.142 E(IMPR)=467.840 E(VDW )=476.481 E(ELEC)=-16842.177 | | E(HARM)=0.000 E(CDIH)=15.462 E(NCS )=0.000 E(NOE )=24.961 | | 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 582989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6264.092 E(kin)=4692.636 temperature=329.006 | | Etotal =-10956.727 grad(E)=27.618 E(BOND)=1592.995 E(ANGL)=1302.576 | | E(DIHE)=2306.244 E(IMPR)=307.279 E(VDW )=529.111 E(ELEC)=-17043.777 | | E(HARM)=0.000 E(CDIH)=16.872 E(NCS )=0.000 E(NOE )=31.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6068.449 E(kin)=4692.332 temperature=328.985 | | Etotal =-10760.781 grad(E)=27.934 E(BOND)=1647.210 E(ANGL)=1344.392 | | E(DIHE)=2297.211 E(IMPR)=335.831 E(VDW )=509.502 E(ELEC)=-16933.729 | | E(HARM)=0.000 E(CDIH)=12.450 E(NCS )=0.000 E(NOE )=26.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.174 E(kin)=35.107 temperature=2.461 | | Etotal =123.421 grad(E)=0.357 E(BOND)=34.897 E(ANGL)=31.118 | | E(DIHE)=8.810 E(IMPR)=30.777 E(VDW )=17.959 E(ELEC)=71.154 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=2.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6396.506 E(kin)=4631.814 temperature=324.742 | | Etotal =-11028.320 grad(E)=27.581 E(BOND)=1583.197 E(ANGL)=1375.722 | | E(DIHE)=2281.184 E(IMPR)=286.926 E(VDW )=671.384 E(ELEC)=-17269.573 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=27.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6332.405 E(kin)=4650.345 temperature=326.041 | | Etotal =-10982.750 grad(E)=27.557 E(BOND)=1623.147 E(ANGL)=1342.786 | | E(DIHE)=2273.956 E(IMPR)=303.081 E(VDW )=596.503 E(ELEC)=-17166.033 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=33.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.715 E(kin)=34.837 temperature=2.442 | | Etotal =62.966 grad(E)=0.299 E(BOND)=31.673 E(ANGL)=28.208 | | E(DIHE)=11.589 E(IMPR)=15.424 E(VDW )=51.716 E(ELEC)=91.246 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=4.182 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6200.427 E(kin)=4671.338 temperature=327.513 | | Etotal =-10871.766 grad(E)=27.746 E(BOND)=1635.178 E(ANGL)=1343.589 | | E(DIHE)=2285.583 E(IMPR)=319.456 E(VDW )=553.003 E(ELEC)=-17049.881 | | E(HARM)=0.000 E(CDIH)=11.502 E(NCS )=0.000 E(NOE )=29.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.960 E(kin)=40.789 temperature=2.860 | | Etotal =148.041 grad(E)=0.380 E(BOND)=35.429 E(ANGL)=29.710 | | E(DIHE)=15.529 E(IMPR)=29.338 E(VDW )=58.231 E(ELEC)=142.076 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=4.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6533.361 E(kin)=4606.687 temperature=322.980 | | Etotal =-11140.048 grad(E)=27.480 E(BOND)=1604.377 E(ANGL)=1340.713 | | E(DIHE)=2268.343 E(IMPR)=295.320 E(VDW )=651.027 E(ELEC)=-17338.091 | | E(HARM)=0.000 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=29.387 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6502.515 E(kin)=4652.309 temperature=326.179 | | Etotal =-11154.824 grad(E)=27.291 E(BOND)=1605.758 E(ANGL)=1304.386 | | E(DIHE)=2272.257 E(IMPR)=299.454 E(VDW )=632.499 E(ELEC)=-17311.041 | | E(HARM)=0.000 E(CDIH)=14.163 E(NCS )=0.000 E(NOE )=27.700 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.382 E(kin)=39.377 temperature=2.761 | | Etotal =52.277 grad(E)=0.265 E(BOND)=33.323 E(ANGL)=29.813 | | E(DIHE)=8.128 E(IMPR)=7.416 E(VDW )=18.111 E(ELEC)=26.719 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=2.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6301.123 E(kin)=4664.995 temperature=327.068 | | Etotal =-10966.118 grad(E)=27.594 E(BOND)=1625.372 E(ANGL)=1330.521 | | E(DIHE)=2281.141 E(IMPR)=312.789 E(VDW )=579.501 E(ELEC)=-17136.935 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=29.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.886 E(kin)=41.310 temperature=2.896 | | Etotal =182.556 grad(E)=0.407 E(BOND)=37.407 E(ANGL)=35.018 | | E(DIHE)=14.908 E(IMPR)=26.097 E(VDW )=61.435 E(ELEC)=169.858 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6538.364 E(kin)=4707.210 temperature=330.028 | | Etotal =-11245.574 grad(E)=26.799 E(BOND)=1550.351 E(ANGL)=1326.001 | | E(DIHE)=2283.221 E(IMPR)=282.970 E(VDW )=616.835 E(ELEC)=-17339.262 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=24.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6523.631 E(kin)=4637.202 temperature=325.120 | | Etotal =-11160.834 grad(E)=27.224 E(BOND)=1606.922 E(ANGL)=1322.890 | | E(DIHE)=2277.450 E(IMPR)=287.907 E(VDW )=663.283 E(ELEC)=-17359.057 | | E(HARM)=0.000 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=29.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.853 E(kin)=31.845 temperature=2.233 | | Etotal =35.360 grad(E)=0.331 E(BOND)=28.087 E(ANGL)=28.694 | | E(DIHE)=8.958 E(IMPR)=13.280 E(VDW )=36.170 E(ELEC)=34.767 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=2.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6356.750 E(kin)=4658.047 temperature=326.581 | | Etotal =-11014.797 grad(E)=27.501 E(BOND)=1620.759 E(ANGL)=1328.613 | | E(DIHE)=2280.218 E(IMPR)=306.568 E(VDW )=600.447 E(ELEC)=-17192.465 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=29.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.479 E(kin)=40.966 temperature=2.872 | | Etotal =180.046 grad(E)=0.421 E(BOND)=36.201 E(ANGL)=33.711 | | E(DIHE)=13.759 E(IMPR)=25.903 E(VDW )=66.887 E(ELEC)=176.612 | | E(HARM)=0.000 E(CDIH)=3.283 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.04530 0.02499 -0.00572 ang. mom. [amu A/ps] : 98596.13274 -30375.93329 32350.42538 kin. ener. [Kcal/mol] : 0.77454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-6777.984 E(kin)=4342.126 temperature=304.431 | | Etotal =-11120.110 grad(E)=26.945 E(BOND)=1521.501 E(ANGL)=1370.102 | | E(DIHE)=2283.221 E(IMPR)=393.183 E(VDW )=616.835 E(ELEC)=-17339.262 | | E(HARM)=0.000 E(CDIH)=9.948 E(NCS )=0.000 E(NOE )=24.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7198.311 E(kin)=4303.353 temperature=301.713 | | Etotal =-11501.664 grad(E)=26.562 E(BOND)=1517.530 E(ANGL)=1226.093 | | E(DIHE)=2267.577 E(IMPR)=285.591 E(VDW )=557.258 E(ELEC)=-17399.042 | | E(HARM)=0.000 E(CDIH)=14.417 E(NCS )=0.000 E(NOE )=28.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7046.134 E(kin)=4330.169 temperature=303.593 | | Etotal =-11376.303 grad(E)=27.025 E(BOND)=1560.584 E(ANGL)=1259.199 | | E(DIHE)=2271.697 E(IMPR)=306.238 E(VDW )=567.856 E(ELEC)=-17379.404 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.022 E(kin)=43.174 temperature=3.027 | | Etotal =113.241 grad(E)=0.338 E(BOND)=35.892 E(ANGL)=38.602 | | E(DIHE)=8.204 E(IMPR)=30.055 E(VDW )=26.200 E(ELEC)=50.806 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=3.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7280.287 E(kin)=4305.036 temperature=301.831 | | Etotal =-11585.323 grad(E)=26.939 E(BOND)=1509.794 E(ANGL)=1265.970 | | E(DIHE)=2277.119 E(IMPR)=269.898 E(VDW )=647.847 E(ELEC)=-17595.194 | | E(HARM)=0.000 E(CDIH)=13.076 E(NCS )=0.000 E(NOE )=26.167 | | 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)=-7212.966 E(kin)=4290.118 temperature=300.785 | | Etotal =-11503.084 grad(E)=26.784 E(BOND)=1542.380 E(ANGL)=1230.073 | | E(DIHE)=2277.317 E(IMPR)=289.027 E(VDW )=640.194 E(ELEC)=-17528.107 | | E(HARM)=0.000 E(CDIH)=14.904 E(NCS )=0.000 E(NOE )=31.127 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.199 E(kin)=28.581 temperature=2.004 | | Etotal =55.962 grad(E)=0.248 E(BOND)=25.383 E(ANGL)=23.396 | | E(DIHE)=8.877 E(IMPR)=10.443 E(VDW )=41.849 E(ELEC)=100.543 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=5.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7129.550 E(kin)=4310.143 temperature=302.189 | | Etotal =-11439.693 grad(E)=26.904 E(BOND)=1551.482 E(ANGL)=1244.636 | | E(DIHE)=2274.507 E(IMPR)=297.632 E(VDW )=604.025 E(ELEC)=-17453.756 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=28.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.729 E(kin)=41.731 temperature=2.926 | | Etotal =109.526 grad(E)=0.320 E(BOND)=32.390 E(ANGL)=35.083 | | E(DIHE)=8.997 E(IMPR)=24.088 E(VDW )=50.270 E(ELEC)=108.964 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=4.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7311.230 E(kin)=4263.745 temperature=298.936 | | Etotal =-11574.975 grad(E)=26.754 E(BOND)=1484.056 E(ANGL)=1204.246 | | E(DIHE)=2293.546 E(IMPR)=278.702 E(VDW )=699.516 E(ELEC)=-17589.052 | | E(HARM)=0.000 E(CDIH)=13.738 E(NCS )=0.000 E(NOE )=40.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7339.036 E(kin)=4281.129 temperature=300.155 | | Etotal =-11620.164 grad(E)=26.605 E(BOND)=1525.486 E(ANGL)=1217.191 | | E(DIHE)=2276.207 E(IMPR)=275.602 E(VDW )=683.144 E(ELEC)=-17645.074 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=31.234 | | 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)=15.410 E(kin)=26.282 temperature=1.843 | | Etotal =25.446 grad(E)=0.196 E(BOND)=26.399 E(ANGL)=24.067 | | E(DIHE)=4.719 E(IMPR)=12.037 E(VDW )=30.510 E(ELEC)=32.222 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7199.379 E(kin)=4300.472 temperature=301.511 | | Etotal =-11499.850 grad(E)=26.805 E(BOND)=1542.817 E(ANGL)=1235.488 | | E(DIHE)=2275.074 E(IMPR)=290.289 E(VDW )=630.398 E(ELEC)=-17517.528 | | E(HARM)=0.000 E(CDIH)=13.924 E(NCS )=0.000 E(NOE )=29.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.089 E(kin)=39.728 temperature=2.785 | | Etotal =124.302 grad(E)=0.318 E(BOND)=32.892 E(ANGL)=34.366 | | E(DIHE)=7.876 E(IMPR)=23.302 E(VDW )=58.190 E(ELEC)=128.045 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=4.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7322.420 E(kin)=4320.679 temperature=302.928 | | Etotal =-11643.099 grad(E)=26.612 E(BOND)=1525.474 E(ANGL)=1248.760 | | E(DIHE)=2287.003 E(IMPR)=299.028 E(VDW )=660.653 E(ELEC)=-17705.125 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=25.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7311.938 E(kin)=4281.994 temperature=300.216 | | Etotal =-11593.932 grad(E)=26.626 E(BOND)=1527.366 E(ANGL)=1243.336 | | E(DIHE)=2285.179 E(IMPR)=275.265 E(VDW )=679.035 E(ELEC)=-17645.414 | | E(HARM)=0.000 E(CDIH)=16.457 E(NCS )=0.000 E(NOE )=24.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.029 E(kin)=20.137 temperature=1.412 | | Etotal =23.418 grad(E)=0.123 E(BOND)=27.058 E(ANGL)=18.459 | | E(DIHE)=4.973 E(IMPR)=18.855 E(VDW )=15.495 E(ELEC)=29.647 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=5.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7227.518 E(kin)=4295.852 temperature=301.187 | | Etotal =-11523.371 grad(E)=26.760 E(BOND)=1538.954 E(ANGL)=1237.450 | | E(DIHE)=2277.600 E(IMPR)=286.533 E(VDW )=642.557 E(ELEC)=-17549.500 | | E(HARM)=0.000 E(CDIH)=14.557 E(NCS )=0.000 E(NOE )=28.478 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.930 E(kin)=36.730 temperature=2.575 | | Etotal =115.693 grad(E)=0.292 E(BOND)=32.237 E(ANGL)=31.344 | | E(DIHE)=8.477 E(IMPR)=23.204 E(VDW )=55.165 E(ELEC)=124.831 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=5.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.00140 0.03051 0.04906 ang. mom. [amu A/ps] :-127494.92098-144635.55895 -28340.91085 kin. ener. [Kcal/mol] : 0.95488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-7644.858 E(kin)=3883.361 temperature=272.267 | | Etotal =-11528.220 grad(E)=26.981 E(BOND)=1499.936 E(ANGL)=1292.030 | | E(DIHE)=2287.003 E(IMPR)=396.176 E(VDW )=660.653 E(ELEC)=-17705.125 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=25.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7987.946 E(kin)=3904.024 temperature=273.716 | | Etotal =-11891.970 grad(E)=26.529 E(BOND)=1489.653 E(ANGL)=1139.834 | | E(DIHE)=2286.677 E(IMPR)=275.691 E(VDW )=716.678 E(ELEC)=-17846.546 | | E(HARM)=0.000 E(CDIH)=12.997 E(NCS )=0.000 E(NOE )=33.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7871.383 E(kin)=3965.282 temperature=278.011 | | Etotal =-11836.664 grad(E)=26.228 E(BOND)=1493.393 E(ANGL)=1176.897 | | E(DIHE)=2289.075 E(IMPR)=280.096 E(VDW )=659.344 E(ELEC)=-17780.287 | | E(HARM)=0.000 E(CDIH)=13.952 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.712 E(kin)=37.942 temperature=2.660 | | Etotal =92.291 grad(E)=0.310 E(BOND)=25.855 E(ANGL)=39.189 | | E(DIHE)=5.001 E(IMPR)=26.436 E(VDW )=32.306 E(ELEC)=48.064 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=6.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8160.105 E(kin)=3918.997 temperature=274.765 | | Etotal =-12079.102 grad(E)=25.797 E(BOND)=1477.086 E(ANGL)=1126.718 | | E(DIHE)=2284.101 E(IMPR)=277.587 E(VDW )=749.876 E(ELEC)=-18033.712 | | E(HARM)=0.000 E(CDIH)=11.882 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)=-8099.078 E(kin)=3943.265 temperature=276.467 | | Etotal =-12042.343 grad(E)=25.881 E(BOND)=1476.083 E(ANGL)=1131.448 | | E(DIHE)=2288.670 E(IMPR)=263.318 E(VDW )=718.610 E(ELEC)=-17962.059 | | E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=27.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.532 E(kin)=33.235 temperature=2.330 | | Etotal =55.726 grad(E)=0.265 E(BOND)=26.911 E(ANGL)=17.944 | | E(DIHE)=4.758 E(IMPR)=9.777 E(VDW )=19.227 E(ELEC)=39.537 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=2.613 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7985.230 E(kin)=3954.273 temperature=277.239 | | Etotal =-11939.504 grad(E)=26.054 E(BOND)=1484.738 E(ANGL)=1154.172 | | E(DIHE)=2288.872 E(IMPR)=271.707 E(VDW )=688.977 E(ELEC)=-17871.173 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=29.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.218 E(kin)=37.327 temperature=2.617 | | Etotal =128.014 grad(E)=0.336 E(BOND)=27.771 E(ANGL)=38.017 | | E(DIHE)=4.885 E(IMPR)=21.624 E(VDW )=39.809 E(ELEC)=100.980 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8263.124 E(kin)=3933.009 temperature=275.748 | | Etotal =-12196.133 grad(E)=25.542 E(BOND)=1471.912 E(ANGL)=1124.944 | | E(DIHE)=2280.599 E(IMPR)=249.313 E(VDW )=808.613 E(ELEC)=-18179.472 | | E(HARM)=0.000 E(CDIH)=16.025 E(NCS )=0.000 E(NOE )=31.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8201.698 E(kin)=3935.083 temperature=275.893 | | Etotal =-12136.782 grad(E)=25.698 E(BOND)=1468.642 E(ANGL)=1143.401 | | E(DIHE)=2290.566 E(IMPR)=257.643 E(VDW )=800.055 E(ELEC)=-18136.798 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=29.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.821 E(kin)=22.416 temperature=1.572 | | Etotal =44.406 grad(E)=0.243 E(BOND)=19.897 E(ANGL)=19.040 | | E(DIHE)=5.731 E(IMPR)=11.421 E(VDW )=16.823 E(ELEC)=34.578 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=2.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8057.386 E(kin)=3947.877 temperature=276.790 | | Etotal =-12005.263 grad(E)=25.936 E(BOND)=1479.372 E(ANGL)=1150.582 | | E(DIHE)=2289.437 E(IMPR)=267.019 E(VDW )=726.003 E(ELEC)=-17959.715 | | E(HARM)=0.000 E(CDIH)=12.808 E(NCS )=0.000 E(NOE )=29.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.109 E(kin)=34.325 temperature=2.407 | | Etotal =142.235 grad(E)=0.351 E(BOND)=26.527 E(ANGL)=33.319 | | E(DIHE)=5.244 E(IMPR)=19.979 E(VDW )=62.392 E(ELEC)=151.248 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8265.990 E(kin)=3937.851 temperature=276.087 | | Etotal =-12203.841 grad(E)=25.437 E(BOND)=1455.774 E(ANGL)=1157.539 | | E(DIHE)=2274.034 E(IMPR)=255.201 E(VDW )=791.326 E(ELEC)=-18184.531 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=35.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8269.660 E(kin)=3922.385 temperature=275.003 | | Etotal =-12192.045 grad(E)=25.581 E(BOND)=1464.280 E(ANGL)=1132.463 | | E(DIHE)=2270.590 E(IMPR)=266.342 E(VDW )=808.072 E(ELEC)=-18176.289 | | E(HARM)=0.000 E(CDIH)=13.875 E(NCS )=0.000 E(NOE )=28.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.599 E(kin)=20.903 temperature=1.466 | | Etotal =22.681 grad(E)=0.206 E(BOND)=17.290 E(ANGL)=15.800 | | E(DIHE)=6.723 E(IMPR)=9.403 E(VDW )=14.387 E(ELEC)=25.409 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=3.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8110.455 E(kin)=3941.504 temperature=276.343 | | Etotal =-12051.959 grad(E)=25.847 E(BOND)=1475.599 E(ANGL)=1146.052 | | E(DIHE)=2284.725 E(IMPR)=266.850 E(VDW )=746.520 E(ELEC)=-18013.858 | | E(HARM)=0.000 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=29.