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 10:24:09 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_15.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 6205.24 COOR>REMARK E-NOE_restraints: 39.3721 COOR>REMARK E-CDIH_restraints: 5.65843 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.438737E-02 COOR>REMARK RMS-CDIH_restraints: 0.803109 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 3 5 19 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:49 created by user: COOR>ATOM 1 HA MET 1 1.595 -0.682 -1.932 1.00 0.00 COOR>ATOM 2 CB MET 1 2.069 1.408 -1.844 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.279000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.700000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.872000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.379000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.293000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.957000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(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= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(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= 1737(MAXA= 36000) NBOND= 1741(MAXB= 36000) NTHETA= 3084(MAXT= 36000) NGRP= 124(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= 2385(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 3300(MAXT= 36000) NGRP= 340(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= 1737(MAXA= 36000) NBOND= 1741(MAXB= 36000) NTHETA= 3084(MAXT= 36000) NGRP= 124(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= 2385(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 3300(MAXT= 36000) NGRP= 340(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= 2058(MAXA= 36000) NBOND= 1955(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 231(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= 2706(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 3407(MAXT= 36000) NGRP= 447(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= 2247(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 294(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= 2895(MAXA= 36000) NBOND= 2513(MAXB= 36000) NTHETA= 3470(MAXT= 36000) NGRP= 510(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= 2250(MAXA= 36000) NBOND= 2083(MAXB= 36000) NTHETA= 3255(MAXT= 36000) NGRP= 295(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= 2898(MAXA= 36000) NBOND= 2515(MAXB= 36000) NTHETA= 3471(MAXT= 36000) NGRP= 511(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= 2265(MAXA= 36000) NBOND= 2093(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 300(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= 2913(MAXA= 36000) NBOND= 2525(MAXB= 36000) NTHETA= 3476(MAXT= 36000) NGRP= 516(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= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(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= 3009(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3508(MAXT= 36000) NGRP= 548(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= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(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= 3150(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 3555(MAXT= 36000) NGRP= 595(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= 2658(MAXA= 36000) NBOND= 2355(MAXB= 36000) NTHETA= 3391(MAXT= 36000) NGRP= 431(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= 3306(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 3607(MAXT= 36000) NGRP= 647(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3483(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 3666(MAXT= 36000) NGRP= 706(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= 2850(MAXA= 36000) NBOND= 2483(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 495(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= 3498(MAXA= 36000) NBOND= 2915(MAXB= 36000) NTHETA= 3671(MAXT= 36000) NGRP= 711(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= 3033(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 3516(MAXT= 36000) NGRP= 556(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= 3681(MAXA= 36000) NBOND= 3037(MAXB= 36000) NTHETA= 3732(MAXT= 36000) NGRP= 772(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= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(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= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3201(MAXA= 36000) NBOND= 2717(MAXB= 36000) NTHETA= 3572(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3849(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 3788(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(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= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3333(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3981(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3522(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 3679(MAXT= 36000) NGRP= 719(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= 4170(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 935(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= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(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= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(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= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(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= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(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= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(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= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(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= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(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= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(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= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(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= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(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= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(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= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(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= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(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= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(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= 3864(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 833(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= 4512(MAXA= 36000) NBOND= 3591(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1049(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= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 