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.268 E(kin)=33.387 temperature=2.341 | | Etotal =147.794 grad(E)=0.356 E(BOND)=25.401 E(ANGL)=30.929 | | E(DIHE)=9.926 E(IMPR)=17.932 E(VDW )=65.070 E(ELEC)=161.595 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=4.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.02493 0.00217 -0.02652 ang. mom. [amu A/ps] :-102570.32847 -98593.55582 134864.79056 kin. ener. [Kcal/mol] : 0.38003 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-8556.153 E(kin)=3548.578 temperature=248.795 | | Etotal =-12104.731 grad(E)=25.987 E(BOND)=1431.567 E(ANGL)=1199.113 | | E(DIHE)=2274.034 E(IMPR)=336.944 E(VDW )=791.326 E(ELEC)=-18184.531 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=35.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8969.789 E(kin)=3591.907 temperature=251.833 | | Etotal =-12561.696 grad(E)=24.856 E(BOND)=1376.499 E(ANGL)=1058.433 | | E(DIHE)=2264.307 E(IMPR)=248.593 E(VDW )=841.883 E(ELEC)=-18393.254 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=29.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8836.954 E(kin)=3616.769 temperature=253.576 | | Etotal =-12453.723 grad(E)=25.074 E(BOND)=1402.018 E(ANGL)=1078.400 | | E(DIHE)=2270.295 E(IMPR)=267.444 E(VDW )=765.456 E(ELEC)=-18278.955 | | E(HARM)=0.000 E(CDIH)=12.127 E(NCS )=0.000 E(NOE )=29.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.970 E(kin)=43.273 temperature=3.034 | | Etotal =117.398 grad(E)=0.260 E(BOND)=23.090 E(ANGL)=36.551 | | E(DIHE)=5.472 E(IMPR)=13.124 E(VDW )=32.332 E(ELEC)=86.404 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=2.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9045.645 E(kin)=3589.079 temperature=251.635 | | Etotal =-12634.724 grad(E)=24.760 E(BOND)=1389.169 E(ANGL)=1016.216 | | E(DIHE)=2278.147 E(IMPR)=233.533 E(VDW )=806.052 E(ELEC)=-18404.603 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=30.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9016.565 E(kin)=3575.066 temperature=250.652 | | Etotal =-12591.631 grad(E)=24.780 E(BOND)=1385.231 E(ANGL)=1052.002 | | E(DIHE)=2276.363 E(IMPR)=247.436 E(VDW )=850.734 E(ELEC)=-18444.677 | | E(HARM)=0.000 E(CDIH)=10.113 E(NCS )=0.000 E(NOE )=31.166 | | 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)=27.399 E(kin)=27.911 temperature=1.957 | | Etotal =34.969 grad(E)=0.127 E(BOND)=22.223 E(ANGL)=18.303 | | E(DIHE)=7.260 E(IMPR)=8.014 E(VDW )=24.134 E(ELEC)=24.646 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=3.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8926.760 E(kin)=3595.917 temperature=252.114 | | Etotal =-12522.677 grad(E)=24.927 E(BOND)=1393.625 E(ANGL)=1065.201 | | E(DIHE)=2273.329 E(IMPR)=257.440 E(VDW )=808.095 E(ELEC)=-18361.816 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=30.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.604 E(kin)=41.959 temperature=2.942 | | Etotal =110.712 grad(E)=0.252 E(BOND)=24.165 E(ANGL)=31.776 | | E(DIHE)=7.109 E(IMPR)=14.775 E(VDW )=51.303 E(ELEC)=104.415 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9079.448 E(kin)=3557.803 temperature=249.442 | | Etotal =-12637.251 grad(E)=25.053 E(BOND)=1406.397 E(ANGL)=1027.713 | | E(DIHE)=2277.631 E(IMPR)=239.828 E(VDW )=829.319 E(ELEC)=-18473.984 | | E(HARM)=0.000 E(CDIH)=13.858 E(NCS )=0.000 E(NOE )=41.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9074.347 E(kin)=3570.323 temperature=250.319 | | Etotal =-12644.670 grad(E)=24.705 E(BOND)=1381.282 E(ANGL)=1040.882 | | E(DIHE)=2277.064 E(IMPR)=244.606 E(VDW )=813.306 E(ELEC)=-18442.490 | | E(HARM)=0.000 E(CDIH)=11.397 E(NCS )=0.000 E(NOE )=29.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.665 E(kin)=26.877 temperature=1.884 | | Etotal =27.922 grad(E)=0.247 E(BOND)=20.359 E(ANGL)=18.944 | | E(DIHE)=6.753 E(IMPR)=8.962 E(VDW )=26.383 E(ELEC)=27.849 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=5.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8975.956 E(kin)=3587.386 temperature=251.516 | | Etotal =-12563.341 grad(E)=24.853 E(BOND)=1389.510 E(ANGL)=1057.095 | | E(DIHE)=2274.574 E(IMPR)=253.162 E(VDW )=809.832 E(ELEC)=-18388.707 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=29.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.693 E(kin)=39.498 temperature=2.769 | | Etotal =108.345 grad(E)=0.272 E(BOND)=23.692 E(ANGL)=30.400 | | E(DIHE)=7.210 E(IMPR)=14.454 E(VDW )=44.640 E(ELEC)=94.727 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=3.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9053.729 E(kin)=3566.056 temperature=250.020 | | Etotal =-12619.785 grad(E)=24.934 E(BOND)=1401.393 E(ANGL)=1073.447 | | E(DIHE)=2270.892 E(IMPR)=258.076 E(VDW )=830.929 E(ELEC)=-18488.207 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=23.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9070.922 E(kin)=3562.134 temperature=249.745 | | Etotal =-12633.056 grad(E)=24.748 E(BOND)=1379.365 E(ANGL)=1048.943 | | E(DIHE)=2282.028 E(IMPR)=253.440 E(VDW )=779.404 E(ELEC)=-18413.587 | | E(HARM)=0.000 E(CDIH)=11.747 E(NCS )=0.000 E(NOE )=25.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.636 E(kin)=25.558 temperature=1.792 | | Etotal =27.831 grad(E)=0.248 E(BOND)=21.555 E(ANGL)=24.376 | | E(DIHE)=6.999 E(IMPR)=8.554 E(VDW )=33.498 E(ELEC)=34.021 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=6.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8999.697 E(kin)=3581.073 temperature=251.073 | | Etotal =-12580.770 grad(E)=24.827 E(BOND)=1386.974 E(ANGL)=1055.057 | | E(DIHE)=2276.437 E(IMPR)=253.232 E(VDW )=802.225 E(ELEC)=-18394.927 | | E(HARM)=0.000 E(CDIH)=11.346 E(NCS )=0.000 E(NOE )=28.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.428 E(kin)=38.117 temperature=2.672 | | Etotal =99.543 grad(E)=0.270 E(BOND)=23.589 E(ANGL)=29.226 | | E(DIHE)=7.852 E(IMPR)=13.229 E(VDW )=44.143 E(ELEC)=84.470 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=5.068 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.02258 -0.01095 -0.00532 ang. mom. [amu A/ps] : -57037.70567 57823.41995 -31471.75171 kin. ener. [Kcal/mol] : 0.18813 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-9309.118 E(kin)=3211.847 temperature=225.186 | | Etotal =-12520.965 grad(E)=25.796 E(BOND)=1381.164 E(ANGL)=1113.153 | | E(DIHE)=2270.892 E(IMPR)=337.420 E(VDW )=830.929 E(ELEC)=-18488.207 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=23.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9786.385 E(kin)=3192.092 temperature=223.801 | | Etotal =-12978.478 grad(E)=24.144 E(BOND)=1297.428 E(ANGL)=975.468 | | E(DIHE)=2280.587 E(IMPR)=242.630 E(VDW )=808.138 E(ELEC)=-18632.715 | | E(HARM)=0.000 E(CDIH)=14.860 E(NCS )=0.000 E(NOE )=35.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9616.181 E(kin)=3265.771 temperature=228.967 | | Etotal =-12881.952 grad(E)=24.480 E(BOND)=1327.348 E(ANGL)=991.937 | | E(DIHE)=2273.934 E(IMPR)=256.990 E(VDW )=779.514 E(ELEC)=-18550.883 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=27.978 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.815 E(kin)=41.896 temperature=2.937 | | Etotal =123.272 grad(E)=0.324 E(BOND)=26.230 E(ANGL)=41.137 | | E(DIHE)=3.508 E(IMPR)=13.619 E(VDW )=22.904 E(ELEC)=61.775 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=4.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9873.404 E(kin)=3220.486 temperature=225.792 | | Etotal =-13093.891 grad(E)=23.825 E(BOND)=1325.069 E(ANGL)=979.186 | | E(DIHE)=2266.230 E(IMPR)=222.157 E(VDW )=861.815 E(ELEC)=-18783.390 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=26.435 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9825.365 E(kin)=3220.567 temperature=225.798 | | Etotal =-13045.932 grad(E)=24.122 E(BOND)=1314.996 E(ANGL)=973.789 | | E(DIHE)=2282.121 E(IMPR)=235.674 E(VDW )=835.939 E(ELEC)=-18723.621 | | E(HARM)=0.000 E(CDIH)=9.069 E(NCS )=0.000 E(NOE )=26.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.059 E(kin)=22.235 temperature=1.559 | | Etotal =33.995 grad(E)=0.201 E(BOND)=28.439 E(ANGL)=16.286 | | E(DIHE)=8.290 E(IMPR)=8.977 E(VDW )=26.803 E(ELEC)=52.137 | | E(HARM)=0.000 E(CDIH)=2.243 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 100 steps ----------------------------- | E(kin)+E(total)=-9720.773 E(kin)=3243.169 temperature=227.382 | | Etotal =-12963.942 grad(E)=24.301 E(BOND)=1321.172 E(ANGL)=982.863 | | E(DIHE)=2278.027 E(IMPR)=246.332 E(VDW )=807.727 E(ELEC)=-18637.252 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=27.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.093 E(kin)=40.444 temperature=2.836 | | Etotal =122.058 grad(E)=0.323 E(BOND)=28.045 E(ANGL)=32.575 | | E(DIHE)=7.568 E(IMPR)=15.704 E(VDW )=37.649 E(ELEC)=103.570 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=3.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9895.687 E(kin)=3238.672 temperature=227.067 | | Etotal =-13134.359 grad(E)=23.713 E(BOND)=1286.959 E(ANGL)=929.844 | | E(DIHE)=2263.446 E(IMPR)=251.401 E(VDW )=882.670 E(ELEC)=-18790.490 | | E(HARM)=0.000 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=29.842 | | 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)=-9900.990 E(kin)=3211.719 temperature=225.177 | | Etotal =-13112.709 grad(E)=24.009 E(BOND)=1315.577 E(ANGL)=955.668 | | E(DIHE)=2265.792 E(IMPR)=235.019 E(VDW )=914.861 E(ELEC)=-18839.530 | | E(HARM)=0.000 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=30.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.848 E(kin)=25.591 temperature=1.794 | | Etotal =26.995 grad(E)=0.262 E(BOND)=17.463 E(ANGL)=21.221 | | E(DIHE)=6.263 E(IMPR)=11.468 E(VDW )=22.695 E(ELEC)=26.254 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=2.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9780.845 E(kin)=3232.685 temperature=226.647 | | Etotal =-13013.531 grad(E)=24.204 E(BOND)=1319.307 E(ANGL)=973.798 | | E(DIHE)=2273.949 E(IMPR)=242.561 E(VDW )=843.438 E(ELEC)=-18704.678 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=28.267 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.363 E(kin)=39.097 temperature=2.741 | | Etotal =122.854 grad(E)=0.334 E(BOND)=25.159 E(ANGL)=31.967 | | E(DIHE)=9.194 E(IMPR)=15.385 E(VDW )=60.558 E(ELEC)=128.349 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9924.544 E(kin)=3193.467 temperature=223.898 | | Etotal =-13118.011 grad(E)=23.890 E(BOND)=1333.030 E(ANGL)=942.520 | | E(DIHE)=2259.645 E(IMPR)=252.672 E(VDW )=905.851 E(ELEC)=-18857.426 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=34.893 | | 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)=-9922.885 E(kin)=3212.567 temperature=225.237 | | Etotal =-13135.452 grad(E)=23.982 E(BOND)=1305.770 E(ANGL)=944.369 | | E(DIHE)=2265.929 E(IMPR)=246.655 E(VDW )=855.737 E(ELEC)=-18797.449 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=32.303 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.561 E(kin)=25.870 temperature=1.814 | | Etotal =27.866 grad(E)=0.226 E(BOND)=25.011 E(ANGL)=19.282 | | E(DIHE)=4.269 E(IMPR)=10.036 E(VDW )=24.583 E(ELEC)=33.967 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=4.102 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9816.355 E(kin)=3227.656 temperature=226.295 | | Etotal =-13044.011 grad(E)=24.148 E(BOND)=1315.923 E(ANGL)=966.441 | | E(DIHE)=2271.944 E(IMPR)=243.584 E(VDW )=846.513 E(ELEC)=-18727.871 | | E(HARM)=0.000 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=29.276 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.499 E(kin)=37.278 temperature=2.614 | | Etotal =119.587 grad(E)=0.325 E(BOND)=25.797 E(ANGL)=31.964 | | E(DIHE)=8.945 E(IMPR)=14.347 E(VDW )=54.128 E(ELEC)=119.404 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=4.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.00496 -0.00045 0.00605 ang. mom. [amu A/ps] : -71375.43398 37987.55337 62638.94018 kin. ener. [Kcal/mol] : 0.01755 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-10256.389 E(kin)=2830.636 temperature=198.459 | | Etotal =-13087.025 grad(E)=24.047 E(BOND)=1311.620 E(ANGL)=978.341 | | E(DIHE)=2259.645 E(IMPR)=269.247 E(VDW )=905.851 E(ELEC)=-18857.426 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=34.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10571.849 E(kin)=2869.657 temperature=201.195 | | Etotal =-13441.506 grad(E)=22.518 E(BOND)=1212.539 E(ANGL)=879.807 | | E(DIHE)=2266.643 E(IMPR)=216.445 E(VDW )=894.725 E(ELEC)=-18960.660 | | E(HARM)=0.000 E(CDIH)=15.796 E(NCS )=0.000 E(NOE )=33.199 | | 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)=-10466.248 E(kin)=2890.836 temperature=202.680 | | Etotal =-13357.083 grad(E)=22.925 E(BOND)=1244.803 E(ANGL)=904.921 | | E(DIHE)=2267.237 E(IMPR)=224.063 E(VDW )=897.767 E(ELEC)=-18941.613 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=32.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.427 E(kin)=30.461 temperature=2.136 | | Etotal =85.496 grad(E)=0.262 E(BOND)=21.562 E(ANGL)=30.634 | | E(DIHE)=4.491 E(IMPR)=10.230 E(VDW )=12.054 E(ELEC)=50.900 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=3.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10710.086 E(kin)=2863.547 temperature=200.767 | | Etotal =-13573.633 grad(E)=22.425 E(BOND)=1194.198 E(ANGL)=880.110 | | E(DIHE)=2259.586 E(IMPR)=225.638 E(VDW )=911.282 E(ELEC)=-19079.107 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=26.583 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10634.301 E(kin)=2869.608 temperature=201.192 | | Etotal =-13503.909 grad(E)=22.585 E(BOND)=1217.785 E(ANGL)=881.579 | | E(DIHE)=2272.455 E(IMPR)=215.613 E(VDW )=898.653 E(ELEC)=-19033.182 | | E(HARM)=0.000 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=32.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.419 E(kin)=17.271 temperature=1.211 | | Etotal =47.583 grad(E)=0.264 E(BOND)=21.299 E(ANGL)=14.493 | | E(DIHE)=5.099 E(IMPR)=6.650 E(VDW )=10.406 E(ELEC)=38.696 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.436 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10550.274 E(kin)=2880.222 temperature=201.936 | | Etotal =-13430.496 grad(E)=22.755 E(BOND)=1231.294 E(ANGL)=893.250 | | E(DIHE)=2269.846 E(IMPR)=219.838 E(VDW )=898.210 E(ELEC)=-18987.398 | | E(HARM)=0.000 E(CDIH)=12.088 E(NCS )=0.000 E(NOE )=32.376 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.813 E(kin)=26.939 temperature=1.889 | | Etotal =100.878 grad(E)=0.313 E(BOND)=25.333 E(ANGL)=26.654 | | E(DIHE)=5.467 E(IMPR)=9.607 E(VDW )=11.269 E(ELEC)=64.345 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=3.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10792.533 E(kin)=2867.843 temperature=201.068 | | Etotal =-13660.376 grad(E)=22.637 E(BOND)=1156.393 E(ANGL)=860.886 | | E(DIHE)=2275.496 E(IMPR)=226.298 E(VDW )=982.736 E(ELEC)=-19203.494 | | E(HARM)=0.000 E(CDIH)=7.430 E(NCS )=0.000 E(NOE )=33.879 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10747.012 E(kin)=2863.754 temperature=200.781 | | Etotal =-13610.766 grad(E)=22.357 E(BOND)=1210.952 E(ANGL)=866.844 | | E(DIHE)=2270.493 E(IMPR)=215.844 E(VDW )=965.260 E(ELEC)=-19175.178 | | E(HARM)=0.000 E(CDIH)=10.773 E(NCS )=0.000 E(NOE )=24.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.286 E(kin)=28.221 temperature=1.979 | | Etotal =38.747 grad(E)=0.300 E(BOND)=20.753 E(ANGL)=17.932 | | E(DIHE)=6.018 E(IMPR)=5.789 E(VDW )=20.437 E(ELEC)=40.518 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10615.853 E(kin)=2874.732 temperature=201.551 | | Etotal =-13490.586 grad(E)=22.622 E(BOND)=1224.513 E(ANGL)=884.448 | | E(DIHE)=2270.062 E(IMPR)=218.507 E(VDW )=920.560 E(ELEC)=-19049.991 | | E(HARM)=0.000 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=29.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.252 E(kin)=28.453 temperature=1.995 | | Etotal =120.442 grad(E)=0.361 E(BOND)=25.756 E(ANGL)=27.125 | | E(DIHE)=5.665 E(IMPR)=8.732 E(VDW )=34.970 E(ELEC)=105.562 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10810.574 E(kin)=2835.421 temperature=198.795 | | Etotal =-13645.995 grad(E)=22.409 E(BOND)=1166.103 E(ANGL)=902.219 | | E(DIHE)=2279.085 E(IMPR)=215.949 E(VDW )=919.777 E(ELEC)=-19166.123 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=23.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10811.401 E(kin)=2853.554 temperature=200.066 | | Etotal =-13664.954 grad(E)=22.269 E(BOND)=1196.205 E(ANGL)=865.925 | | E(DIHE)=2276.373 E(IMPR)=207.052 E(VDW )=934.476 E(ELEC)=-19181.150 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=26.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.005 E(kin)=24.094 temperature=1.689 | | Etotal =25.142 grad(E)=0.242 E(BOND)=19.182 E(ANGL)=17.720 | | E(DIHE)=4.247 E(IMPR)=9.172 E(VDW )=14.904 E(ELEC)=11.426 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10664.740 E(kin)=2869.438 temperature=201.180 | | Etotal =-13534.178 grad(E)=22.534 E(BOND)=1217.436 E(ANGL)=879.817 | | E(DIHE)=2271.639 E(IMPR)=215.643 E(VDW )=924.039 E(ELEC)=-19082.781 | | E(HARM)=0.000 E(CDIH)=11.184 E(NCS )=0.000 E(NOE )=28.845 | | 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)=143.238 E(kin)=28.921 temperature=2.028 | | Etotal =129.377 grad(E)=0.369 E(BOND)=27.199 E(ANGL)=26.357 | | E(DIHE)=6.004 E(IMPR)=10.140 E(VDW )=31.765 E(ELEC)=107.776 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=5.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.01453 0.00376 0.00618 ang. mom. [amu A/ps] : 136180.46479 86946.75513 -94705.92319 kin. ener. [Kcal/mol] : 0.07537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-11172.725 E(kin)=2450.193 temperature=171.786 | | Etotal =-13622.919 grad(E)=22.480 E(BOND)=1148.661 E(ANGL)=935.804 | | E(DIHE)=2279.085 E(IMPR)=222.882 E(VDW )=919.777 E(ELEC)=-19166.123 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=23.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11485.490 E(kin)=2501.637 temperature=175.393 | | Etotal =-13987.128 grad(E)=21.729 E(BOND)=1145.705 E(ANGL)=804.861 | | E(DIHE)=2258.857 E(IMPR)=204.282 E(VDW )=995.960 E(ELEC)=-19442.620 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=33.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11362.185 E(kin)=2535.684 temperature=177.780 | | Etotal =-13897.869 grad(E)=21.491 E(BOND)=1150.007 E(ANGL)=813.265 | | E(DIHE)=2271.220 E(IMPR)=203.726 E(VDW )=967.459 E(ELEC)=-19341.350 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=26.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.415 E(kin)=31.243 temperature=2.190 | | Etotal =100.926 grad(E)=0.384 E(BOND)=21.378 E(ANGL)=34.703 | | E(DIHE)=7.214 E(IMPR)=7.348 E(VDW )=30.238 E(ELEC)=87.311 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11564.956 E(kin)=2502.906 temperature=175.482 | | Etotal =-14067.862 grad(E)=20.944 E(BOND)=1124.957 E(ANGL)=781.567 | | E(DIHE)=2263.446 E(IMPR)=199.361 E(VDW )=1089.622 E(ELEC)=-19558.901 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=21.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11537.941 E(kin)=2505.181 temperature=175.641 | | Etotal =-14043.122 grad(E)=21.114 E(BOND)=1148.458 E(ANGL)=796.625 | | E(DIHE)=2264.640 E(IMPR)=202.069 E(VDW )=1057.483 E(ELEC)=-19547.281 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=24.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.675 E(kin)=30.244 temperature=2.120 | | Etotal =33.506 grad(E)=0.437 E(BOND)=19.801 E(ANGL)=20.108 | | E(DIHE)=2.729 E(IMPR)=7.703 E(VDW )=44.494 E(ELEC)=63.284 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=4.351 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11450.063 E(kin)=2520.432 temperature=176.710 | | Etotal =-13970.495 grad(E)=21.302 E(BOND)=1149.233 E(ANGL)=804.945 | | E(DIHE)=2267.930 E(IMPR)=202.898 E(VDW )=1012.471 E(ELEC)=-19444.316 | | E(HARM)=0.000 E(CDIH)=10.586 E(NCS )=0.000 E(NOE )=25.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.290 E(kin)=34.322 temperature=2.406 | | Etotal =104.542 grad(E)=0.453 E(BOND)=20.619 E(ANGL)=29.556 | | E(DIHE)=6.369 E(IMPR)=7.573 E(VDW )=58.933 E(ELEC)=128.125 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11604.345 E(kin)=2522.965 temperature=176.888 | | Etotal =-14127.310 grad(E)=20.535 E(BOND)=1102.849 E(ANGL)=762.525 | | E(DIHE)=2264.045 E(IMPR)=202.910 E(VDW )=1047.985 E(ELEC)=-19551.513 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=32.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11580.275 E(kin)=2500.798 temperature=175.334 | | Etotal =-14081.073 grad(E)=21.041 E(BOND)=1146.236 E(ANGL)=793.565 | | E(DIHE)=2264.200 E(IMPR)=199.505 E(VDW )=1095.457 E(ELEC)=-19619.221 | | E(HARM)=0.000 E(CDIH)=10.937 E(NCS )=0.000 E(NOE )=28.249 | | 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)=17.173 E(kin)=21.275 temperature=1.492 | | Etotal =29.032 grad(E)=0.362 E(BOND)=16.235 E(ANGL)=18.770 | | E(DIHE)=3.327 E(IMPR)=4.531 E(VDW )=26.711 E(ELEC)=30.748 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11493.467 E(kin)=2513.888 temperature=176.252 | | Etotal =-14007.355 grad(E)=21.215 E(BOND)=1148.234 E(ANGL)=801.151 | | E(DIHE)=2266.687 E(IMPR)=201.767 E(VDW )=1040.133 E(ELEC)=-19502.617 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=26.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.867 E(kin)=31.967 temperature=2.241 | | Etotal =101.411 grad(E)=0.442 E(BOND)=19.321 E(ANGL)=26.992 | | E(DIHE)=5.816 E(IMPR)=6.902 E(VDW )=63.903 E(ELEC)=134.378 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=4.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11593.925 E(kin)=2508.159 temperature=175.850 | | Etotal =-14102.084 grad(E)=20.787 E(BOND)=1100.717 E(ANGL)=810.832 | | E(DIHE)=2263.285 E(IMPR)=197.998 E(VDW )=1018.335 E(ELEC)=-19532.921 | | E(HARM)=0.000 E(CDIH)=9.365 E(NCS )=0.000 E(NOE )=30.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11584.828 E(kin)=2494.628 temperature=174.901 | | Etotal =-14079.456 grad(E)=21.040 E(BOND)=1142.081 E(ANGL)=795.497 | | E(DIHE)=2265.411 E(IMPR)=197.677 E(VDW )=1011.858 E(ELEC)=-19534.044 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=30.108 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.273 E(kin)=19.818 temperature=1.389 | | Etotal =20.975 grad(E)=0.280 E(BOND)=18.013 E(ANGL)=20.016 | | E(DIHE)=4.548 E(IMPR)=6.721 E(VDW )=17.802 E(ELEC)=17.427 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=1.910 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11516.307 E(kin)=2509.073 temperature=175.914 | | Etotal =-14025.380 grad(E)=21.171 E(BOND)=1146.696 E(ANGL)=799.738 | | E(DIHE)=2266.368 E(IMPR)=200.744 E(VDW )=1033.064 E(ELEC)=-19510.474 | | E(HARM)=0.000 E(CDIH)=11.016 E(NCS )=0.000 E(NOE )=27.468 | | 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)=107.156 E(kin)=30.564 temperature=2.143 | | Etotal =93.797 grad(E)=0.414 E(BOND)=19.188 E(ANGL)=25.546 | | E(DIHE)=5.554 E(IMPR)=7.082 E(VDW )=57.374 E(ELEC)=117.491 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.01280 -0.01256 0.01263 ang. mom. [amu A/ps] : -56667.00921 70284.48204-127105.61578 kin. ener. [Kcal/mol] : 0.13757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-11915.622 E(kin)=2154.020 temperature=151.021 | | Etotal =-14069.642 grad(E)=20.959 E(BOND)=1091.973 E(ANGL)=843.911 | | E(DIHE)=2263.285 E(IMPR)=206.105 E(VDW )=1018.335 E(ELEC)=-19532.921 | | E(HARM)=0.000 E(CDIH)=9.365 E(NCS )=0.000 E(NOE )=30.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12285.879 E(kin)=2168.785 temperature=152.056 | | Etotal =-14454.664 grad(E)=19.904 E(BOND)=1048.668 E(ANGL)=727.345 | | E(DIHE)=2252.494 E(IMPR)=189.360 E(VDW )=1059.291 E(ELEC)=-19775.930 | | E(HARM)=0.000 E(CDIH)=9.694 E(NCS )=0.000 E(NOE )=34.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12148.431 E(kin)=2185.215 temperature=153.208 | | Etotal =-14333.646 grad(E)=19.993 E(BOND)=1077.910 E(ANGL)=741.275 | | E(DIHE)=2265.180 E(IMPR)=189.295 E(VDW )=1002.233 E(ELEC)=-19645.440 | | E(HARM)=0.000 E(CDIH)=9.919 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 50 steps ----------------------- | E(kin)+E(total)=112.624 E(kin)=26.650 temperature=1.868 | | Etotal =94.888 grad(E)=0.340 E(BOND)=13.580 E(ANGL)=29.913 | | E(DIHE)=4.445 E(IMPR)=6.991 E(VDW )=36.077 E(ELEC)=83.032 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=4.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12364.139 E(kin)=2169.598 temperature=152.113 | | Etotal =-14533.737 grad(E)=19.306 E(BOND)=1034.583 E(ANGL)=694.710 | | E(DIHE)=2268.414 E(IMPR)=180.878 E(VDW )=1112.852 E(ELEC)=-19859.244 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=23.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12330.859 E(kin)=2148.392 temperature=150.626 | | Etotal =-14479.250 grad(E)=19.598 E(BOND)=1059.866 E(ANGL)=713.020 | | E(DIHE)=2259.781 E(IMPR)=181.853 E(VDW )=1106.738 E(ELEC)=-19841.325 | | E(HARM)=0.000 E(CDIH)=11.377 E(NCS )=0.000 E(NOE )=29.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.220 E(kin)=19.352 temperature=1.357 | | Etotal =27.674 grad(E)=0.177 E(BOND)=15.410 E(ANGL)=12.555 | | E(DIHE)=3.664 E(IMPR)=4.349 E(VDW )=19.013 E(ELEC)=26.548 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12239.645 E(kin)=2166.803 temperature=151.917 | | Etotal =-14406.448 grad(E)=19.796 E(BOND)=1068.888 E(ANGL)=727.147 | | E(DIHE)=2262.481 E(IMPR)=185.574 E(VDW )=1054.485 E(ELEC)=-19743.382 | | E(HARM)=0.000 E(CDIH)=10.648 E(NCS )=0.000 E(NOE )=27.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.013 E(kin)=29.688 temperature=2.081 | | Etotal =100.920 grad(E)=0.335 E(BOND)=17.098 E(ANGL)=26.941 | | E(DIHE)=4.886 E(IMPR)=6.909 E(VDW )=59.681 E(ELEC)=115.725 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=4.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12392.311 E(kin)=2158.451 temperature=151.331 | | Etotal =-14550.761 grad(E)=19.103 E(BOND)=1017.140 E(ANGL)=708.431 | | E(DIHE)=2257.216 E(IMPR)=184.205 E(VDW )=1125.883 E(ELEC)=-19882.241 | | E(HARM)=0.000 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=29.393 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12387.749 E(kin)=2142.464 temperature=150.211 | | Etotal =-14530.213 grad(E)=19.470 E(BOND)=1056.533 E(ANGL)=702.684 | | E(DIHE)=2266.033 E(IMPR)=182.842 E(VDW )=1130.919 E(ELEC)=-19903.299 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=24.616 | | 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)=7.516 E(kin)=17.497 temperature=1.227 | | Etotal =17.281 grad(E)=0.239 E(BOND)=17.809 E(ANGL)=12.500 | | E(DIHE)=4.440 E(IMPR)=7.100 E(VDW )=13.088 E(ELEC)=19.488 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=2.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12289.013 E(kin)=2158.690 temperature=151.348 | | Etotal =-14447.703 grad(E)=19.687 E(BOND)=1064.770 E(ANGL)=718.993 | | E(DIHE)=2263.665 E(IMPR)=184.663 E(VDW )=1079.963 E(ELEC)=-19796.688 | | E(HARM)=0.000 E(CDIH)=10.251 E(NCS )=0.000 E(NOE )=26.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.729 E(kin)=28.658 temperature=2.009 | | Etotal =101.456 grad(E)=0.343 E(BOND)=18.290 E(ANGL)=25.864 | | E(DIHE)=5.029 E(IMPR)=7.091 E(VDW )=61.073 E(ELEC)=121.399 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=4.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12365.389 E(kin)=2141.360 temperature=150.133 | | Etotal =-14506.749 grad(E)=19.456 E(BOND)=1035.554 E(ANGL)=726.017 | | E(DIHE)=2274.727 E(IMPR)=184.625 E(VDW )=1108.385 E(ELEC)=-19870.125 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=24.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12389.728 E(kin)=2136.075 temperature=149.763 | | Etotal =-14525.803 grad(E)=19.452 E(BOND)=1050.013 E(ANGL)=703.659 | | E(DIHE)=2263.021 E(IMPR)=180.057 E(VDW )=1092.577 E(ELEC)=-19853.765 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=26.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.001 E(kin)=17.843 temperature=1.251 | | Etotal =22.676 grad(E)=0.173 E(BOND)=18.417 E(ANGL)=13.712 | | E(DIHE)=5.610 E(IMPR)=4.417 E(VDW )=17.168 E(ELEC)=16.745 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=3.087 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12314.192 E(kin)=2153.037 temperature=150.952 | | Etotal =-14467.228 grad(E)=19.628 E(BOND)=1061.081 E(ANGL)=715.160 | | E(DIHE)=2263.504 E(IMPR)=183.512 E(VDW )=1083.117 E(ELEC)=-19810.957 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=26.624 | | 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 200 steps ----------------------- | E(kin)+E(total)=114.270 E(kin)=28.133 temperature=1.972 | | Etotal =94.828 grad(E)=0.326 E(BOND)=19.404 E(ANGL)=24.347 | | E(DIHE)=5.188 E(IMPR)=6.824 E(VDW )=53.860 E(ELEC)=108.325 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : 0.01776 0.00385 0.00870 ang. mom. [amu A/ps] : 142358.01978 68630.83344 -76613.34098 kin. ener. [Kcal/mol] : 0.11611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-12662.787 E(kin)=1809.513 temperature=126.867 | | Etotal =-14472.300 grad(E)=19.669 E(BOND)=1035.554 E(ANGL)=755.172 | | E(DIHE)=2274.727 E(IMPR)=189.920 E(VDW )=1108.385 E(ELEC)=-19870.125 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=24.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13095.789 E(kin)=1801.284 temperature=126.290 | | Etotal =-14897.074 grad(E)=18.214 E(BOND)=947.920 E(ANGL)=654.217 | | E(DIHE)=2256.981 E(IMPR)=180.437 E(VDW )=1082.741 E(ELEC)=-20056.274 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=28.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12936.120 E(kin)=1835.546 temperature=128.692 | | Etotal =-14771.666 grad(E)=18.461 E(BOND)=985.750 E(ANGL)=649.838 | | E(DIHE)=2263.610 E(IMPR)=174.240 E(VDW )=1063.961 E(ELEC)=-19945.874 | | E(HARM)=0.000 E(CDIH)=10.648 E(NCS )=0.000 E(NOE )=26.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.570 E(kin)=28.925 temperature=2.028 | | Etotal =112.553 grad(E)=0.362 E(BOND)=26.956 E(ANGL)=24.628 | | E(DIHE)=6.624 E(IMPR)=8.206 E(VDW )=17.311 E(ELEC)=56.558 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=3.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13177.564 E(kin)=1788.017 temperature=125.360 | | Etotal =-14965.581 grad(E)=17.799 E(BOND)=978.617 E(ANGL)=615.206 | | E(DIHE)=2262.320 E(IMPR)=166.388 E(VDW )=1207.769 E(ELEC)=-20227.116 | | E(HARM)=0.000 E(CDIH)=8.248 E(NCS )=0.000 E(NOE )=22.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13150.200 E(kin)=1792.317 temperature=125.661 | | Etotal =-14942.517 grad(E)=17.944 E(BOND)=977.847 E(ANGL)=620.923 | | E(DIHE)=2261.520 E(IMPR)=161.610 E(VDW )=1169.275 E(ELEC)=-20165.345 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=22.890 | | 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)=20.463 E(kin)=15.182 temperature=1.064 | | Etotal =20.137 grad(E)=0.171 E(BOND)=16.058 E(ANGL)=13.904 | | E(DIHE)=2.318 E(IMPR)=7.574 E(VDW )=37.547 E(ELEC)=52.679 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=3.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13043.160 E(kin)=1813.932 temperature=127.177 | | Etotal =-14857.092 grad(E)=18.203 E(BOND)=981.798 E(ANGL)=635.380 | | E(DIHE)=2262.565 E(IMPR)=167.925 E(VDW )=1116.618 E(ELEC)=-20055.610 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=24.525 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.950 E(kin)=31.635 temperature=2.218 | | Etotal =117.620 grad(E)=0.383 E(BOND)=22.536 E(ANGL)=24.677 | | E(DIHE)=5.071 E(IMPR)=10.111 E(VDW )=60.228 E(ELEC)=122.592 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13185.402 E(kin)=1772.918 temperature=124.301 | | Etotal =-14958.320 grad(E)=17.986 E(BOND)=952.373 E(ANGL)=624.421 | | E(DIHE)=2260.046 E(IMPR)=167.503 E(VDW )=1224.993 E(ELEC)=-20224.529 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=30.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13193.102 E(kin)=1783.729 temperature=125.059 | | Etotal =-14976.831 grad(E)=17.829 E(BOND)=970.702 E(ANGL)=615.653 | | E(DIHE)=2259.455 E(IMPR)=164.670 E(VDW )=1218.406 E(ELEC)=-20242.552 | | E(HARM)=0.000 E(CDIH)=9.373 E(NCS )=0.000 E(NOE )=27.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.399 E(kin)=13.360 temperature=0.937 | | Etotal =14.513 grad(E)=0.155 E(BOND)=16.813 E(ANGL)=11.770 | | E(DIHE)=2.917 E(IMPR)=4.519 E(VDW )=17.577 E(ELEC)=23.129 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=3.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13093.140 E(kin)=1803.864 temperature=126.471 | | Etotal =-14897.005 grad(E)=18.078 E(BOND)=978.100 E(ANGL)=628.804 | | E(DIHE)=2261.528 E(IMPR)=166.840 E(VDW )=1150.547 E(ELEC)=-20117.924 | | E(HARM)=0.000 E(CDIH)=9.595 E(NCS )=0.000 E(NOE )=25.