4269(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 968(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= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4458(MAXA= 36000) NBOND= 3555(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 1031(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= 5106(MAXA= 36000) NBOND= 3987(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 1247(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= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(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= 5163(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1266(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= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(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= 5163(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4569(MAXA= 36000) NBOND= 3629(MAXB= 36000) NTHETA= 4028(MAXT= 36000) NGRP= 1068(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5217(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4244(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4698(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 4071(MAXT= 36000) NGRP= 1111(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= 5346(MAXA= 36000) NBOND= 4147(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 1327(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5352(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 1329(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= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(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= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(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= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(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= 4734(MAXA= 36000) NBOND= 3739(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 1123(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= 5382(MAXA= 36000) NBOND= 4171(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 1339(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(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 4764 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 3 atoms have been selected out of 4764 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 1 atoms have been selected out of 4764 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4764 SELRPN: 2 atoms have been selected out of 4764 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4764 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 4764 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4764 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4764 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4764 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3087 atoms have been selected out of 4764 SELRPN: 3087 atoms have been selected out of 4764 SELRPN: 3087 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4764 SELRPN: 1677 atoms have been selected out of 4764 SELRPN: 1677 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9261 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12484 exclusions, 4287 interactions(1-4) and 8197 GB exclusions NBONDS: found 460895 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8499.455 grad(E)=16.753 E(BOND)=223.364 E(ANGL)=252.813 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=986.106 E(ELEC)=-10769.997 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8586.649 grad(E)=15.667 E(BOND)=228.542 E(ANGL)=260.478 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=977.501 E(ELEC)=-10861.429 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8695.515 grad(E)=15.371 E(BOND)=303.767 E(ANGL)=368.682 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=953.507 E(ELEC)=-11129.730 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8841.205 grad(E)=14.601 E(BOND)=411.691 E(ANGL)=302.079 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=933.857 E(ELEC)=-11297.091 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8905.716 grad(E)=14.836 E(BOND)=617.449 E(ANGL)=260.637 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=912.004 E(ELEC)=-11504.065 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9113.383 grad(E)=14.567 E(BOND)=654.134 E(ANGL)=262.963 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=911.614 E(ELEC)=-11750.353 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9245.291 grad(E)=15.825 E(BOND)=923.776 E(ANGL)=282.250 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=924.772 E(ELEC)=-12184.349 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9568.136 grad(E)=17.868 E(BOND)=797.883 E(ANGL)=341.738 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=965.230 E(ELEC)=-12481.246 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9569.405 grad(E)=17.470 E(BOND)=798.148 E(ANGL)=327.247 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=961.179 E(ELEC)=-12464.238 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9917.729 grad(E)=16.104 E(BOND)=760.146 E(ANGL)=317.815 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=999.738 E(ELEC)=-12803.687 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9918.021 grad(E)=15.999 E(BOND)=757.963 E(ANGL)=312.410 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=997.877 E(ELEC)=-12794.530 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10050.687 grad(E)=15.194 E(BOND)=542.136 E(ANGL)=298.881 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=982.730 E(ELEC)=-12682.694 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10059.257 grad(E)=14.616 E(BOND)=572.772 E(ANGL)=279.416 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=985.295 E(ELEC)=-12704.999 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10121.248 grad(E)=14.275 E(BOND)=496.545 E(ANGL)=264.071 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=981.603 E(ELEC)=-12671.726 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10138.547 grad(E)=14.540 E(BOND)=448.794 E(ANGL)=268.116 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=978.844 E(ELEC)=-12642.560 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10190.276 grad(E)=14.838 E(BOND)=391.127 E(ANGL)=343.761 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=961.381 E(ELEC)=-12694.804 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10194.134 grad(E)=14.501 E(BOND)=400.511 E(ANGL)=316.373 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=964.618 E(ELEC)=-12683.896 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10276.510 grad(E)=14.387 E(BOND)=364.615 E(ANGL)=312.316 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=957.609 E(ELEC)=-12719.309 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10355.995 grad(E)=15.060 E(BOND)=370.893 E(ANGL)=312.761 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=952.882 E(ELEC)=-12800.791 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10522.966 