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.237 E(kin)=30.486 temperature=2.137 | | Etotal =111.710 grad(E)=0.370 E(BOND)=21.451 E(ANGL)=23.208 | | E(DIHE)=4.704 E(IMPR)=8.793 E(VDW )=69.453 E(ELEC)=134.029 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=3.768 | | 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 623335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13157.847 E(kin)=1792.244 temperature=125.656 | | Etotal =-14950.091 grad(E)=17.821 E(BOND)=959.572 E(ANGL)=639.412 | | E(DIHE)=2259.913 E(IMPR)=165.005 E(VDW )=1150.875 E(ELEC)=-20164.520 | | E(HARM)=0.000 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=29.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13167.717 E(kin)=1779.693 temperature=124.776 | | Etotal =-14947.410 grad(E)=17.864 E(BOND)=971.252 E(ANGL)=627.718 | | E(DIHE)=2260.629 E(IMPR)=166.267 E(VDW )=1173.349 E(ELEC)=-20184.166 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=28.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.581 E(kin)=11.536 temperature=0.809 | | Etotal =11.270 grad(E)=0.130 E(BOND)=13.711 E(ANGL)=14.708 | | E(DIHE)=3.891 E(IMPR)=6.802 E(VDW )=27.991 E(ELEC)=27.929 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=2.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13111.785 E(kin)=1797.821 temperature=126.047 | | Etotal =-14909.606 grad(E)=18.025 E(BOND)=976.388 E(ANGL)=628.533 | | E(DIHE)=2261.303 E(IMPR)=166.697 E(VDW )=1156.248 E(ELEC)=-20134.484 | | E(HARM)=0.000 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=26.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.204 E(kin)=28.980 temperature=2.032 | | Etotal =99.336 grad(E)=0.340 E(BOND)=20.023 E(ANGL)=21.407 | | E(DIHE)=4.531 E(IMPR)=8.344 E(VDW )=62.539 E(ELEC)=120.377 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=3.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.01111 -0.00212 -0.00092 ang. mom. [amu A/ps] : 3225.36276 4806.59635 -41754.62151 kin. ener. [Kcal/mol] : 0.03682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-13489.907 E(kin)=1436.185 temperature=100.693 | | Etotal =-14926.092 grad(E)=17.949 E(BOND)=959.572 E(ANGL)=663.412 | | E(DIHE)=2259.913 E(IMPR)=165.005 E(VDW )=1150.875 E(ELEC)=-20164.520 | | E(HARM)=0.000 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=29.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13903.873 E(kin)=1457.955 temperature=102.219 | | Etotal =-15361.827 grad(E)=16.208 E(BOND)=874.808 E(ANGL)=530.929 | | E(DIHE)=2254.330 E(IMPR)=147.646 E(VDW )=1250.899 E(ELEC)=-20453.461 | | E(HARM)=0.000 E(CDIH)=7.381 E(NCS )=0.000 E(NOE )=25.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13741.395 E(kin)=1477.102 temperature=103.561 | | Etotal =-15218.497 grad(E)=16.732 E(BOND)=910.146 E(ANGL)=572.573 | | E(DIHE)=2260.304 E(IMPR)=149.241 E(VDW )=1189.253 E(ELEC)=-20335.844 | | E(HARM)=0.000 E(CDIH)=9.253 E(NCS )=0.000 E(NOE )=26.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.861 E(kin)=22.844 temperature=1.602 | | Etotal =107.572 grad(E)=0.369 E(BOND)=20.511 E(ANGL)=33.250 | | E(DIHE)=2.989 E(IMPR)=6.030 E(VDW )=28.518 E(ELEC)=84.352 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=1.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13980.806 E(kin)=1427.159 temperature=100.060 | | Etotal =-15407.965 grad(E)=16.005 E(BOND)=896.564 E(ANGL)=533.299 | | E(DIHE)=2253.487 E(IMPR)=136.662 E(VDW )=1247.163 E(ELEC)=-20508.074 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=25.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13956.290 E(kin)=1434.799 temperature=100.595 | | Etotal =-15391.089 grad(E)=16.145 E(BOND)=893.536 E(ANGL)=531.531 | | E(DIHE)=2255.471 E(IMPR)=145.252 E(VDW )=1268.268 E(ELEC)=-20520.119 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=25.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.859 E(kin)=10.104 temperature=0.708 | | Etotal =15.347 grad(E)=0.129 E(BOND)=10.369 E(ANGL)=6.744 | | E(DIHE)=2.864 E(IMPR)=9.387 E(VDW )=9.787 E(ELEC)=17.840 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=2.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13848.843 E(kin)=1455.951 temperature=102.078 | | Etotal =-15304.793 grad(E)=16.439 E(BOND)=901.841 E(ANGL)=552.052 | | E(DIHE)=2257.887 E(IMPR)=147.246 E(VDW )=1228.760 E(ELEC)=-20427.982 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=26.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.155 E(kin)=27.556 temperature=1.932 | | Etotal =115.545 grad(E)=0.403 E(BOND)=18.250 E(ANGL)=31.569 | | E(DIHE)=3.796 E(IMPR)=8.137 E(VDW )=44.893 E(ELEC)=110.481 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=2.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13975.807 E(kin)=1434.768 temperature=100.593 | | Etotal =-15410.575 grad(E)=16.040 E(BOND)=881.586 E(ANGL)=546.844 | | E(DIHE)=2263.420 E(IMPR)=148.365 E(VDW )=1231.080 E(ELEC)=-20522.418 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=32.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13987.997 E(kin)=1425.907 temperature=99.972 | | Etotal =-15413.904 grad(E)=16.048 E(BOND)=889.445 E(ANGL)=535.156 | | E(DIHE)=2258.694 E(IMPR)=143.752 E(VDW )=1265.840 E(ELEC)=-20541.233 | | E(HARM)=0.000 E(CDIH)=8.973 E(NCS )=0.000 E(NOE )=25.468 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.967 E(kin)=8.812 temperature=0.618 | | Etotal =11.072 grad(E)=0.120 E(BOND)=11.912 E(ANGL)=8.868 | | E(DIHE)=4.615 E(IMPR)=4.016 E(VDW )=17.226 E(ELEC)=23.881 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13895.227 E(kin)=1445.936 temperature=101.376 | | Etotal =-15341.164 grad(E)=16.308 E(BOND)=897.709 E(ANGL)=546.420 | | E(DIHE)=2258.156 E(IMPR)=146.081 E(VDW )=1241.120 E(ELEC)=-20465.732 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=25.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.965 E(kin)=27.068 temperature=1.898 | | Etotal =107.642 grad(E)=0.384 E(BOND)=17.421 E(ANGL)=27.460 | | E(DIHE)=4.105 E(IMPR)=7.227 E(VDW )=41.810 E(ELEC)=105.725 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.801 | | 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 625622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13954.818 E(kin)=1423.244 temperature=99.785 | | Etotal =-15378.062 grad(E)=16.342 E(BOND)=890.664 E(ANGL)=562.057 | | E(DIHE)=2265.844 E(IMPR)=138.874 E(VDW )=1259.710 E(ELEC)=-20532.006 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=24.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13973.738 E(kin)=1423.837 temperature=99.827 | | Etotal =-15397.575 grad(E)=16.086 E(BOND)=886.212 E(ANGL)=540.885 | | E(DIHE)=2256.237 E(IMPR)=143.593 E(VDW )=1249.165 E(ELEC)=-20511.103 | | E(HARM)=0.000 E(CDIH)=10.337 E(NCS )=0.000 E(NOE )=27.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.596 E(kin)=12.254 temperature=0.859 | | Etotal =19.878 grad(E)=0.141 E(BOND)=12.556 E(ANGL)=9.889 | | E(DIHE)=4.885 E(IMPR)=5.009 E(VDW )=13.088 E(ELEC)=9.569 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=2.808 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13914.855 E(kin)=1440.411 temperature=100.989 | | Etotal =-15355.266 grad(E)=16.253 E(BOND)=894.835 E(ANGL)=545.036 | | E(DIHE)=2257.676 E(IMPR)=145.459 E(VDW )=1243.132 E(ELEC)=-20477.075 | | E(HARM)=0.000 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=26.152 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.489 E(kin)=26.051 temperature=1.826 | | Etotal =96.879 grad(E)=0.353 E(BOND)=17.083 E(ANGL)=24.408 | | E(DIHE)=4.392 E(IMPR)=6.827 E(VDW )=36.959 E(ELEC)=93.766 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=2.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.01273 -0.00721 -0.00474 ang. mom. [amu A/ps] : -10418.95492 -76727.41238 51289.30458 kin. ener. [Kcal/mol] : 0.06761 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-14322.791 E(kin)=1055.271 temperature=73.986 | | Etotal =-15378.062 grad(E)=16.342 E(BOND)=890.664 E(ANGL)=562.057 | | E(DIHE)=2265.844 E(IMPR)=138.874 E(VDW )=1259.710 E(ELEC)=-20532.006 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=24.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14710.599 E(kin)=1081.924 temperature=75.855 | | Etotal =-15792.523 grad(E)=14.229 E(BOND)=808.477 E(ANGL)=478.029 | | E(DIHE)=2260.506 E(IMPR)=125.921 E(VDW )=1258.644 E(ELEC)=-20755.987 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=25.836 | | 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)=-14558.335 E(kin)=1117.057 temperature=78.318 | | Etotal =-15675.392 grad(E)=14.708 E(BOND)=823.825 E(ANGL)=484.075 | | E(DIHE)=2256.385 E(IMPR)=128.704 E(VDW )=1249.507 E(ELEC)=-20653.369 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=25.383 | | 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)=123.508 E(kin)=24.822 temperature=1.740 | | Etotal =106.934 grad(E)=0.452 E(BOND)=16.586 E(ANGL)=18.530 | | E(DIHE)=4.986 E(IMPR)=4.399 E(VDW )=11.596 E(ELEC)=79.144 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=2.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14761.507 E(kin)=1079.640 temperature=75.695 | | Etotal =-15841.147 grad(E)=13.924 E(BOND)=807.512 E(ANGL)=453.344 | | E(DIHE)=2246.686 E(IMPR)=124.022 E(VDW )=1355.050 E(ELEC)=-20862.066 | | E(HARM)=0.000 E(CDIH)=9.171 E(NCS )=0.000 E(NOE )=25.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14743.521 E(kin)=1075.652 temperature=75.415 | | Etotal =-15819.173 grad(E)=14.147 E(BOND)=812.549 E(ANGL)=466.126 | | E(DIHE)=2253.304 E(IMPR)=126.816 E(VDW )=1308.125 E(ELEC)=-20819.757 | | E(HARM)=0.000 E(CDIH)=8.801 E(NCS )=0.000 E(NOE )=24.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.449 E(kin)=11.885 temperature=0.833 | | Etotal =19.970 grad(E)=0.228 E(BOND)=11.420 E(ANGL)=10.495 | | E(DIHE)=5.286 E(IMPR)=4.016 E(VDW )=29.179 E(ELEC)=38.238 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=2.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14650.928 E(kin)=1096.355 temperature=76.867 | | Etotal =-15747.282 grad(E)=14.427 E(BOND)=818.187 E(ANGL)=475.100 | | E(DIHE)=2254.845 E(IMPR)=127.760 E(VDW )=1278.816 E(ELEC)=-20736.563 | | E(HARM)=0.000 E(CDIH)=9.450 E(NCS )=0.000 E(NOE )=25.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.948 E(kin)=28.413 temperature=1.992 | | Etotal =105.286 grad(E)=0.455 E(BOND)=15.315 E(ANGL)=17.530 | | E(DIHE)=5.364 E(IMPR)=4.316 E(VDW )=36.769 E(ELEC)=103.847 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=2.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14769.522 E(kin)=1067.864 temperature=74.869 | | Etotal =-15837.386 grad(E)=13.888 E(BOND)=803.741 E(ANGL)=457.543 | | E(DIHE)=2241.410 E(IMPR)=126.854 E(VDW )=1301.313 E(ELEC)=-20802.717 | | E(HARM)=0.000 E(CDIH)=9.509 E(NCS )=0.000 E(NOE )=24.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14775.431 E(kin)=1070.450 temperature=75.051 | | Etotal =-15845.881 grad(E)=14.052 E(BOND)=809.337 E(ANGL)=456.493 | | E(DIHE)=2243.222 E(IMPR)=126.134 E(VDW )=1353.602 E(ELEC)=-20869.954 | | E(HARM)=0.000 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=25.732 | | 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)=6.956 E(kin)=8.965 temperature=0.629 | | Etotal =9.964 grad(E)=0.128 E(BOND)=8.008 E(ANGL)=4.808 | | E(DIHE)=2.403 E(IMPR)=3.924 E(VDW )=17.953 E(ELEC)=24.343 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=1.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14692.429 E(kin)=1087.720 temperature=76.261 | | Etotal =-15780.148 grad(E)=14.302 E(BOND)=815.237 E(ANGL)=468.898 | | E(DIHE)=2250.970 E(IMPR)=127.218 E(VDW )=1303.745 E(ELEC)=-20781.027 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=25.326 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.894 E(kin)=26.723 temperature=1.874 | | Etotal =97.896 grad(E)=0.418 E(BOND)=13.969 E(ANGL)=17.015 | | E(DIHE)=7.150 E(IMPR)=4.259 E(VDW )=47.451 E(ELEC)=106.494 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=1.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14738.202 E(kin)=1068.472 temperature=74.912 | | Etotal =-15806.673 grad(E)=14.139 E(BOND)=821.794 E(ANGL)=494.679 | | E(DIHE)=2241.117 E(IMPR)=132.551 E(VDW )=1248.534 E(ELEC)=-20781.690 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=28.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14754.893 E(kin)=1066.064 temperature=74.743 | | Etotal =-15820.957 grad(E)=14.125 E(BOND)=805.323 E(ANGL)=475.679 | | E(DIHE)=2244.849 E(IMPR)=126.609 E(VDW )=1255.012 E(ELEC)=-20763.921 | | E(HARM)=0.000 E(CDIH)=9.175 E(NCS )=0.000 E(NOE )=26.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.775 E(kin)=7.677 temperature=0.538 | | Etotal =9.754 grad(E)=0.073 E(BOND)=8.853 E(ANGL)=9.030 | | E(DIHE)=2.679 E(IMPR)=5.764 E(VDW )=17.915 E(ELEC)=18.604 | | E(HARM)=0.000 E(CDIH)=1.187 E(NCS )=0.000 E(NOE )=1.887 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14708.045 E(kin)=1082.306 temperature=75.882 | | Etotal =-15790.351 grad(E)=14.258 E(BOND)=812.758 E(ANGL)=470.593 | | E(DIHE)=2249.440 E(IMPR)=127.066 E(VDW )=1291.562 E(ELEC)=-20776.750 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=25.574 | | E(COUP)=0.000 E(CARB)=0.000 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)=107.335 E(kin)=25.263 temperature=1.771 | | Etotal =86.739 grad(E)=0.372 E(BOND)=13.579 E(ANGL)=15.689 | | E(DIHE)=6.867 E(IMPR)=4.688 E(VDW )=47.056 E(ELEC)=92.990 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=1.997 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.00750 -0.00128 0.01347 ang. mom. [amu A/ps] : -33011.07882 -47438.02562 17027.96730 kin. ener. [Kcal/mol] : 0.06840 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-15093.773 E(kin)=712.900 temperature=49.982 | | Etotal =-15806.673 grad(E)=14.139 E(BOND)=821.794 E(ANGL)=494.679 | | E(DIHE)=2241.117 E(IMPR)=132.551 E(VDW )=1248.534 E(ELEC)=-20781.690 | | E(HARM)=0.000 E(CDIH)=7.611 E(NCS )=0.000 E(NOE )=28.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15489.174 E(kin)=732.740 temperature=51.373 | | Etotal =-16221.914 grad(E)=11.311 E(BOND)=736.013 E(ANGL)=386.727 | | E(DIHE)=2241.918 E(IMPR)=106.161 E(VDW )=1331.100 E(ELEC)=-21056.755 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=25.552 | | 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)=-15337.301 E(kin)=761.249 temperature=53.372 | | Etotal =-16098.550 grad(E)=12.044 E(BOND)=738.482 E(ANGL)=411.285 | | E(DIHE)=2241.496 E(IMPR)=111.593 E(VDW )=1272.074 E(ELEC)=-20907.350 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=25.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.693 E(kin)=24.932 temperature=1.748 | | Etotal =101.374 grad(E)=0.575 E(BOND)=17.243 E(ANGL)=25.047 | | E(DIHE)=2.557 E(IMPR)=4.358 E(VDW )=28.373 E(ELEC)=86.204 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=0.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15543.222 E(kin)=710.300 temperature=49.800 | | Etotal =-16253.521 grad(E)=11.053 E(BOND)=733.619 E(ANGL)=372.901 | | E(DIHE)=2243.685 E(IMPR)=104.683 E(VDW )=1422.606 E(ELEC)=-21162.169 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=23.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15523.066 E(kin)=719.072 temperature=50.415 | | Etotal =-16242.137 grad(E)=11.359 E(BOND)=724.378 E(ANGL)=382.633 | | E(DIHE)=2242.595 E(IMPR)=106.290 E(VDW )=1393.294 E(ELEC)=-21124.816 | | E(HARM)=0.000 E(CDIH)=8.260 E(NCS )=0.000 E(NOE )=25.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.953 E(kin)=11.243 temperature=0.788 | | Etotal =17.181 grad(E)=0.284 E(BOND)=10.890 E(ANGL)=8.964 | | E(DIHE)=3.629 E(IMPR)=3.428 E(VDW )=24.461 E(ELEC)=32.546 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=1.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15430.183 E(kin)=740.161 temperature=51.894 | | Etotal =-16170.344 grad(E)=11.702 E(BOND)=731.430 E(ANGL)=396.959 | | E(DIHE)=2242.045 E(IMPR)=108.942 E(VDW )=1332.684 E(ELEC)=-21016.083 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=25.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.165 E(kin)=28.613 temperature=2.006 | | Etotal =102.178 grad(E)=0.568 E(BOND)=16.052 E(ANGL)=23.645 | | E(DIHE)=3.187 E(IMPR)=4.733 E(VDW )=66.146 E(ELEC)=126.760 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=1.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15526.802 E(kin)=717.715 temperature=50.320 | | Etotal =-16244.517 grad(E)=11.327 E(BOND)=721.569 E(ANGL)=388.118 | | E(DIHE)=2250.394 E(IMPR)=105.138 E(VDW )=1353.584 E(ELEC)=-21093.981 | | E(HARM)=0.000 E(CDIH)=6.693 E(NCS )=0.000 E(NOE )=23.967 | | 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)=-15536.523 E(kin)=711.540 temperature=49.887 | | Etotal =-16248.063 grad(E)=11.314 E(BOND)=720.756 E(ANGL)=387.262 | | E(DIHE)=2244.865 E(IMPR)=107.136 E(VDW )=1392.291 E(ELEC)=-21132.108 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=23.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.472 E(kin)=8.326 temperature=0.584 | | Etotal =9.017 grad(E)=0.149 E(BOND)=10.637 E(ANGL)=6.927 | | E(DIHE)=2.586 E(IMPR)=3.697 E(VDW )=20.211 E(ELEC)=23.288 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=0.830 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15465.630 E(kin)=730.620 temperature=51.225 | | Etotal =-16196.250 grad(E)=11.573 E(BOND)=727.872 E(ANGL)=393.727 | | E(DIHE)=2242.985 E(IMPR)=108.340 E(VDW )=1352.553 E(ELEC)=-21054.758 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=24.683 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.580 E(kin)=27.404 temperature=1.921 | | Etotal =91.266 grad(E)=0.506 E(BOND)=15.324 E(ANGL)=20.239 | | E(DIHE)=3.281 E(IMPR)=4.496 E(VDW )=61.988 E(ELEC)=117.832 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=1.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15504.694 E(kin)=696.393 temperature=48.825 | | Etotal =-16201.087 grad(E)=11.717 E(BOND)=731.360 E(ANGL)=397.969 | | E(DIHE)=2250.156 E(IMPR)=107.836 E(VDW )=1289.873 E(ELEC)=-21012.641 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=23.258 | | 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)=-15519.901 E(kin)=710.228 temperature=49.795 | | Etotal =-16230.128 grad(E)=11.368 E(BOND)=717.015 E(ANGL)=385.307 | | E(DIHE)=2251.391 E(IMPR)=103.111 E(VDW )=1314.863 E(ELEC)=-21034.531 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=24.246 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.843 E(kin)=6.354 temperature=0.446 | | Etotal =9.862 grad(E)=0.129 E(BOND)=9.044 E(ANGL)=5.370 | | E(DIHE)=2.980 E(IMPR)=3.396 E(VDW )=24.665 E(ELEC)=31.208 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=1.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15479.198 E(kin)=725.522 temperature=50.867 | | Etotal =-16204.720 grad(E)=11.521 E(BOND)=725.158 E(ANGL)=391.622 | | E(DIHE)=2245.087 E(IMPR)=107.033 E(VDW )=1343.131 E(ELEC)=-21049.702 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=24.574 | | E(COUP)=0.000 E(CARB)=0.000 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)=102.016 E(kin)=25.520 temperature=1.789 | | Etotal =80.540 grad(E)=0.451 E(BOND)=14.787 E(ANGL)=18.103 | | E(DIHE)=4.852 E(IMPR)=4.814 E(VDW )=57.449 E(ELEC)=103.603 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=1.366 | | 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] : 14.77737 -10.23004 -21.98868 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 4785 SELRPN: 849 atoms have been selected out of 4785 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 4785 SELRPN: 849 atoms have been selected out of 4785 SELRPN: 849 atoms have been selected out of 4785 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 SELRPN: 4785 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 SELRPN: 5 atoms have been selected out of 4785 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 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 SELRPN: 7 atoms have been selected out of 4785 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 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 SELRPN: 6 atoms have been selected out of 4785 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 95 atoms have been selected out of 4785 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 SELRPN: 102 atoms have been selected out of 4785 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4785 atoms have been selected out of 4785 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= 14355 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 velocity [A/ps] : -0.00441 0.00234 -0.01460 ang. mom. [amu A/ps] : -11571.90067 -22983.76115 -60058.06896 kin. ener. [Kcal/mol] : 0.06804 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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)=-15838.629 E(kin)=362.458 temperature=25.412 | | Etotal =-16201.087 grad(E)=11.717 E(BOND)=731.360 E(ANGL)=397.969 | | E(DIHE)=2250.156 E(IMPR)=107.836 E(VDW )=1289.873 E(ELEC)=-21012.641 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=23.258 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16245.599 E(kin)=372.279 temperature=26.101 | | Etotal =-16617.877 grad(E)=7.998 E(BOND)=642.890 E(ANGL)=312.971 | | E(DIHE)=2242.495 E(IMPR)=87.155 E(VDW )=1358.699 E(ELEC)=-21292.280 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=23.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16098.754 E(kin)=406.001 temperature=28.465 | | Etotal =-16504.754 grad(E)=8.798 E(BOND)=646.193 E(ANGL)=324.972 | | E(DIHE)=2245.291 E(IMPR)=90.299 E(VDW )=1309.512 E(ELEC)=-21152.060 | | E(HARM)=0.000 E(CDIH)=7.644 E(NCS )=0.000 E(NOE )=23.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.240 E(kin)=27.913 temperature=1.957 | | Etotal =99.474 grad(E)=0.760 E(BOND)=16.836 E(ANGL)=17.930 | | E(DIHE)=4.612 E(IMPR)=3.019 E(VDW )=23.508 E(ELEC)=84.562 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=0.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16290.611 E(kin)=359.070 temperature=25.175 | | Etotal =-16649.681 grad(E)=7.653 E(BOND)=647.267 E(ANGL)=298.872 | | E(DIHE)=2238.353 E(IMPR)=85.202 E(VDW )=1469.378 E(ELEC)=-21417.736 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=21.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16274.114 E(kin)=361.640 temperature=25.355 | | Etotal =-16635.754 grad(E)=7.908 E(BOND)=634.667 E(ANGL)=307.267 | | E(DIHE)=2238.930 E(IMPR)=87.434 E(VDW )=1435.494 E(ELEC)=-21370.295 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=23.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.594 E(kin)=7.664 temperature=0.537 | | Etotal =12.886 grad(E)=0.275 E(BOND)=10.807 E(ANGL)=6.473 | | E(DIHE)=1.611 E(IMPR)=1.881 E(VDW )=32.305 E(ELEC)=41.049 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=0.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16186.434 E(kin)=383.821 temperature=26.910 | | Etotal =-16570.254 grad(E)=8.353 E(BOND)=640.430 E(ANGL)=316.120 | | E(DIHE)=2242.110 E(IMPR)=88.866 E(VDW )=1372.503 E(ELEC)=-21261.178 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=23.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.444 E(kin)=30.181 temperature=2.116 | | Etotal =96.544 grad(E)=0.724 E(BOND)=15.275 E(ANGL)=16.126 | | E(DIHE)=4.695 E(IMPR)=2.894 E(VDW )=69.036 E(ELEC)=127.767 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=0.719 | | 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 634834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16282.483 E(kin)=364.490 temperature=25.555 | | Etotal =-16646.973 grad(E)=7.615 E(BOND)=640.081 E(ANGL)=301.517 | | E(DIHE)=2236.663 E(IMPR)=84.535 E(VDW )=1430.087 E(ELEC)=-21369.296 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=22.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16292.427 E(kin)=355.734 temperature=24.941 | | Etotal =-16648.162 grad(E)=7.805 E(BOND)=634.171 E(ANGL)=304.908 | | E(DIHE)=2236.545 E(IMPR)=86.519 E(VDW )=1450.368 E(ELEC)=-21391.664 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=23.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.197 E(kin)=6.402 temperature=0.449 | | Etotal =8.267 grad(E)=0.215 E(BOND)=8.693 E(ANGL)=4.941 | | E(DIHE)=1.602 E(IMPR)=1.955 E(VDW )=12.740 E(ELEC)=18.154 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=0.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16221.765 E(kin)=374.459 temperature=26.254 | | Etotal =-16596.223 grad(E)=8.170 E(BOND)=638.344 E(ANGL)=312.382 | | E(DIHE)=2240.255 E(IMPR)=88.084 E(VDW )=1398.458 E(ELEC)=-21304.673 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=23.327 | | 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)=112.523 E(kin)=28.218 temperature=1.978 | | Etotal =87.094 grad(E)=0.657 E(BOND)=13.764 E(ANGL)=14.472 | | E(DIHE)=4.737 E(IMPR)=2.843 E(VDW )=67.666 E(ELEC)=121.559 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=0.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16261.418 E(kin)=349.818 temperature=24.526 | | Etotal =-16611.236 grad(E)=8.250 E(BOND)=649.292 E(ANGL)=325.209 | | E(DIHE)=2232.581 E(IMPR)=86.161 E(VDW )=1373.324 E(ELEC)=-21308.973 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=23.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16277.169 E(kin)=353.984 temperature=24.818 | | Etotal =-16631.153 grad(E)=7.892 E(BOND)=634.181 E(ANGL)=312.792 | | E(DIHE)=2235.107 E(IMPR)=85.686 E(VDW )=1389.274 E(ELEC)=-21319.060 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=22.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.174 E(kin)=4.800 temperature=0.337 | | Etotal =9.921 grad(E)=0.145 E(BOND)=9.470 E(ANGL)=8.018 | | E(DIHE)=1.642 E(IMPR)=1.207 E(VDW )=17.243 E(ELEC)=20.675 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=0.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16235.616 E(kin)=369.340 temperature=25.895 | | Etotal =-16604.956 grad(E)=8.101 E(BOND)=637.303 E(ANGL)=312.485 | | E(DIHE)=2238.968 E(IMPR)=87.484 E(VDW )=1396.162 E(ELEC)=-21308.270 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=23.241 | | 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 200 steps ----------------------- | E(kin)+E(total)=100.422 E(kin)=26.106 temperature=1.830 | | Etotal =77.087 grad(E)=0.586 E(BOND)=12.952 E(ANGL)=13.160 | | E(DIHE)=4.740 E(IMPR)=2.739 E(VDW )=59.365 E(ELEC)=105.963 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=0.845 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77737 -10.23004 -21.98868 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= 14355 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16611.236 grad(E)=8.250 E(BOND)=649.292 E(ANGL)=325.209 | | E(DIHE)=2232.581 E(IMPR)=86.161 E(VDW )=1373.324 E(ELEC)=-21308.973 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=23.640 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16619.330 grad(E)=7.941 E(BOND)=645.571 E(ANGL)=321.901 | | E(DIHE)=2232.562 E(IMPR)=85.336 E(VDW )=1373.229 E(ELEC)=-21309.048 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=23.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16678.168 grad(E)=5.468 E(BOND)=617.188 E(ANGL)=298.301 | | E(DIHE)=2232.439 E(IMPR)=80.467 E(VDW )=1372.461 E(ELEC)=-21309.728 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=23.525 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16720.513 grad(E)=4.974 E(BOND)=589.013 E(ANGL)=283.866 | | E(DIHE)=2232.441 E(IMPR)=83.489 E(VDW )=1371.476 E(ELEC)=-21310.975 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=23.346 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16731.985 grad(E)=7.654 E(BOND)=568.067 E(ANGL)=280.374 | | E(DIHE)=2232.294 E(IMPR)=97.504 E(VDW )=1370.515 E(ELEC)=-21310.783 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=23.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16743.728 grad(E)=3.967 E(BOND)=574.387 E(ANGL)=280.890 | | E(DIHE)=2232.326 E(IMPR)=78.583 E(VDW )=1370.863 E(ELEC)=-21310.863 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=23.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16766.615 grad(E)=2.469 E(BOND)=561.693 E(ANGL)=274.389 | | E(DIHE)=2232.461 E(IMPR)=74.976 E(VDW )=1370.145 E(ELEC)=-21310.340 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=23.207 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16776.528 grad(E)=2.569 E(BOND)=555.351 E(ANGL)=270.327 | | E(DIHE)=2232.692 E(IMPR)=75.256 E(VDW )=1369.456 E(ELEC)=-21309.709 | | E(HARM)=0.000 E(CDIH)=6.951 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16786.466 grad(E)=3.616 E(BOND)=550.464 E(ANGL)=266.634 | | E(DIHE)=2232.831 E(IMPR)=77.072 E(VDW )=1367.657 E(ELEC)=-21310.661 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=22.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16787.293 grad(E)=2.777 E(BOND)=551.006 E(ANGL)=267.082 | | E(DIHE)=2232.785 E(IMPR)=74.612 E(VDW )=1368.028 E(ELEC)=-21310.455 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=23.019 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16799.039 grad(E)=2.583 E(BOND)=548.089 E(ANGL)=263.870 | | E(DIHE)=2232.828 E(IMPR)=73.944 E(VDW )=1365.773 E(ELEC)=-21312.781 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=22.855 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16799.138 grad(E)=2.829 E(BOND)=548.052 E(ANGL)=263.701 | | E(DIHE)=2232.835 E(IMPR)=74.527 E(VDW )=1365.558 E(ELEC)=-21313.014 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=22.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16811.652 grad(E)=2.643 E(BOND)=546.785 E(ANGL)=260.202 | | E(DIHE)=2233.051 E(IMPR)=73.853 E(VDW )=1362.676 E(ELEC)=-21317.321 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=22.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16811.692 grad(E)=2.796 E(BOND)=546.863 E(ANGL)=260.091 | | E(DIHE)=2233.068 E(IMPR)=74.250 E(VDW )=1362.516 E(ELEC)=-21317.577 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=22.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16821.634 grad(E)=2.738 E(BOND)=547.524 E(ANGL)=257.928 | | E(DIHE)=2233.345 E(IMPR)=74.025 E(VDW )=1359.724 E(ELEC)=-21323.480 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=22.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16822.004 grad(E)=2.259 E(BOND)=547.004 E(ANGL)=258.009 | | E(DIHE)=2233.295 E(IMPR)=72.846 E(VDW )=1360.132 E(ELEC)=-21322.546 | | E(HARM)=0.000 E(CDIH)=6.684 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16832.211 grad(E)=1.671 E(BOND)=546.621 E(ANGL)=256.072 | | E(DIHE)=2233.159 E(IMPR)=70.961 E(VDW )=1358.723 E(ELEC)=-21327.045 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=22.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16835.900 grad(E)=2.473 E(BOND)=548.387 E(ANGL)=255.309 | | E(DIHE)=2233.113 E(IMPR)=72.250 E(VDW )=1357.451 E(ELEC)=-21331.794 | | E(HARM)=0.000 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=22.479 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16849.961 grad(E)=2.628 E(BOND)=549.736 E(ANGL)=253.173 | | E(DIHE)=2233.159 E(IMPR)=72.504 E(VDW )=1355.596 E(ELEC)=-21343.295 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=22.397 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16849.963 grad(E)=2.659 E(BOND)=549.792 E(ANGL)=253.181 | | E(DIHE)=2233.160 E(IMPR)=72.586 E(VDW )=1355.580 E(ELEC)=-21343.429 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=22.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16856.021 grad(E)=4.117 E(BOND)=553.675 E(ANGL)=251.861 | | E(DIHE)=2233.460 E(IMPR)=76.888 E(VDW )=1354.566 E(ELEC)=-21355.623 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=22.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16858.927 grad(E)=2.439 E(BOND)=551.277 E(ANGL)=251.853 | | E(DIHE)=2233.337 E(IMPR)=71.877 E(VDW )=1354.802 E(ELEC)=-21351.216 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=22.362 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16868.190 grad(E)=1.390 E(BOND)=552.810 E(ANGL)=249.493 | | E(DIHE)=2233.138 E(IMPR)=70.089 E(VDW )=1354.457 E(ELEC)=-21357.441 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=22.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16868.701 grad(E)=1.652 E(BOND)=553.988 E(ANGL)=249.146 | | E(DIHE)=2233.099 E(IMPR)=70.606 E(VDW )=1354.426 E(ELEC)=-21359.278 | | E(HARM)=0.000 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=22.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16874.681 grad(E)=1.257 E(BOND)=553.386 E(ANGL)=247.608 | | E(DIHE)=2232.960 E(IMPR)=69.466 E(VDW )=1354.388 E(ELEC)=-21361.829 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=22.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16875.432 grad(E)=1.697 E(BOND)=553.714 E(ANGL)=247.249 | | E(DIHE)=2232.909 E(IMPR)=70.009 E(VDW )=1354.427 E(ELEC)=-21363.101 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=22.