grad(E)=15.466 E(BOND)=501.329 E(ANGL)=293.831 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=934.916 E(ELEC)=-13061.301 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10523.152 grad(E)=15.542 E(BOND)=508.297 E(ANGL)=295.856 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=934.777 E(ELEC)=-13070.342 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461138 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10607.327 grad(E)=15.051 E(BOND)=769.476 E(ANGL)=291.265 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=909.293 E(ELEC)=-13385.620 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10635.127 grad(E)=14.305 E(BOND)=655.913 E(ANGL)=265.866 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=915.670 E(ELEC)=-13280.835 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10671.793 grad(E)=14.175 E(BOND)=610.703 E(ANGL)=266.178 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=913.426 E(ELEC)=-13270.361 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10700.151 grad(E)=14.442 E(BOND)=556.546 E(ANGL)=275.593 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=909.832 E(ELEC)=-13250.381 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10751.416 grad(E)=14.900 E(BOND)=481.535 E(ANGL)=303.991 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=920.000 E(ELEC)=-13265.200 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10754.246 grad(E)=14.579 E(BOND)=492.302 E(ANGL)=289.952 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=917.631 E(ELEC)=-13262.390 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10829.287 grad(E)=14.415 E(BOND)=463.540 E(ANGL)=293.928 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=942.552 E(ELEC)=-13337.567 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10842.077 grad(E)=14.638 E(BOND)=468.508 E(ANGL)=305.015 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=963.763 E(ELEC)=-13387.622 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10844.695 grad(E)=15.991 E(BOND)=453.491 E(ANGL)=320.882 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=979.850 E(ELEC)=-13407.176 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-10885.950 grad(E)=14.323 E(BOND)=454.929 E(ANGL)=276.932 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=971.274 E(ELEC)=-13397.344 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10929.035 grad(E)=14.173 E(BOND)=469.449 E(ANGL)=272.932 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=977.413 E(ELEC)=-13457.088 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10987.518 grad(E)=14.578 E(BOND)=582.265 E(ANGL)=286.384 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1006.076 E(ELEC)=-13670.503 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-11036.945 grad(E)=15.201 E(BOND)=713.364 E(ANGL)=306.643 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1065.395 E(ELEC)=-13930.606 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11054.537 grad(E)=14.538 E(BOND)=650.623 E(ANGL)=283.188 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1040.307 E(ELEC)=-13836.914 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461525 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11140.212 grad(E)=14.339 E(BOND)=574.700 E(ANGL)=271.194 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1076.216 E(ELEC)=-13870.580 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11143.170 grad(E)=14.518 E(BOND)=566.289 E(ANGL)=275.021 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1085.795 E(ELEC)=-13878.534 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-11198.943 grad(E)=14.622 E(BOND)=432.015 E(ANGL)=301.500 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1073.311 E(ELEC)=-13814.028 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11205.181 grad(E)=14.348 E(BOND)=453.496 E(ANGL)=286.555 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1076.005 E(ELEC)=-13829.496 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11230.966 grad(E)=14.494 E(BOND)=430.979 E(ANGL)=303.983 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1055.231 E(ELEC)=-13829.418 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4764 X-PLOR> vector do (refx=x) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refy=y) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refz=z) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1878 atoms have been selected out of 4764 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4764 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4764 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4764 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4764 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4764 SELRPN: 0 atoms have been selected out of 4764 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14292 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12484 exclusions, 4287 interactions(1-4) and 8197 GB exclusions NBONDS: found 461576 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 =-11230.966 grad(E)=14.494 E(BOND)=430.979 E(ANGL)=303.983 | | E(DIHE)=705.741 E(IMPR)=57.488 E(VDW )=1055.231 E(ELEC)=-13829.418 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=39.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11245.297 grad(E)=14.168 E(BOND)=421.141 E(ANGL)=302.131 | | E(DIHE)=705.702 E(IMPR)=57.341 E(VDW )=1053.502 E(ELEC)=-13829.999 | | E(HARM)=0.001 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=39.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11359.590 grad(E)=11.329 E(BOND)=345.099 E(ANGL)=287.249 | | E(DIHE)=705.348 E(IMPR)=56.093 E(VDW )=1038.181 E(ELEC)=-13835.223 | | E(HARM)=0.059 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=38.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11552.531 grad(E)=6.667 E(BOND)=262.537 E(ANGL)=259.723 | | E(DIHE)=704.002 E(IMPR)=52.539 E(VDW )=983.475 E(ELEC)=-13855.141 | | E(HARM)=1.164 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=35.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11665.804 grad(E)=4.979 E(BOND)=256.620 E(ANGL)=237.349 | | E(DIHE)=702.692 E(IMPR)=48.941 E(VDW )=940.715 E(ELEC)=-13888.101 | | E(HARM)=1.720 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=31.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0004 ----------------------- | Etotal =-11758.537 grad(E)=7.010 E(BOND)=338.479 E(ANGL)=212.175 | | E(DIHE)=700.100 E(IMPR)=48.145 E(VDW )=865.839 E(ELEC)=-13954.082 | | E(HARM)=4.170 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=24.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-11953.671 grad(E)=6.358 E(BOND)=398.569 E(ANGL)=192.235 | | E(DIHE)=695.540 E(IMPR)=62.143 E(VDW )=757.600 E(ELEC)=-14090.358 | | E(HARM)=12.139 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=14.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11953.994 grad(E)=6.076 E(BOND)=391.249 E(ANGL)=191.082 | | E(DIHE)=695.714 E(IMPR)=61.478 E(VDW )=761.183 E(ELEC)=-14085.038 | | E(HARM)=11.703 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=14.