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-16882.124 grad(E)=2.173 E(BOND)=551.685 E(ANGL)=246.010 | | E(DIHE)=2232.641 E(IMPR)=70.274 E(VDW )=1354.176 E(ELEC)=-21366.280 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=22.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16882.125 grad(E)=2.161 E(BOND)=551.689 E(ANGL)=246.012 | | E(DIHE)=2232.642 E(IMPR)=70.250 E(VDW )=1354.176 E(ELEC)=-21366.262 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=22.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16888.400 grad(E)=2.045 E(BOND)=549.833 E(ANGL)=245.917 | | E(DIHE)=2232.169 E(IMPR)=70.261 E(VDW )=1353.929 E(ELEC)=-21370.001 | | E(HARM)=0.000 E(CDIH)=6.934 E(NCS )=0.000 E(NOE )=22.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16888.424 grad(E)=1.921 E(BOND)=549.865 E(ANGL)=245.870 | | E(DIHE)=2232.195 E(IMPR)=70.014 E(VDW )=1353.932 E(ELEC)=-21369.783 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=22.553 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16893.679 grad(E)=1.675 E(BOND)=547.957 E(ANGL)=245.602 | | E(DIHE)=2231.951 E(IMPR)=70.046 E(VDW )=1353.897 E(ELEC)=-21372.792 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=22.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16893.694 grad(E)=1.768 E(BOND)=547.909 E(ANGL)=245.619 | | E(DIHE)=2231.939 E(IMPR)=70.230 E(VDW )=1353.903 E(ELEC)=-21372.966 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=22.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16897.817 grad(E)=1.499 E(BOND)=546.697 E(ANGL)=245.307 | | E(DIHE)=2231.791 E(IMPR)=69.888 E(VDW )=1354.014 E(ELEC)=-21375.309 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=22.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16897.841 grad(E)=1.386 E(BOND)=546.706 E(ANGL)=245.289 | | E(DIHE)=2231.800 E(IMPR)=69.722 E(VDW )=1353.999 E(ELEC)=-21375.142 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=22.662 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16901.339 grad(E)=1.052 E(BOND)=545.715 E(ANGL)=244.838 | | E(DIHE)=2231.370 E(IMPR)=69.456 E(VDW )=1354.064 E(ELEC)=-21376.500 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=22.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16901.908 grad(E)=1.462 E(BOND)=545.453 E(ANGL)=244.808 | | E(DIHE)=2231.130 E(IMPR)=70.187 E(VDW )=1354.136 E(ELEC)=-21377.307 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=22.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16906.411 grad(E)=1.691 E(BOND)=544.672 E(ANGL)=244.089 | | E(DIHE)=2230.850 E(IMPR)=70.627 E(VDW )=1354.421 E(ELEC)=-21380.729 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=22.708 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16906.464 grad(E)=1.886 E(BOND)=544.677 E(ANGL)=244.079 | | E(DIHE)=2230.820 E(IMPR)=70.973 E(VDW )=1354.469 E(ELEC)=-21381.140 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=22.711 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16911.582 grad(E)=1.275 E(BOND)=545.249 E(ANGL)=244.376 | | E(DIHE)=2230.828 E(IMPR)=69.612 E(VDW )=1355.084 E(ELEC)=-21386.507 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=22.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16911.661 grad(E)=1.429 E(BOND)=545.473 E(ANGL)=244.517 | | E(DIHE)=2230.834 E(IMPR)=69.785 E(VDW )=1355.191 E(ELEC)=-21387.256 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=22.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16915.973 grad(E)=1.082 E(BOND)=546.024 E(ANGL)=244.531 | | E(DIHE)=2230.707 E(IMPR)=69.111 E(VDW )=1355.888 E(ELEC)=-21392.226 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=22.788 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-16917.035 grad(E)=1.577 E(BOND)=547.247 E(ANGL)=245.013 | | E(DIHE)=2230.628 E(IMPR)=69.551 E(VDW )=1356.533 E(ELEC)=-21396.186 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=22.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16918.796 grad(E)=2.663 E(BOND)=549.934 E(ANGL)=245.018 | | E(DIHE)=2230.756 E(IMPR)=71.448 E(VDW )=1358.497 E(ELEC)=-21404.653 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=22.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16920.249 grad(E)=1.460 E(BOND)=548.462 E(ANGL)=244.807 | | E(DIHE)=2230.694 E(IMPR)=69.201 E(VDW )=1357.659 E(ELEC)=-21401.260 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=22.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16923.999 grad(E)=0.994 E(BOND)=548.864 E(ANGL)=243.940 | | E(DIHE)=2230.798 E(IMPR)=68.731 E(VDW )=1358.867 E(ELEC)=-21405.138 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=22.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16924.569 grad(E)=1.318 E(BOND)=549.582 E(ANGL)=243.778 | | E(DIHE)=2230.875 E(IMPR)=69.110 E(VDW )=1359.608 E(ELEC)=-21407.339 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=22.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16927.592 grad(E)=1.608 E(BOND)=550.205 E(ANGL)=242.586 | | E(DIHE)=2230.722 E(IMPR)=69.779 E(VDW )=1361.561 E(ELEC)=-21412.187 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16927.654 grad(E)=1.398 E(BOND)=550.037 E(ANGL)=242.683 | | E(DIHE)=2230.735 E(IMPR)=69.420 E(VDW )=1361.307 E(ELEC)=-21411.586 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=23.033 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16930.178 grad(E)=1.541 E(BOND)=550.634 E(ANGL)=241.858 | | E(DIHE)=2230.854 E(IMPR)=69.591 E(VDW )=1363.278 E(ELEC)=-21416.305 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=23.089 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16930.265 grad(E)=1.285 E(BOND)=550.445 E(ANGL)=241.923 | | E(DIHE)=2230.833 E(IMPR)=69.267 E(VDW )=1362.964 E(ELEC)=-21415.580 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=23.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16932.825 grad(E)=1.117 E(BOND)=550.517 E(ANGL)=241.496 | | E(DIHE)=2231.001 E(IMPR)=68.887 E(VDW )=1364.507 E(ELEC)=-21419.289 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=23.099 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16932.893 grad(E)=1.308 E(BOND)=550.617 E(ANGL)=241.471 | | E(DIHE)=2231.039 E(IMPR)=69.075 E(VDW )=1364.813 E(ELEC)=-21419.999 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=23.103 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16935.668 grad(E)=1.226 E(BOND)=550.105 E(ANGL)=241.148 | | E(DIHE)=2230.971 E(IMPR)=69.044 E(VDW )=1366.776 E(ELEC)=-21423.919 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=23.106 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16935.677 grad(E)=1.297 E(BOND)=550.106 E(ANGL)=241.150 | | E(DIHE)=2230.968 E(IMPR)=69.139 E(VDW )=1366.897 E(ELEC)=-21424.152 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=23.107 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16938.908 grad(E)=0.859 E(BOND)=548.875 E(ANGL)=241.040 | | E(DIHE)=2230.853 E(IMPR)=68.265 E(VDW )=1369.125 E(ELEC)=-21427.295 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=23.090 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16939.018 grad(E)=1.009 E(BOND)=548.782 E(ANGL)=241.131 | | E(DIHE)=2230.838 E(IMPR)=68.344 E(VDW )=1369.638 E(ELEC)=-21427.989 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=23.087 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16941.493 grad(E)=0.791 E(BOND)=547.336 E(ANGL)=240.432 | | E(DIHE)=2231.092 E(IMPR)=68.018 E(VDW )=1371.552 E(ELEC)=-21430.169 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=23.065 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16941.623 grad(E)=0.976 E(BOND)=547.126 E(ANGL)=240.366 | | E(DIHE)=2231.172 E(IMPR)=68.131 E(VDW )=1372.118 E(ELEC)=-21430.794 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=23.059 | | 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= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-16942.506 grad(E)=1.873 E(BOND)=546.848 E(ANGL)=240.287 | | E(DIHE)=2231.142 E(IMPR)=69.307 E(VDW )=1374.450 E(ELEC)=-21434.651 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=23.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16943.112 grad(E)=1.079 E(BOND)=546.799 E(ANGL)=240.212 | | E(DIHE)=2231.148 E(IMPR)=68.187 E(VDW )=1373.527 E(ELEC)=-21433.151 | | E(HARM)=0.000 E(CDIH)=7.135 E(NCS )=0.000 E(NOE )=23.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.940 grad(E)=0.808 E(BOND)=546.986 E(ANGL)=240.206 | | E(DIHE)=2231.074 E(IMPR)=67.953 E(VDW )=1374.970 E(ELEC)=-21436.146 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=22.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16945.039 grad(E)=0.996 E(BOND)=547.150 E(ANGL)=240.278 | | E(DIHE)=2231.057 E(IMPR)=68.121 E(VDW )=1375.404 E(ELEC)=-21437.024 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=22.981 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16947.176 grad(E)=0.819 E(BOND)=547.622 E(ANGL)=239.985 | | E(DIHE)=2231.227 E(IMPR)=67.825 E(VDW )=1376.957 E(ELEC)=-21440.707 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=22.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16947.387 grad(E)=1.090 E(BOND)=547.995 E(ANGL)=239.974 | | E(DIHE)=2231.312 E(IMPR)=68.079 E(VDW )=1377.644 E(ELEC)=-21442.283 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=22.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-16949.288 grad(E)=1.351 E(BOND)=548.966 E(ANGL)=239.155 | | E(DIHE)=2231.496 E(IMPR)=68.515 E(VDW )=1380.084 E(ELEC)=-21447.441 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=22.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16949.360 grad(E)=1.121 E(BOND)=548.729 E(ANGL)=239.231 | | E(DIHE)=2231.464 E(IMPR)=68.221 E(VDW )=1379.684 E(ELEC)=-21446.618 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=22.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16951.009 grad(E)=1.160 E(BOND)=549.720 E(ANGL)=238.622 | | E(DIHE)=2231.421 E(IMPR)=68.507 E(VDW )=1381.844 E(ELEC)=-21451.040 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16951.055 grad(E)=0.984 E(BOND)=549.522 E(ANGL)=238.670 | | E(DIHE)=2231.424 E(IMPR)=68.297 E(VDW )=1381.534 E(ELEC)=-21450.419 | | E(HARM)=0.000 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=22.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16952.498 grad(E)=0.930 E(BOND)=550.033 E(ANGL)=238.474 | | E(DIHE)=2231.350 E(IMPR)=68.447 E(VDW )=1383.009 E(ELEC)=-21453.606 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=22.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16952.514 grad(E)=1.031 E(BOND)=550.122 E(ANGL)=238.468 | | E(DIHE)=2231.342 E(IMPR)=68.564 E(VDW )=1383.183 E(ELEC)=-21453.975 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=22.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16954.209 grad(E)=0.727 E(BOND)=550.719 E(ANGL)=238.573 | | E(DIHE)=2231.315 E(IMPR)=68.356 E(VDW )=1384.927 E(ELEC)=-21457.731 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=22.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16954.255 grad(E)=0.844 E(BOND)=550.908 E(ANGL)=238.637 | | E(DIHE)=2231.313 E(IMPR)=68.467 E(VDW )=1385.273 E(ELEC)=-21458.457 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=22.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16955.918 grad(E)=0.592 E(BOND)=550.759 E(ANGL)=238.553 | | E(DIHE)=2231.266 E(IMPR)=68.294 E(VDW )=1386.826 E(ELEC)=-21461.253 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=22.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-16956.283 grad(E)=0.819 E(BOND)=550.946 E(ANGL)=238.678 | | E(DIHE)=2231.247 E(IMPR)=68.484 E(VDW )=1387.998 E(ELEC)=-21463.307 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=22.820 | | 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= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-16957.546 grad(E)=1.357 E(BOND)=550.100 E(ANGL)=238.773 | | E(DIHE)=2231.164 E(IMPR)=68.693 E(VDW )=1390.723 E(ELEC)=-21466.813 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=22.811 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16957.709 grad(E)=0.993 E(BOND)=550.213 E(ANGL)=238.683 | | E(DIHE)=2231.181 E(IMPR)=68.347 E(VDW )=1390.024 E(ELEC)=-21465.930 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=22.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16958.968 grad(E)=0.958 E(BOND)=549.582 E(ANGL)=238.699 | | E(DIHE)=2231.029 E(IMPR)=68.250 E(VDW )=1392.120 E(ELEC)=-21468.471 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=22.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16958.985 grad(E)=0.852 E(BOND)=549.619 E(ANGL)=238.679 | | E(DIHE)=2231.044 E(IMPR)=68.165 E(VDW )=1391.898 E(ELEC)=-21468.206 | | E(HARM)=0.000 E(CDIH)=7.014 E(NCS )=0.000 E(NOE )=22.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16960.294 grad(E)=0.571 E(BOND)=549.318 E(ANGL)=238.752 | | E(DIHE)=2231.109 E(IMPR)=67.692 E(VDW )=1393.343 E(ELEC)=-21470.273 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=22.791 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16960.535 grad(E)=0.762 E(BOND)=549.287 E(ANGL)=238.907 | | E(DIHE)=2231.158 E(IMPR)=67.691 E(VDW )=1394.301 E(ELEC)=-21471.618 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=22.785 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16961.766 grad(E)=0.884 E(BOND)=549.183 E(ANGL)=239.089 | | E(DIHE)=2231.118 E(IMPR)=67.816 E(VDW )=1396.223 E(ELEC)=-21474.917 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=22.803 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16961.766 grad(E)=0.878 E(BOND)=549.182 E(ANGL)=239.086 | | E(DIHE)=2231.118 E(IMPR)=67.811 E(VDW )=1396.210 E(ELEC)=-21474.896 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=22.803 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16962.602 grad(E)=1.098 E(BOND)=549.180 E(ANGL)=239.154 | | E(DIHE)=2231.082 E(IMPR)=68.049 E(VDW )=1398.171 E(ELEC)=-21478.003 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=22.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16962.698 grad(E)=0.803 E(BOND)=549.131 E(ANGL)=239.107 | | E(DIHE)=2231.089 E(IMPR)=67.781 E(VDW )=1397.690 E(ELEC)=-21477.250 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=22.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.761 grad(E)=0.626 E(BOND)=548.985 E(ANGL)=238.891 | | E(DIHE)=2231.075 E(IMPR)=67.603 E(VDW )=1398.966 E(ELEC)=-21479.059 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=22.878 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16963.925 grad(E)=0.871 E(BOND)=549.010 E(ANGL)=238.838 | | E(DIHE)=2231.069 E(IMPR)=67.749 E(VDW )=1399.712 E(ELEC)=-21480.100 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=22.902 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16965.007 grad(E)=0.893 E(BOND)=549.215 E(ANGL)=238.591 | | E(DIHE)=2230.978 E(IMPR)=67.830 E(VDW )=1401.835 E(ELEC)=-21483.266 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=22.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16965.022 grad(E)=0.794 E(BOND)=549.170 E(ANGL)=238.600 | | E(DIHE)=2230.987 E(IMPR)=67.738 E(VDW )=1401.608 E(ELEC)=-21482.932 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=22.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16966.317 grad(E)=0.542 E(BOND)=549.502 E(ANGL)=238.378 | | E(DIHE)=2230.924 E(IMPR)=67.594 E(VDW )=1403.261 E(ELEC)=-21485.796 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=22.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16966.586 grad(E)=0.736 E(BOND)=549.941 E(ANGL)=238.360 | | E(DIHE)=2230.885 E(IMPR)=67.760 E(VDW )=1404.453 E(ELEC)=-21487.818 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=22.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16967.511 grad(E)=1.128 E(BOND)=550.793 E(ANGL)=238.712 | | E(DIHE)=2230.737 E(IMPR)=68.248 E(VDW )=1406.930 E(ELEC)=-21492.817 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=23.033 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16967.607 grad(E)=0.846 E(BOND)=550.527 E(ANGL)=238.582 | | E(DIHE)=2230.770 E(IMPR)=67.945 E(VDW )=1406.341 E(ELEC)=-21491.644 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=23.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16968.606 grad(E)=0.691 E(BOND)=551.115 E(ANGL)=238.794 | | E(DIHE)=2230.699 E(IMPR)=67.982 E(VDW )=1408.198 E(ELEC)=-21495.297 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=23.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16968.607 grad(E)=0.676 E(BOND)=551.097 E(ANGL)=238.786 | | E(DIHE)=2230.700 E(IMPR)=67.969 E(VDW )=1408.157 E(ELEC)=-21495.219 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=23.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16969.528 grad(E)=0.507 E(BOND)=551.062 E(ANGL)=238.610 | | E(DIHE)=2230.740 E(IMPR)=67.963 E(VDW )=1409.254 E(ELEC)=-21497.017 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=23.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-16969.762 grad(E)=0.737 E(BOND)=551.185 E(ANGL)=238.559 | | E(DIHE)=2230.777 E(IMPR)=68.208 E(VDW )=1410.164 E(ELEC)=-21498.485 | | E(HARM)=0.000 E(CDIH)=6.777 E(NCS )=0.000 E(NOE )=23.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16970.693 grad(E)=0.986 E(BOND)=550.834 E(ANGL)=238.283 | | E(DIHE)=2230.951 E(IMPR)=68.510 E(VDW )=1412.231 E(ELEC)=-21501.301 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16970.730 grad(E)=0.818 E(BOND)=550.855 E(ANGL)=238.302 | | E(DIHE)=2230.922 E(IMPR)=68.342 E(VDW )=1411.892 E(ELEC)=-21500.846 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=23.044 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16971.748 grad(E)=0.721 E(BOND)=550.447 E(ANGL)=238.045 | | E(DIHE)=2231.119 E(IMPR)=68.286 E(VDW )=1413.692 E(ELEC)=-21503.171 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=23.036 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16971.751 grad(E)=0.760 E(BOND)=550.436 E(ANGL)=238.039 | | E(DIHE)=2231.130 E(IMPR)=68.315 E(VDW )=1413.793 E(ELEC)=-21503.300 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=23.036 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16972.807 grad(E)=0.598 E(BOND)=550.269 E(ANGL)=238.104 | | E(DIHE)=2231.137 E(IMPR)=68.044 E(VDW )=1415.481 E(ELEC)=-21505.701 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=23.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16972.852 grad(E)=0.723 E(BOND)=550.283 E(ANGL)=238.157 | | E(DIHE)=2231.140 E(IMPR)=68.094 E(VDW )=1415.908 E(ELEC)=-21506.300 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=23.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-16973.431 grad(E)=1.104 E(BOND)=550.357 E(ANGL)=238.299 | | E(DIHE)=2231.053 E(IMPR)=68.303 E(VDW )=1417.769 E(ELEC)=-21509.033 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=22.980 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16973.553 grad(E)=0.750 E(BOND)=550.288 E(ANGL)=238.226 | | E(DIHE)=2231.077 E(IMPR)=68.036 E(VDW )=1417.217 E(ELEC)=-21508.230 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=22.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.398 grad(E)=0.535 E(BOND)=550.292 E(ANGL)=238.095 | | E(DIHE)=2231.078 E(IMPR)=67.777 E(VDW )=1418.512 E(ELEC)=-21509.939 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=22.960 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16974.435 grad(E)=0.645 E(BOND)=550.341 E(ANGL)=238.090 | | E(DIHE)=2231.080 E(IMPR)=67.805 E(VDW )=1418.848 E(ELEC)=-21510.376 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=22.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16975.165 grad(E)=0.630 E(BOND)=550.152 E(ANGL)=237.687 | | E(DIHE)=2231.186 E(IMPR)=67.694 E(VDW )=1420.137 E(ELEC)=-21511.801 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=22.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16975.176 grad(E)=0.712 E(BOND)=550.142 E(ANGL)=237.642 | | E(DIHE)=2231.201 E(IMPR)=67.738 E(VDW )=1420.317 E(ELEC)=-21511.998 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=22.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.086 grad(E)=0.494 E(BOND)=550.064 E(ANGL)=237.164 | | E(DIHE)=2231.252 E(IMPR)=67.724 E(VDW )=1421.830 E(ELEC)=-21513.948 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=22.906 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16976.135 grad(E)=0.604 E(BOND)=550.100 E(ANGL)=237.065 | | E(DIHE)=2231.269 E(IMPR)=67.827 E(VDW )=1422.280 E(ELEC)=-21514.519 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=22.900 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16977.053 grad(E)=0.472 E(BOND)=550.536 E(ANGL)=236.967 | | E(DIHE)=2231.138 E(IMPR)=67.903 E(VDW )=1423.622 E(ELEC)=-21517.057 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=22.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16977.165 grad(E)=0.639 E(BOND)=550.857 E(ANGL)=236.989 | | E(DIHE)=2231.077 E(IMPR)=68.085 E(VDW )=1424.291 E(ELEC)=-21518.304 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=22.870 | | 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= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-16977.794 grad(E)=1.050 E(BOND)=551.803 E(ANGL)=236.720 | | E(DIHE)=2231.038 E(IMPR)=68.536 E(VDW )=1426.312 E(ELEC)=-21522.025 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=22.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-16977.906 grad(E)=0.734 E(BOND)=551.483 E(ANGL)=236.758 | | E(DIHE)=2231.047 E(IMPR)=68.225 E(VDW )=1425.742 E(ELEC)=-21520.986 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16978.664 grad(E)=0.620 E(BOND)=551.933 E(ANGL)=236.338 | | E(DIHE)=2231.050 E(IMPR)=68.358 E(VDW )=1427.203 E(ELEC)=-21523.380 | | E(HARM)=0.000 E(CDIH)=7.003 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16978.665 grad(E)=0.634 E(BOND)=551.947 E(ANGL)=236.331 | | E(DIHE)=2231.050 E(IMPR)=68.372 E(VDW )=1427.237 E(ELEC)=-21523.435 | | E(HARM)=0.000 E(CDIH)=7.004 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16979.461 grad(E)=0.442 E(BOND)=552.007 E(ANGL)=236.001 | | E(DIHE)=2231.129 E(IMPR)=68.190 E(VDW )=1428.341 E(ELEC)=-21524.996 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=22.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16979.621 grad(E)=0.605 E(BOND)=552.171 E(ANGL)=235.845 | | E(DIHE)=2231.188 E(IMPR)=68.241 E(VDW )=1429.112 E(ELEC)=-21526.069 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=22.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16980.329 grad(E)=0.854 E(BOND)=552.556 E(ANGL)=235.806 | | E(DIHE)=2231.102 E(IMPR)=68.385 E(VDW )=1430.693 E(ELEC)=-21528.730 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=22.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-16980.354 grad(E)=0.713 E(BOND)=552.466 E(ANGL)=235.792 | | E(DIHE)=2231.114 E(IMPR)=68.280 E(VDW )=1430.442 E(ELEC)=-21528.313 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=22.772 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.099 grad(E)=0.629 E(BOND)=552.821 E(ANGL)=236.021 | | E(DIHE)=2231.080 E(IMPR)=68.083 E(VDW )=1431.762 E(ELEC)=-21530.655 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=22.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16981.099 grad(E)=0.638 E(BOND)=552.829 E(ANGL)=236.026 | | E(DIHE)=2231.079 E(IMPR)=68.086 E(VDW )=1431.781 E(ELEC)=-21530.688 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=22.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.766 grad(E)=0.660 E(BOND)=552.746 E(ANGL)=236.097 | | E(DIHE)=2231.118 E(IMPR)=68.042 E(VDW )=1432.889 E(ELEC)=-21532.382 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=22.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16981.777 grad(E)=0.747 E(BOND)=552.751 E(ANGL)=236.116 | | E(DIHE)=2231.124 E(IMPR)=68.088 E(VDW )=1433.044 E(ELEC)=-21532.615 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=22.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.531 grad(E)=0.513 E(BOND)=552.468 E(ANGL)=236.108 | | E(DIHE)=2231.107 E(IMPR)=67.989 E(VDW )=1434.317 E(ELEC)=-21534.207 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=22.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16982.541 grad(E)=0.571 E(BOND)=552.453 E(ANGL)=236.120 | | E(DIHE)=2231.106 E(IMPR)=68.025 E(VDW )=1434.483 E(ELEC)=-21534.411 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=22.697 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.189 grad(E)=0.405 E(BOND)=551.997 E(ANGL)=236.044 | | E(DIHE)=2231.066 E(IMPR)=67.912 E(VDW )=1435.283 E(ELEC)=-21535.186 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=22.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.350 grad(E)=0.569 E(BOND)=551.745 E(ANGL)=236.053 | | E(DIHE)=2231.040 E(IMPR)=67.973 E(VDW )=1435.937 E(ELEC)=-21535.807 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=22.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16983.790 grad(E)=0.973 E(BOND)=551.463 E(ANGL)=236.119 | | E(DIHE)=2231.090 E(IMPR)=68.169 E(VDW )=1437.339 E(ELEC)=-21537.652 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=22.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-16983.903 grad(E)=0.645 E(BOND)=551.503 E(ANGL)=236.068 | | E(DIHE)=2231.072 E(IMPR)=67.945 E(VDW )=1436.898 E(ELEC)=-21537.079 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=22.658 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.548 grad(E)=0.500 E(BOND)=551.487 E(ANGL)=236.269 | | E(DIHE)=2231.068 E(IMPR)=67.874 E(VDW )=1437.841 E(ELEC)=-21538.722 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=22.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16984.566 grad(E)=0.585 E(BOND)=551.508 E(ANGL)=236.325 | | E(DIHE)=2231.068 E(IMPR)=67.924 E(VDW )=1438.029 E(ELEC)=-21539.045 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=22.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16985.280 grad(E)=0.436 E(BOND)=551.545 E(ANGL)=236.474 | | E(DIHE)=2231.005 E(IMPR)=67.956 E(VDW )=1438.916 E(ELEC)=-21540.772 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=22.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16985.356 grad(E)=0.575 E(BOND)=551.631 E(ANGL)=236.585 | | E(DIHE)=2230.982 E(IMPR)=68.087 E(VDW )=1439.322 E(ELEC)=-21541.549 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=22.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16986.029 grad(E)=0.741 E(BOND)=551.711 E(ANGL)=236.295 | | E(DIHE)=2230.978 E(IMPR)=68.303 E(VDW )=1440.665 E(ELEC)=-21543.597 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=22.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16986.039 grad(E)=0.659 E(BOND)=551.682 E(ANGL)=236.314 | | E(DIHE)=2230.977 E(IMPR)=68.236 E(VDW )=1440.521 E(ELEC)=-21543.380 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=22.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16986.623 grad(E)=0.645 E(BOND)=551.923 E(ANGL)=236.008 | | E(DIHE)=2230.981 E(IMPR)=68.253 E(VDW )=1441.789 E(ELEC)=-21545.188 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=22.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16986.635 grad(E)=0.557 E(BOND)=551.874 E(ANGL)=236.034 | | E(DIHE)=2230.980 E(IMPR)=68.199 E(VDW )=1441.627 E(ELEC)=-21544.959 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=22.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16987.227 grad(E)=0.404 E(BOND)=552.113 E(ANGL)=235.792 | | E(DIHE)=2230.940 E(IMPR)=68.098 E(VDW )=1442.440 E(ELEC)=-21546.178 | | E(HARM)=0.000 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=22.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16987.333 grad(E)=0.559 E(BOND)=552.343 E(ANGL)=235.691 | | E(DIHE)=2230.918 E(IMPR)=68.160 E(VDW )=1442.963 E(ELEC)=-21546.950 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=22.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16987.689 grad(E)=0.939 E(BOND)=552.915 E(ANGL)=235.701 | | E(DIHE)=2230.929 E(IMPR)=68.312 E(VDW )=1444.253 E(ELEC)=-21549.275 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=22.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-16987.801 grad(E)=0.603 E(BOND)=552.688 E(ANGL)=235.672 | | E(DIHE)=2230.924 E(IMPR)=68.106 E(VDW )=1443.827 E(ELEC)=-21548.514 | | E(HARM)=0.000 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=22.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.338 grad(E)=0.493 E(BOND)=552.914 E(ANGL)=235.823 | | E(DIHE)=2230.979 E(IMPR)=67.926 E(VDW )=1444.668 E(ELEC)=-21550.106 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=22.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16988.349 grad(E)=0.567 E(BOND)=552.971 E(ANGL)=235.860 | | E(DIHE)=2230.989 E(IMPR)=67.942 E(VDW )=1444.812 E(ELEC)=-21550.376 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=22.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.859 grad(E)=0.534 E(BOND)=552.956 E(ANGL)=236.020 | | E(DIHE)=2230.964 E(IMPR)=67.818 E(VDW )=1445.665 E(ELEC)=-21551.690 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=22.472 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16988.861 grad(E)=0.564 E(BOND)=552.961 E(ANGL)=236.032 | | E(DIHE)=2230.963 E(IMPR)=67.828 E(VDW )=1445.714 E(ELEC)=-21551.764 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=22.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16989.414 grad(E)=0.481 E(BOND)=552.754 E(ANGL)=236.038 | | E(DIHE)=2230.877 E(IMPR)=67.818 E(VDW )=1446.579 E(ELEC)=-21552.815 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=22.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16989.419 grad(E)=0.528 E(BOND)=552.744 E(ANGL)=236.047 | | E(DIHE)=2230.868 E(IMPR)=67.848 E(VDW )=1446.671 E(ELEC)=-21552.925 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=22.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16990.019 grad(E)=0.427 E(BOND)=552.534 E(ANGL)=235.821 | | E(DIHE)=2230.920 E(IMPR)=67.922 E(VDW )=1447.466 E(ELEC)=-21553.950 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=22.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16990.051 grad(E)=0.528 E(BOND)=552.514 E(ANGL)=235.781 | | E(DIHE)=2230.936 E(IMPR)=68.011 E(VDW )=1447.696 E(ELEC)=-21554.241 | | E(HARM)=0.000 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=22.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-16990.448 grad(E)=0.839 E(BOND)=552.490 E(ANGL)=235.668 | | E(DIHE)=2230.912 E(IMPR)=68.364 E(VDW )=1448.668 E(ELEC)=-21555.802 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=22.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-16990.511 grad(E)=0.595 E(BOND)=552.465 E(ANGL)=235.678 | | E(DIHE)=2230.918 E(IMPR)=68.157 E(VDW )=1448.403 E(ELEC)=-21555.382 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=22.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.039 grad(E)=0.411 E(BOND)=552.485 E(ANGL)=235.792 | | E(DIHE)=2230.861 E(IMPR)=68.038 E(VDW )=1449.077 E(ELEC)=-21556.560 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=22.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16991.051 grad(E)=0.471 E(BOND)=552.508 E(ANGL)=235.824 | | E(DIHE)=2230.852 E(IMPR)=68.062 E(VDW )=1449.195 E(ELEC)=-21556.764 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=22.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.542 grad(E)=0.346 E(BOND)=552.365 E(ANGL)=235.879 | | E(DIHE)=2230.883 E(IMPR)=67.921 E(VDW )=1449.641 E(ELEC)=-21557.486 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=22.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-16991.670 grad(E)=0.498 E(BOND)=552.340 E(ANGL)=235.982 | | E(DIHE)=2230.912 E(IMPR)=67.918 E(VDW )=1450.017 E(ELEC)=-21558.082 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=22.328 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-16991.873 grad(E)=0.973 E(BOND)=552.247 E(ANGL)=235.968 | | E(DIHE)=2231.002 E(IMPR)=68.126 E(VDW )=1450.821 E(ELEC)=-21559.296 | | E(HARM)=0.000 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=22.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-16992.040 grad(E)=0.546 E(BOND)=552.243 E(ANGL)=235.948 | | E(DIHE)=2230.965 E(IMPR)=67.868 E(VDW )=1450.495 E(ELEC)=-21558.810 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=22.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16992.490 grad(E)=0.422 E(BOND)=552.223 E(ANGL)=235.849 | | E(DIHE)=2231.014 E(IMPR)=67.740 E(VDW )=1450.947 E(ELEC)=-21559.564 | | E(HARM)=0.000 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=22.383 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16992.512 grad(E)=0.516 E(BOND)=552.243 E(ANGL)=235.839 | | E(DIHE)=2231.028 E(IMPR)=67.761 E(VDW )=1451.072 E(ELEC)=-21559.769 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16992.881 grad(E)=0.570 E(BOND)=552.419 E(ANGL)=235.760 | | E(DIHE)=2231.040 E(IMPR)=67.772 E(VDW )=1451.539 E(ELEC)=-21560.813 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=22.