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12069.903 grad(E)=6.150 E(BOND)=411.336 E(ANGL)=197.322 | | E(DIHE)=690.387 E(IMPR)=70.342 E(VDW )=682.731 E(ELEC)=-14159.341 | | E(HARM)=22.862 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=9.065 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12073.241 grad(E)=5.258 E(BOND)=394.109 E(ANGL)=192.992 | | E(DIHE)=691.136 E(IMPR)=68.841 E(VDW )=692.688 E(ELEC)=-14148.764 | | E(HARM)=20.928 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=9.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12171.955 grad(E)=4.632 E(BOND)=341.071 E(ANGL)=195.082 | | E(DIHE)=688.046 E(IMPR)=75.324 E(VDW )=654.738 E(ELEC)=-14166.157 | | E(HARM)=29.075 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=7.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12177.020 grad(E)=5.501 E(BOND)=342.656 E(ANGL)=199.717 | | E(DIHE)=687.185 E(IMPR)=77.401 E(VDW )=645.005 E(ELEC)=-14171.007 | | E(HARM)=31.844 E(CDIH)=2.931 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 461610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12259.630 grad(E)=5.359 E(BOND)=287.613 E(ANGL)=218.902 | | E(DIHE)=683.542 E(IMPR)=84.021 E(VDW )=609.445 E(ELEC)=-14197.571 | | E(HARM)=45.643 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12263.231 grad(E)=4.545 E(BOND)=284.018 E(ANGL)=212.470 | | E(DIHE)=684.143 E(IMPR)=82.630 E(VDW )=614.969 E(ELEC)=-14193.129 | | E(HARM)=42.970 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12324.525 grad(E)=4.704 E(BOND)=268.133 E(ANGL)=204.244 | | E(DIHE)=681.474 E(IMPR)=88.099 E(VDW )=588.671 E(ELEC)=-14214.663 | | E(HARM)=52.422 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=6.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12325.819 grad(E)=4.074 E(BOND)=263.471 E(ANGL)=203.391 | | E(DIHE)=681.805 E(IMPR)=87.324 E(VDW )=591.815 E(ELEC)=-14211.977 | | E(HARM)=51.124 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=6.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12390.716 grad(E)=2.980 E(BOND)=250.662 E(ANGL)=200.438 | | E(DIHE)=679.488 E(IMPR)=91.725 E(VDW )=573.109 E(ELEC)=-14255.517 | | E(HARM)=62.160 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=6.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12396.954 grad(E)=3.845 E(BOND)=259.184 E(ANGL)=203.878 | | E(DIHE)=678.556 E(IMPR)=94.119 E(VDW )=566.010 E(ELEC)=-14273.764 | | E(HARM)=67.487 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=6.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12465.209 grad(E)=3.581 E(BOND)=283.223 E(ANGL)=199.487 | | E(DIHE)=676.544 E(IMPR)=98.341 E(VDW )=548.131 E(ELEC)=-14362.706 | | E(HARM)=82.858 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12465.609 grad(E)=3.868 E(BOND)=288.818 E(ANGL)=200.270 | | E(DIHE)=676.388 E(IMPR)=98.783 E(VDW )=546.811 E(ELEC)=-14370.049 | | E(HARM)=84.276 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-12516.545 grad(E)=4.381 E(BOND)=330.750 E(ANGL)=212.054 | | E(DIHE)=673.848 E(IMPR)=101.193 E(VDW )=526.428 E(ELEC)=-14481.178 | | E(HARM)=108.807 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12520.329 grad(E)=3.383 E(BOND)=311.960 E(ANGL)=206.695 | | E(DIHE)=674.341 E(IMPR)=100.478 E(VDW )=530.175 E(ELEC)=-14458.102 | | E(HARM)=103.243 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=7.613 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12564.763 grad(E)=3.155 E(BOND)=321.226 E(ANGL)=203.437 | | E(DIHE)=673.230 E(IMPR)=101.736 E(VDW )=522.167 E(ELEC)=-14516.094 | | E(HARM)=118.879 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=8.629 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12564.933 grad(E)=3.351 E(BOND)=323.914 E(ANGL)=203.643 | | E(DIHE)=673.160 E(IMPR)=101.843 E(VDW )=521.716 E(ELEC)=-14519.902 | | E(HARM)=119.986 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=8.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12617.690 grad(E)=3.076 E(BOND)=337.711 E(ANGL)=193.145 | | E(DIHE)=672.536 E(IMPR)=96.529 E(VDW )=518.692 E(ELEC)=-14580.938 | | E(HARM)=133.014 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=9.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12619.485 grad(E)=3.700 E(BOND)=347.444 E(ANGL)=192.970 | | E(DIHE)=672.408 E(IMPR)=95.566 E(VDW )=518.267 E(ELEC)=-14594.428 | | E(HARM)=136.181 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=9.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12678.970 grad(E)=3.328 E(BOND)=332.244 E(ANGL)=201.295 | | E(DIHE)=671.484 E(IMPR)=91.711 E(VDW )=516.555 E(ELEC)=-14662.902 | | E(HARM)=158.350 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=10.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12679.345 grad(E)=3.596 E(BOND)=334.085 E(ANGL)=203.092 | | E(DIHE)=671.410 E(IMPR)=91.489 E(VDW )=516.549 E(ELEC)=-14668.796 | | E(HARM)=160.436 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=10.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12722.135 grad(E)=3.740 E(BOND)=292.641 E(ANGL)=215.149 | | E(DIHE)=669.845 E(IMPR)=90.605 E(VDW )=513.593 E(ELEC)=-14707.249 | | E(HARM)=189.953 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=11.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12724.415 grad(E)=3.030 E(BOND)=292.891 E(ANGL)=211.154 | | E(DIHE)=670.122 E(IMPR)=90.635 E(VDW )=513.854 E(ELEC)=-14700.204 | | E(HARM)=184.193 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=11.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12758.175 grad(E)=2.861 E(BOND)=276.816 E(ANGL)=213.211 | | E(DIHE)=669.301 E(IMPR)=89.412 E(VDW )=514.397 E(ELEC)=-14734.088 | | E(HARM)=200.323 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=11.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12758.259 grad(E)=3.004 E(BOND)=277.308 E(ANGL)=213.550 | | E(DIHE)=669.259 E(IMPR)=89.365 E(VDW )=514.456 E(ELEC)=-14735.862 | | E(HARM)=201.210 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=11.677 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12799.139 grad(E)=2.697 E(BOND)=276.496 E(ANGL)=215.627 | | E(DIHE)=668.054 E(IMPR)=89.455 E(VDW )=516.899 E(ELEC)=-14796.541 | | E(HARM)=218.487 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=11.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12801.353 grad(E)=3.365 E(BOND)=283.332 E(ANGL)=218.063 | | E(DIHE)=667.712 E(IMPR)=89.592 E(VDW )=517.847 E(ELEC)=-14814.357 | | E(HARM)=223.890 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=11.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12849.711 grad(E)=2.911 E(BOND)=295.428 E(ANGL)=216.536 | | E(DIHE)=665.620 E(IMPR)=88.680 E(VDW )=520.518 E(ELEC)=-14897.752 | | E(HARM)=248.495 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=11.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12850.377 grad(E)=3.252 E(BOND)=300.805 E(ANGL)=217.674 | | E(DIHE)=665.352 E(IMPR)=88.642 E(VDW )=521.038 E(ELEC)=-14908.797 | | E(HARM)=251.990 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=11.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12887.315 grad(E)=3.272 E(BOND)=323.819 E(ANGL)=230.342 | | E(DIHE)=663.057 E(IMPR)=89.801 E(VDW )=527.230 E(ELEC)=-15015.458 | | E(HARM)=280.319 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=11.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12888.383 grad(E)=2.794 E(BOND)=315.850 E(ANGL)=227.339 | | E(DIHE)=663.382 E(IMPR)=89.561 E(VDW )=526.189 E(ELEC)=-15000.094 | | E(HARM)=276.020 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=11.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12918.889 grad(E)=2.469 E(BOND)=320.021 E(ANGL)=234.651 | | E(DIHE)=661.885 E(IMPR)=89.808 E(VDW )=531.297 E(ELEC)=-15064.052 | | E(HARM)=294.496 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=11.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12919.560 grad(E)=2.811 E(BOND)=324.301 E(ANGL)=236.595 | | E(DIHE)=661.639 E(IMPR)=89.886 E(VDW )=532.274 E(ELEC)=-15075.083 | | E(HARM)=297.828 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=11.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14292 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13217.388 grad(E)=2.819 E(BOND)=324.301 E(ANGL)=236.595 | | E(DIHE)=661.639 E(IMPR)=89.886 E(VDW )=532.274 E(ELEC)=-15075.083 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=11.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13225.954 grad(E)=2.093 E(BOND)=316.609 E(ANGL)=233.995 | | E(DIHE)=661.554 E(IMPR)=89.799 E(VDW )=531.648 E(ELEC)=-15072.255 | | E(HARM)=0.006 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=11.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13234.824 grad(E)=2.030 E(BOND)=308.114 E(ANGL)=229.013 | | E(DIHE)=661.349 E(IMPR)=89.596 E(VDW )=530.126 E(ELEC)=-15065.226 | | E(HARM)=0.077 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=10.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13248.936 grad(E)=1.524 E(BOND)=300.428 E(ANGL)=224.541 | | E(DIHE)=661.362 E(IMPR)=88.927 E(VDW )=529.614 E(ELEC)=-15065.667 | | E(HARM)=0.177 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=10.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13255.350 grad(E)=2.305 E(BOND)=299.198 E(ANGL)=220.988 | | E(DIHE)=661.387 E(IMPR)=88.184 E(VDW )=529.042 E(ELEC)=-15066.231 | | E(HARM)=0.433 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=10.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13278.373 grad(E)=2.179 E(BOND)=292.398 E(ANGL)=218.847 | | E(DIHE)=661.370 E(IMPR)=87.250 E(VDW )=529.555 E(ELEC)=-15080.199 | | E(HARM)=1.248 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=9.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13278.779 grad(E)=2.479 E(BOND)=293.426 E(ANGL)=219.347 | | E(DIHE)=661.373 E(IMPR)=87.152 E(VDW )=529.666 E(ELEC)=-15082.325 | | E(HARM)=1.424 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=9.813 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13303.558 grad(E)=2.235 E(BOND)=288.466 E(ANGL)=217.068 | | E(DIHE)=660.945 E(IMPR)=86.416 E(VDW )=529.366 E(ELEC)=-15099.924 | | E(HARM)=3.193 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13303.616 grad(E)=2.344 E(BOND)=289.015 E(ANGL)=217.270 | | E(DIHE)=660.926 E(IMPR)=86.397 E(VDW )=529.367 E(ELEC)=-15100.816 | | E(HARM)=3.308 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=9.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13328.470 grad(E)=2.244 E(BOND)=299.105 E(ANGL)=219.824 | | E(DIHE)=660.313 E(IMPR)=86.247 E(VDW )=532.071 E(ELEC)=-15142.051 | | E(HARM)=5.752 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13328.819 grad(E)=2.522 E(BOND)=302.709 E(ANGL)=220.672 | | E(DIHE)=660.234 E(IMPR)=86.257 E(VDW )=532.483 E(ELEC)=-15147.557 | | E(HARM)=6.152 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=8.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13358.937 grad(E)=2.549 E(BOND)=322.723 E(ANGL)=220.277 | | E(DIHE)=659.908 E(IMPR)=86.606 E(VDW )=538.920 E(ELEC)=-15207.040 | | E(HARM)=9.919 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=8.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13360.128 grad(E)=3.105 E(BOND)=332.272 E(ANGL)=221.206 | | E(DIHE)=659.833 E(IMPR)=86.742 E(VDW )=540.606 E(ELEC)=-15221.543 | | E(HARM)=11.038 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=8.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13400.953 grad(E)=2.290 E(BOND)=335.923 E(ANGL)=216.155 | | E(DIHE)=658.909 E(IMPR)=87.727 E(VDW )=548.453 E(ELEC)=-15275.565 | | E(HARM)=17.770 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=8.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13405.238 grad(E)=2.997 E(BOND)=346.972 E(ANGL)=217.046 | | E(DIHE)=658.517 E(IMPR)=88.303 E(VDW )=552.343 E(ELEC)=-15299.802 | | E(HARM)=21.483 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=8.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-13435.520 grad(E)=3.701 E(BOND)=353.765 E(ANGL)=221.609 | | E(DIHE)=657.210 E(IMPR)=90.525 E(VDW )=564.946 E(ELEC)=-15368.157 | | E(HARM)=34.812 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13438.139 grad(E)=2.815 E(BOND)=345.372 E(ANGL)=218.986 | | E(DIHE)=657.485 E(IMPR)=89.972 E(VDW )=561.984 E(ELEC)=-15353.046 | | E(HARM)=31.519 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=8.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13468.492 grad(E)=2.511 E(BOND)=332.025 E(ANGL)=226.204 | | E(DIHE)=656.866 E(IMPR)=90.464 E(VDW )=570.865 E(ELEC)=-15396.420 | | E(HARM)=41.822 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=7.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13468.562 grad(E)=2.632 E(BOND)=332.457 E(ANGL)=226.808 | | E(DIHE)=656.837 E(IMPR)=90.500 E(VDW )=571.336 E(ELEC)=-15398.612 | | E(HARM)=42.393 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=7.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13500.372 grad(E)=2.289 E(BOND)=306.015 E(ANGL)=226.051 | | E(DIHE)=656.043 E(IMPR)=90.627 E(VDW )=578.278 E(ELEC)=-15419.073 | | E(HARM)=52.859 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=6.981 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13501.730 grad(E)=2.787 E(BOND)=304.212 E(ANGL)=227.044 | | E(DIHE)=655.852 E(IMPR)=90.741 E(VDW )=580.165 E(ELEC)=-15424.332 | | E(HARM)=55.785 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=6.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13534.106 grad(E)=2.891 E(BOND)=292.209 E(ANGL)=231.493 | | E(DIHE)=654.660 E(IMPR)=90.736 E(VDW )=590.611 E(ELEC)=-15473.142 | | E(HARM)=70.897 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13534.123 grad(E)=2.826 E(BOND)=291.951 E(ANGL)=231.238 | | E(DIHE)=654.686 E(IMPR)=90.726 E(VDW )=590.362 E(ELEC)=-15472.033 | | E(HARM)=70.527 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=6.