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16992.887 grad(E)=0.503 E(BOND)=552.392 E(ANGL)=235.764 | | E(DIHE)=2231.038 E(IMPR)=67.739 E(VDW )=1451.486 E(ELEC)=-21560.697 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=22.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.344 grad(E)=0.344 E(BOND)=552.661 E(ANGL)=235.684 | | E(DIHE)=2231.014 E(IMPR)=67.777 E(VDW )=1451.826 E(ELEC)=-21561.751 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=22.427 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16993.385 grad(E)=0.438 E(BOND)=552.812 E(ANGL)=235.679 | | E(DIHE)=2231.006 E(IMPR)=67.859 E(VDW )=1451.965 E(ELEC)=-21562.171 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=22.431 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16993.862 grad(E)=0.361 E(BOND)=553.101 E(ANGL)=235.365 | | E(DIHE)=2231.070 E(IMPR)=67.974 E(VDW )=1452.263 E(ELEC)=-21563.062 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=22.427 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16993.897 grad(E)=0.463 E(BOND)=553.245 E(ANGL)=235.279 | | E(DIHE)=2231.096 E(IMPR)=68.074 E(VDW )=1452.371 E(ELEC)=-21563.376 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=22.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16994.240 grad(E)=0.702 E(BOND)=553.452 E(ANGL)=235.066 | | E(DIHE)=2231.130 E(IMPR)=68.233 E(VDW )=1452.737 E(ELEC)=-21564.234 | | E(HARM)=0.000 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=22.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16994.282 grad(E)=0.515 E(BOND)=553.375 E(ANGL)=235.101 | | E(DIHE)=2231.121 E(IMPR)=68.115 E(VDW )=1452.645 E(ELEC)=-21564.022 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=22.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.649 grad(E)=0.473 E(BOND)=553.368 E(ANGL)=235.016 | | E(DIHE)=2231.052 E(IMPR)=68.189 E(VDW )=1452.902 E(ELEC)=-21564.569 | | E(HARM)=0.000 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=22.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16994.650 grad(E)=0.451 E(BOND)=553.365 E(ANGL)=235.017 | | E(DIHE)=2231.055 E(IMPR)=68.175 E(VDW )=1452.890 E(ELEC)=-21564.545 | | E(HARM)=0.000 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=22.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.056 grad(E)=0.311 E(BOND)=553.237 E(ANGL)=235.018 | | E(DIHE)=2231.069 E(IMPR)=68.095 E(VDW )=1453.105 E(ELEC)=-21564.995 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=22.458 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.153 grad(E)=0.427 E(BOND)=553.209 E(ANGL)=235.064 | | E(DIHE)=2231.082 E(IMPR)=68.124 E(VDW )=1453.277 E(ELEC)=-21565.343 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=22.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16995.513 grad(E)=0.639 E(BOND)=553.037 E(ANGL)=235.130 | | E(DIHE)=2231.141 E(IMPR)=68.208 E(VDW )=1453.542 E(ELEC)=-21565.980 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=22.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16995.527 grad(E)=0.528 E(BOND)=553.049 E(ANGL)=235.108 | | E(DIHE)=2231.131 E(IMPR)=68.150 E(VDW )=1453.497 E(ELEC)=-21565.875 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=22.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.901 grad(E)=0.433 E(BOND)=552.989 E(ANGL)=235.017 | | E(DIHE)=2231.144 E(IMPR)=68.101 E(VDW )=1453.660 E(ELEC)=-21566.209 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=22.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.901 grad(E)=0.432 E(BOND)=552.989 E(ANGL)=235.017 | | E(DIHE)=2231.144 E(IMPR)=68.100 E(VDW )=1453.659 E(ELEC)=-21566.208 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=22.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.214 grad(E)=0.401 E(BOND)=552.944 E(ANGL)=234.873 | | E(DIHE)=2231.115 E(IMPR)=68.067 E(VDW )=1453.701 E(ELEC)=-21566.324 | | E(HARM)=0.000 E(CDIH)=6.895 E(NCS )=0.000 E(NOE )=22.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16996.236 grad(E)=0.517 E(BOND)=552.947 E(ANGL)=234.835 | | E(DIHE)=2231.105 E(IMPR)=68.108 E(VDW )=1453.716 E(ELEC)=-21566.363 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=22.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.592 grad(E)=0.381 E(BOND)=552.973 E(ANGL)=234.814 | | E(DIHE)=2231.074 E(IMPR)=67.993 E(VDW )=1453.727 E(ELEC)=-21566.594 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=22.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16996.593 grad(E)=0.405 E(BOND)=552.981 E(ANGL)=234.816 | | E(DIHE)=2231.072 E(IMPR)=67.998 E(VDW )=1453.728 E(ELEC)=-21566.609 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=22.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.903 grad(E)=0.326 E(BOND)=552.947 E(ANGL)=234.951 | | E(DIHE)=2231.053 E(IMPR)=67.985 E(VDW )=1453.683 E(ELEC)=-21566.897 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=22.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16996.967 grad(E)=0.477 E(BOND)=552.965 E(ANGL)=235.071 | | E(DIHE)=2231.041 E(IMPR)=68.057 E(VDW )=1453.654 E(ELEC)=-21567.099 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=22.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16997.285 grad(E)=0.494 E(BOND)=553.114 E(ANGL)=235.438 | | E(DIHE)=2230.984 E(IMPR)=68.128 E(VDW )=1453.476 E(ELEC)=-21567.688 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=22.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16997.292 grad(E)=0.425 E(BOND)=553.084 E(ANGL)=235.383 | | E(DIHE)=2230.991 E(IMPR)=68.089 E(VDW )=1453.499 E(ELEC)=-21567.611 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=22.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16997.639 grad(E)=0.310 E(BOND)=553.192 E(ANGL)=235.389 | | E(DIHE)=2230.994 E(IMPR)=68.109 E(VDW )=1453.311 E(ELEC)=-21567.896 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=22.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16997.684 grad(E)=0.415 E(BOND)=553.282 E(ANGL)=235.416 | | E(DIHE)=2230.997 E(IMPR)=68.187 E(VDW )=1453.218 E(ELEC)=-21568.039 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=22.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16998.053 grad(E)=0.426 E(BOND)=553.294 E(ANGL)=235.319 | | E(DIHE)=2230.992 E(IMPR)=68.249 E(VDW )=1452.898 E(ELEC)=-21568.050 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=22.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16998.053 grad(E)=0.421 E(BOND)=553.293 E(ANGL)=235.320 | | E(DIHE)=2230.992 E(IMPR)=68.246 E(VDW )=1452.901 E(ELEC)=-21568.050 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=22.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-16998.282 grad(E)=0.644 E(BOND)=553.155 E(ANGL)=235.316 | | E(DIHE)=2230.957 E(IMPR)=68.433 E(VDW )=1452.603 E(ELEC)=-21567.925 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=22.338 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-16998.321 grad(E)=0.453 E(BOND)=553.174 E(ANGL)=235.305 | | E(DIHE)=2230.966 E(IMPR)=68.314 E(VDW )=1452.684 E(ELEC)=-21567.960 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=22.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.652 grad(E)=0.302 E(BOND)=553.097 E(ANGL)=235.318 | | E(DIHE)=2231.003 E(IMPR)=68.286 E(VDW )=1452.433 E(ELEC)=-21567.927 | | E(HARM)=0.000 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=22.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16998.672 grad(E)=0.370 E(BOND)=553.095 E(ANGL)=235.337 | | E(DIHE)=2231.016 E(IMPR)=68.318 E(VDW )=1452.356 E(ELEC)=-21567.915 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=22.313 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.982 grad(E)=0.322 E(BOND)=553.166 E(ANGL)=235.217 | | E(DIHE)=2231.122 E(IMPR)=68.348 E(VDW )=1452.060 E(ELEC)=-21568.010 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=22.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-16999.019 grad(E)=0.443 E(BOND)=553.236 E(ANGL)=235.180 | | E(DIHE)=2231.175 E(IMPR)=68.414 E(VDW )=1451.917 E(ELEC)=-21568.055 | | E(HARM)=0.000 E(CDIH)=6.837 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.149 grad(E)=0.713 E(BOND)=553.207 E(ANGL)=235.118 | | E(DIHE)=2231.304 E(IMPR)=68.522 E(VDW )=1451.481 E(ELEC)=-21567.895 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=22.248 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-16999.233 grad(E)=0.404 E(BOND)=553.198 E(ANGL)=235.130 | | E(DIHE)=2231.254 E(IMPR)=68.382 E(VDW )=1451.648 E(ELEC)=-21567.957 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=22.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.495 grad(E)=0.285 E(BOND)=552.925 E(ANGL)=235.127 | | E(DIHE)=2231.257 E(IMPR)=68.333 E(VDW )=1451.421 E(ELEC)=-21567.654 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=22.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16999.572 grad(E)=0.402 E(BOND)=552.724 E(ANGL)=235.153 | | E(DIHE)=2231.260 E(IMPR)=68.366 E(VDW )=1451.218 E(ELEC)=-21567.377 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=22.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-16999.851 grad(E)=0.487 E(BOND)=552.328 E(ANGL)=235.164 | | E(DIHE)=2231.244 E(IMPR)=68.470 E(VDW )=1450.766 E(ELEC)=-21566.879 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=22.217 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16999.859 grad(E)=0.413 E(BOND)=552.375 E(ANGL)=235.156 | | E(DIHE)=2231.246 E(IMPR)=68.425 E(VDW )=1450.830 E(ELEC)=-21566.951 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=22.220 | | 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 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.503 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.203 E(NOE)= 2.056 ========== spectrum 1 restraint 1176 ========== set-i-atoms 55 LYS HD1 55 LYS HD2 set-j-atoms 64 THR HN R= 6.588 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.208 E(NOE)= 2.172 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 24 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.467 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.068 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.178 E(NOE)= 1.581 ========== spectrum 1 restraint 79 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.735 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 83 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.083 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.133 E(NOE)= 0.888 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.674 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.154 E(NOE)= 1.190 ========== spectrum 1 restraint 126 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.503 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.203 E(NOE)= 2.056 ========== spectrum 1 restraint 225 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 6.943 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 402 ========== set-i-atoms 52 VAL HB set-j-atoms 63 LEU HD11 63 LEU HD12 63 LEU HD13 R= 6.445 NOE= 0.00 (- 0.00/+ 6.34) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 643 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.391 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.161 E(NOE)= 1.299 ========== spectrum 1 restraint 664 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.625 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 703 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.015 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 954 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.489 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 962 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.815 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.175 E(NOE)= 1.534 ========== spectrum 1 restraint 1176 ========== set-i-atoms 55 LYS HD1 55 LYS HD2 set-j-atoms 64 THR HN R= 6.588 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.208 E(NOE)= 2.172 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 14 of 1294 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 14 of 1294 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.185317E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.883 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.883028 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 50 C | 51 N ) 1.279 1.329 -0.050 0.626 250.000 ( 52 C | 53 N ) 1.275 1.329 -0.054 0.740 250.000 ( 55 N | 55 CA ) 1.406 1.458 -0.052 0.678 250.000 ( 56 C | 57 N ) 1.252 1.329 -0.077 1.498 250.000 ( 61 CB | 61 CG1 ) 1.468 1.521 -0.053 0.691 250.000 ( 61 C | 62 N ) 1.275 1.329 -0.054 0.733 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187046E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ3 ) 114.495 109.469 5.026 0.385 50.000 ( 13 C | 14 N | 14 HN ) 124.960 119.249 5.711 0.497 50.000 ( 21 CB | 21 OG | 21 HG ) 104.361 109.497 -5.136 0.402 50.000 ( 26 N | 26 CA | 26 HA ) 102.721 108.051 -5.329 0.433 50.000 ( 35 N | 35 CA | 35 C ) 106.891 111.908 -5.017 1.917 250.000 ( 45 CZ | 45 OH | 45 HH ) 102.640 109.498 -6.858 0.716 50.000 ( 54 N | 54 CA | 54 C ) 105.413 111.140 -5.726 2.497 250.000 ( 56 N | 56 CA | 56 C ) 102.622 111.140 -8.518 5.525 250.000 ( 56 CA | 56 CB | 56 HB2 ) 103.413 109.283 -5.870 0.525 50.000 ( 56 CD | 56 CE | 56 HE1 ) 114.681 108.724 5.957 0.540 50.000 ( 87 N | 87 CA | 87 C ) 105.269 111.140 -5.870 2.624 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.149 120.002 -5.853 0.522 50.000 ( 89 HN | 89 N | 89 CA ) 114.181 119.237 -5.056 0.389 50.000 ( 89 N | 89 CA | 89 C ) 103.563 111.140 -7.577 4.372 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.461 120.002 -5.541 0.468 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.101 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10061 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.542 180.000 -7.458 1.694 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.214 180.000 5.786 1.020 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.904 180.000 -5.096 0.791 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.652 180.000 -6.348 1.228 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.920 180.000 -5.080 0.786 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) 172.553 180.000 7.447 1.689 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.484 180.000 8.516 2.209 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 166.768 180.000 13.232 5.334 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.131 180.000 -6.869 1.437 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -173.775 180.000 -6.225 1.180 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.625 180.000 5.375 0.880 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 174.691 180.000 5.309 0.859 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 170.910 180.000 9.090 2.517 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.964 180.000 -5.036 0.773 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.864 180.000 -6.136 1.147 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.944 180.000 -5.056 0.779 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.848 180.000 6.152 1.153 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 172.721 180.000 7.279 1.614 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -173.861 180.000 -6.139 1.148 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.275 180.000 5.725 0.998 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 172.910 180.000 7.090 1.531 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.388 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.38823 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($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 4785 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4785 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 177094 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3490.743 grad(E)=2.775 E(BOND)=58.947 E(ANGL)=195.217 | | E(DIHE)=446.249 E(IMPR)=68.425 E(VDW )=-463.940 E(ELEC)=-3824.702 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=22.220 | | 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 | ------------------------------------------------------------------------------- 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 4785 ASSFIL: file /u/volkman/at1g16640/9valid/9/refined_input/refined_12.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= 4785 current= 0 HEAP: maximum use= 2316165 current use= 822672 X-PLOR: total CPU time= 886.6700 s X-PLOR: entry time at 09:06:17 28-Dec-04 X-PLOR: exit time at 09:21:05 28-Dec-04