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13564.490 grad(E)=2.759 E(BOND)=299.708 E(ANGL)=233.209 | | E(DIHE)=653.858 E(IMPR)=90.975 E(VDW )=602.259 E(ELEC)=-15539.095 | | E(HARM)=86.831 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=5.941 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13564.624 grad(E)=2.588 E(BOND)=297.702 E(ANGL)=232.751 | | E(DIHE)=653.907 E(IMPR)=90.935 E(VDW )=601.485 E(ELEC)=-15534.898 | | E(HARM)=85.741 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=5.953 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13593.589 grad(E)=2.409 E(BOND)=310.244 E(ANGL)=224.696 | | E(DIHE)=653.381 E(IMPR)=90.683 E(VDW )=610.459 E(ELEC)=-15589.096 | | E(HARM)=98.642 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=5.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13594.251 grad(E)=2.775 E(BOND)=315.611 E(ANGL)=224.208 | | E(DIHE)=653.293 E(IMPR)=90.691 E(VDW )=612.116 E(ELEC)=-15598.672 | | E(HARM)=101.066 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=5.922 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13626.319 grad(E)=2.576 E(BOND)=346.405 E(ANGL)=222.976 | | E(DIHE)=652.549 E(IMPR)=90.691 E(VDW )=620.809 E(ELEC)=-15684.057 | | E(HARM)=116.645 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13626.527 grad(E)=2.780 E(BOND)=350.987 E(ANGL)=223.396 | | E(DIHE)=652.485 E(IMPR)=90.726 E(VDW )=621.623 E(ELEC)=-15691.567 | | E(HARM)=118.102 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=6.245 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13658.299 grad(E)=2.529 E(BOND)=369.821 E(ANGL)=220.114 | | E(DIHE)=651.927 E(IMPR)=91.313 E(VDW )=630.215 E(ELEC)=-15765.137 | | E(HARM)=135.265 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=6.836 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13658.303 grad(E)=2.502 E(BOND)=369.336 E(ANGL)=220.084 | | E(DIHE)=651.933 E(IMPR)=91.302 E(VDW )=630.109 E(ELEC)=-15764.296 | | E(HARM)=135.057 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13680.205 grad(E)=2.842 E(BOND)=355.927 E(ANGL)=218.296 | | E(DIHE)=651.237 E(IMPR)=90.939 E(VDW )=634.640 E(ELEC)=-15788.051 | | E(HARM)=148.267 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=7.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-13680.632 grad(E)=2.495 E(BOND)=355.182 E(ANGL)=218.031 | | E(DIHE)=651.319 E(IMPR)=90.948 E(VDW )=634.034 E(ELEC)=-15785.150 | | E(HARM)=146.584 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=7.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13707.137 grad(E)=2.068 E(BOND)=327.666 E(ANGL)=224.009 | | E(DIHE)=650.310 E(IMPR)=90.872 E(VDW )=637.225 E(ELEC)=-15804.435 | | E(HARM)=157.648 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=7.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13708.226 grad(E)=2.471 E(BOND)=324.646 E(ANGL)=226.612 | | E(DIHE)=650.066 E(IMPR)=90.929 E(VDW )=638.154 E(ELEC)=-15809.249 | | E(HARM)=160.568 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=7.926 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-13729.109 grad(E)=2.821 E(BOND)=299.849 E(ANGL)=233.720 | | E(DIHE)=649.097 E(IMPR)=90.517 E(VDW )=641.417 E(ELEC)=-15828.714 | | E(HARM)=174.208 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=8.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13730.196 grad(E)=2.296 E(BOND)=300.729 E(ANGL)=231.592 | | E(DIHE)=649.270 E(IMPR)=90.532 E(VDW )=640.703 E(ELEC)=-15825.148 | | E(HARM)=171.588 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=8.512 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13751.395 grad(E)=2.173 E(BOND)=294.089 E(ANGL)=232.215 | | E(DIHE)=648.465 E(IMPR)=91.375 E(VDW )=640.530 E(ELEC)=-15849.499 | | E(HARM)=180.577 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=8.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13751.756 grad(E)=2.449 E(BOND)=295.178 E(ANGL)=232.750 | | E(DIHE)=648.347 E(IMPR)=91.533 E(VDW )=640.582 E(ELEC)=-15853.138 | | E(HARM)=181.999 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=8.878 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13773.024 grad(E)=2.173 E(BOND)=314.446 E(ANGL)=241.075 | | E(DIHE)=646.982 E(IMPR)=92.640 E(VDW )=639.877 E(ELEC)=-15911.210 | | E(HARM)=192.224 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=8.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4764 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4764 atoms have been selected out of 4764 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4764 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.54008 -0.76852 23.77746 velocity [A/ps] : 0.00521 -0.00880 -0.01214 ang. mom. [amu A/ps] : 51028.27766 44720.36382 22968.70009 kin. ener. [Kcal/mol] : 0.07171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.54008 -0.76852 23.77746 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)=-12569.128 E(kin)=1396.121 temperature=98.315 | | Etotal =-13965.248 grad(E)=2.279 E(BOND)=314.446 E(ANGL)=241.075 | | E(DIHE)=646.982 E(IMPR)=92.640 E(VDW )=639.877 E(ELEC)=-15911.210 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=8.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11273.675 E(kin)=1257.930 temperature=88.584 | | Etotal =-12531.605 grad(E)=16.092 E(BOND)=758.579 E(ANGL)=547.613 | | E(DIHE)=647.533 E(IMPR)=105.419 E(VDW )=632.226 E(ELEC)=-15704.686 | | E(HARM)=466.247 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=12.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11755.606 E(kin)=1211.198 temperature=85.293 | | Etotal =-12966.805 grad(E)=13.417 E(BOND)=602.104 E(ANGL)=450.876 | | E(DIHE)=646.373 E(IMPR)=100.744 E(VDW )=674.876 E(ELEC)=-15811.966 | | E(HARM)=355.092 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=12.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=408.564 E(kin)=142.952 temperature=10.067 | | Etotal =330.581 grad(E)=2.284 E(BOND)=80.676 E(ANGL)=70.188 | | E(DIHE)=1.531 E(IMPR)=3.042 E(VDW )=24.259 E(ELEC)=79.421 | | E(HARM)=159.876 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=0.879 | | 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 463591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11429.423 E(kin)=1422.056 temperature=100.142 | | Etotal =-12851.479 grad(E)=15.638 E(BOND)=621.397 E(ANGL)=530.321 | | E(DIHE)=636.740 E(IMPR)=103.846 E(VDW )=728.180 E(ELEC)=-15908.219 | | E(HARM)=425.260 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=7.943 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11319.085 E(kin)=1452.044 temperature=102.253 | | Etotal =-12771.129 grad(E)=14.646 E(BOND)=640.435 E(ANGL)=499.972 | | E(DIHE)=643.121 E(IMPR)=106.953 E(VDW )=658.973 E(ELEC)=-15803.126 | | E(HARM)=468.213 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=10.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.677 E(kin)=98.274 temperature=6.920 | | Etotal =114.745 grad(E)=1.512 E(BOND)=70.859 E(ANGL)=49.401 | | E(DIHE)=3.297 E(IMPR)=2.305 E(VDW )=36.668 E(ELEC)=76.535 | | E(HARM)=24.199 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=1.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11537.346 E(kin)=1331.621 temperature=93.773 | | Etotal =-12868.967 grad(E)=14.032 E(BOND)=621.269 E(ANGL)=475.424 | | E(DIHE)=644.747 E(IMPR)=103.849 E(VDW )=666.924 E(ELEC)=-15807.546 | | E(HARM)=411.653 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=11.266 | | 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 100 steps ----------------------- | E(kin)+E(total)=364.288 E(kin)=171.896 temperature=12.105 | | Etotal =266.078 grad(E)=2.032 E(BOND)=78.308 E(ANGL)=65.468 | | E(DIHE)=3.042 E(IMPR)=4.114 E(VDW )=32.090 E(ELEC)=78.117 | | E(HARM)=127.562 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=1.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11425.706 E(kin)=1477.268 temperature=104.030 | | Etotal =-12902.974 grad(E)=13.579 E(BOND)=589.057 E(ANGL)=461.404 | | E(DIHE)=646.513 E(IMPR)=111.366 E(VDW )=623.927 E(ELEC)=-15790.273 | | E(HARM)=442.227 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=9.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11438.226 E(kin)=1420.994 temperature=100.067 | | Etotal =-12859.220 grad(E)=14.265 E(BOND)=625.090 E(ANGL)=489.822 | | E(DIHE)=640.821 E(IMPR)=104.051 E(VDW )=676.041 E(ELEC)=-15836.496 | | E(HARM)=426.769 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=11.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.894 E(kin)=79.311 temperature=5.585 | | Etotal =76.280 grad(E)=1.218 E(BOND)=64.454 E(ANGL)=33.854 | | E(DIHE)=3.654 E(IMPR)=2.313 E(VDW )=28.624 E(ELEC)=31.112 | | E(HARM)=11.162 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=1.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11504.306 E(kin)=1361.412 temperature=95.871 | | Etotal =-12865.718 grad(E)=14.109 E(BOND)=622.543 E(ANGL)=480.223 | | E(DIHE)=643.439 E(IMPR)=103.916 E(VDW )=669.963 E(ELEC)=-15817.196 | | E(HARM)=416.691 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=11.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=301.180 E(kin)=153.527 temperature=10.811 | | Etotal =221.718 grad(E)=1.805 E(BOND)=74.001 E(ANGL)=57.319 | | E(DIHE)=3.747 E(IMPR)=3.616 E(VDW )=31.274 E(ELEC)=67.654 | | E(HARM)=104.596 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=1.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11469.105 E(kin)=1364.076 temperature=96.059 | | Etotal =-12833.180 grad(E)=14.738 E(BOND)=643.163 E(ANGL)=486.577 | | E(DIHE)=650.992 E(IMPR)=114.000 E(VDW )=674.003 E(ELEC)=-15862.151 | | E(HARM)=441.139 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=14.951 | | 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)=-11454.599 E(kin)=1426.051 temperature=100.423 | | Etotal =-12880.650 grad(E)=14.246 E(BOND)=610.279 E(ANGL)=480.953 | | E(DIHE)=649.503 E(IMPR)=112.812 E(VDW )=636.079 E(ELEC)=-15816.106 | | E(HARM)=430.263 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=12.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.458 E(kin)=58.471 temperature=4.118 | | Etotal =54.926 grad(E)=0.769 E(BOND)=51.500 E(ANGL)=21.268 | | E(DIHE)=2.284 E(IMPR)=2.290 E(VDW )=20.496 E(ELEC)=42.755 | | E(HARM)=7.117 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.578 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11491.879 E(kin)=1377.572 temperature=97.009 | | Etotal =-12869.451 grad(E)=14.144 E(BOND)=619.477 E(ANGL)=480.406 | | E(DIHE)=644.955 E(IMPR)=106.140 E(VDW )=661.492 E(ELEC)=-15816.924 | | E(HARM)=420.084 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=11.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=261.779 E(kin)=138.982 temperature=9.787 | | Etotal =194.075 grad(E)=1.611 E(BOND)=69.270 E(ANGL)=50.767 | | E(DIHE)=4.328 E(IMPR)=5.094 E(VDW )=32.463 E(ELEC)=62.370 | | E(HARM)=90.843 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=1.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.54085 -0.76543 23.77591 velocity [A/ps] : -0.03006 -0.01611 0.02933 ang. mom. [amu A/ps] : -2583.21220 59288.33633 28992.61113 kin. ener. [Kcal/mol] : 0.57609 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: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4764 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.54085 -0.76543 23.77591 velocity [A/ps] : 0.03539 0.00400 0.01432 ang. mom. [amu A/ps] :-216089.10947 110889.14117 76830.86902 kin. ener. [Kcal/mol] : 0.41938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.54085 -0.76543 23.77591 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)=-10412.811 E(kin)=2861.508 temperature=201.508 | | Etotal =-13274.319 grad(E)=14.424 E(BOND)=643.163 E(ANGL)=486.577 | | E(DIHE)=650.992 E(IMPR)=114.000 E(VDW )=674.003 E(ELEC)=-15862.151 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=14.951 | | 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 463364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8530.262 E(kin)=2680.533 temperature=188.764 | | Etotal =-11210.795 grad(E)=23.852 E(BOND)=1252.164 E(ANGL)=873.879 | | E(DIHE)=648.947 E(IMPR)=120.331 E(VDW )=595.236 E(ELEC)=-15567.243 | | E(HARM)=843.819 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=13.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9267.068 E(kin)=2532.576 temperature=178.345 | | Etotal =-11799.644 grad(E)=21.509 E(BOND)=1049.167 E(ANGL)=752.877 | | E(DIHE)=650.754 E(IMPR)=115.184 E(VDW )=690.229 E(ELEC)=-15746.243 | | E(HARM)=668.190 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=15.575 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=610.077 E(kin)=178.233 temperature=12.551 | | Etotal =508.431 grad(E)=1.861 E(BOND)=108.408 E(ANGL)=86.563 | | E(DIHE)=2.872 E(IMPR)=4.244 E(VDW )=54.863 E(ELEC)=117.555 | | E(HARM)=291.596 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=1.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8639.259 E(kin)=2864.923 temperature=201.749 | | Etotal =-11504.183 grad(E)=23.546 E(BOND)=1122.786 E(ANGL)=904.533 | | E(DIHE)=640.108 E(IMPR)=123.893 E(VDW )=767.362 E(ELEC)=-15786.531 | | E(HARM)=704.696 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=13.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8568.062 E(kin)=2863.925 temperature=201.678 | | Etotal =-11431.988 grad(E)=22.962 E(BOND)=1144.344 E(ANGL)=837.706 | | E(DIHE)=646.407 E(IMPR)=123.576 E(VDW )=675.796 E(ELEC)=-15656.545 | | E(HARM)=774.842 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=17.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.721 E(kin)=93.669 temperature=6.596 | | Etotal =97.071 grad(E)=0.868 E(BOND)=76.436 E(ANGL)=48.186 | | E(DIHE)=3.518 E(IMPR)=2.982 E(VDW )=51.099 E(ELEC)=65.122 | | E(HARM)=34.067 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=3.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8917.565 E(kin)=2698.251 temperature=190.011 | | Etotal =-11615.816 grad(E)=22.235 E(BOND)=1096.755 E(ANGL)=795.291 | | E(DIHE)=648.581 E(IMPR)=119.380 E(VDW )=683.012 E(ELEC)=-15701.394 | | E(HARM)=721.516 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=16.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=555.745 E(kin)=218.446 temperature=15.383 | | Etotal =409.579 grad(E)=1.624 E(BOND)=105.176 E(ANGL)=81.893 | | E(DIHE)=3.878 E(IMPR)=5.573 E(VDW )=53.503 E(ELEC)=105.079 | | E(HARM)=214.331 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=2.716 | | 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 463668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8607.253 E(kin)=2832.683 temperature=199.478 | | Etotal =-11439.936 grad(E)=22.709 E(BOND)=1131.545 E(ANGL)=815.091 | | E(DIHE)=650.730 E(IMPR)=122.948 E(VDW )=660.502 E(ELEC)=-15637.608 | | E(HARM)=797.842 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=14.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8636.824 E(kin)=2833.209 temperature=199.515 | | Etotal =-11470.033 grad(E)=22.774 E(BOND)=1131.147 E(ANGL)=821.579 | | E(DIHE)=646.219 E(IMPR)=118.150 E(VDW )=705.605 E(ELEC)=-15660.529 | | E(HARM)=746.375 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=16.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.511 E(kin)=76.651 temperature=5.398 | | Etotal =76.237 grad(E)=0.752 E(BOND)=62.819 E(ANGL)=34.569 | | E(DIHE)=3.723 E(IMPR)=2.937 E(VDW )=41.763 E(ELEC)=47.958 | | E(HARM)=26.496 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8823.985 E(kin)=2743.237 temperature=193.179 | | Etotal =-11567.221 grad(E)=22.415 E(BOND)=1108.219 E(ANGL)=804.054 | | E(DIHE)=647.793 E(IMPR)=118.970 E(VDW )=690.543 E(ELEC)=-15687.773 | | E(HARM)=729.802 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=16.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=472.790 E(kin)=194.469 temperature=13.695 | | Etotal =344.234 grad(E)=1.418 E(BOND)=94.620 E(ANGL)=70.872 | | E(DIHE)=3.985 E(IMPR)=4.891 E(VDW )=51.022 E(ELEC)=92.189 | | E(HARM)=176.059 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=3.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8722.312 E(kin)=2903.523 temperature=204.467 | | Etotal =-11625.834 grad(E)=21.918 E(BOND)=1075.831 E(ANGL)=770.766 | | E(DIHE)=654.301 E(IMPR)=115.281 E(VDW )=714.975 E(ELEC)=-15673.712 | | E(HARM)=696.531 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=11.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8644.742 E(kin)=2861.143 temperature=201.482 | | Etotal =-11505.885 grad(E)=22.717 E(BOND)=1124.810 E(ANGL)=814.461 | | E(DIHE)=651.951 E(IMPR)=123.986 E(VDW )=684.808 E(ELEC)=-15685.623 | | E(HARM)=758.757 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=15.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.542 E(kin)=55.242 temperature=3.890 | | Etotal =70.550 grad(E)=0.468 E(BOND)=56.126 E(ANGL)=27.148 | | E(DIHE)=2.483 E(IMPR)=2.424 E(VDW )=17.291 E(ELEC)=40.847 | | E(HARM)=35.384 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=2.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8779.174 E(kin)=2772.713 temperature=195.255 | | Etotal =-11551.887 grad(E)=22.490 E(BOND)=1112.367 E(ANGL)=806.656 | | E(DIHE)=648.833 E(IMPR)=120.224 E(VDW )=689.109 E(ELEC)=-15687.235 | | E(HARM)=737.041 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=16.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=417.208 E(kin)=178.138 temperature=12.545 | | Etotal =301.368 grad(E)=1.257 E(BOND)=86.913 E(ANGL)=63.022 | | E(DIHE)=4.086 E(IMPR)=4.912 E(VDW )=45.092 E(ELEC)=82.414 | | E(HARM)=154.005 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=2.944 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53618 -0.76336 23.77534 velocity [A/ps] : 0.00266 0.00486 -0.01280 ang. mom. [amu A/ps] : 80908.45466 24126.22511-120067.83794 kin. ener. [Kcal/mol] : 0.05534 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: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4764 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53618 -0.76336 23.77534 velocity [A/ps] : -0.00709 0.00532 -0.02028 ang. mom. [amu A/ps] : -3597.42210 -9327.67718 22680.04545 kin. ener. [Kcal/mol] : 0.13949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53618 -0.76336 23.77534 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)=-7965.143 E(kin)=4357.222 temperature=306.837 | | Etotal =-12322.365 grad(E)=21.526 E(BOND)=1075.831 E(ANGL)=770.766 | | E(DIHE)=654.301 E(IMPR)=115.281 E(VDW )=714.975 E(ELEC)=-15673.712 | | E(HARM)=0.000 E(CDIH)=8.369 E(NCS )=0.000 E(NOE )=11.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5627.885 E(kin)=4112.045 temperature=289.571 | | Etotal =-9739.931 grad(E)=29.913 E(BOND)=1717.220 E(ANGL)=1194.836 | | E(DIHE)=659.950 E(IMPR)=138.193 E(VDW )=578.038 E(ELEC)=-15183.034 | | E(HARM)=1135.018 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=16.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6588.264 E(kin)=3877.148 temperature=273.030 | | Etotal =-10465.412 grad(E)=27.615 E(BOND)=1491.336 E(ANGL)=1098.781 | | E(DIHE)=657.434 E(IMPR)=131.317 E(VDW )=674.306 E(ELEC)=-15451.598 | | E(HARM)=907.396 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=18.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=777.369 E(kin)=213.949 temperature=15.066 | | Etotal =673.539 grad(E)=1.837 E(BOND)=127.095 E(ANGL)=120.817 | | E(DIHE)=3.537 E(IMPR)=7.111 E(VDW )=83.162 E(ELEC)=186.842 | | E(HARM)=380.183 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=3.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5781.106 E(kin)=4260.530 temperature=300.027 | | Etotal =-10041.636 grad(E)=29.940 E(BOND)=1639.708 E(ANGL)=1246.355 | | E(DIHE)=649.891 E(IMPR)=137.980 E(VDW )=822.180 E(ELEC)=-15576.096 | | E(HARM)=1015.457 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=13.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5670.484 E(kin)=4290.439 temperature=302.134 | | Etotal =-9960.922 grad(E)=29.207 E(BOND)=1640.100 E(ANGL)=1196.169 | | E(DIHE)=653.331 E(IMPR)=135.046 E(VDW )=707.100 E(ELEC)=-15393.293 | | E(HARM)=1074.608 E(CDIH)=6.929 E(NCS )=0.000 E(NOE )=19.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.297 E(kin)=90.872 temperature=6.399 | | Etotal =110.560 grad(E)=0.860 E(BOND)=66.389 E(ANGL)=65.369 | | E(DIHE)=2.620 E(IMPR)=2.357 E(VDW )=73.950 E(ELEC)=119.734 | | E(HARM)=30.755 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=4.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6129.374 E(kin)=4083.793 temperature=287.582 | | Etotal =-10213.167 grad(E)=28.411 E(BOND)=1565.718 E(ANGL)=1147.475 | | E(DIHE)=655.383 E(IMPR)=133.182 E(VDW )=690.703 E(ELEC)=-15422.445 | | E(HARM)=991.002 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=19.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=717.044 E(kin)=264.042 temperature=18.594 | | Etotal =544.579 grad(E)=1.640 E(BOND)=125.750 E(ANGL)=108.656 | | E(DIHE)=3.728 E(IMPR)=5.616 E(VDW )=80.381 E(ELEC)=159.602 | | E(HARM)=282.369 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=3.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5718.382 E(kin)=4308.529 temperature=303.408 | | Etotal =-10026.912 grad(E)=28.790 E(BOND)=1602.185 E(ANGL)=1185.369 | | E(DIHE)=650.524 E(IMPR)=132.544 E(VDW )=711.911 E(ELEC)=-15400.904 | | E(HARM)=1060.999 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=22.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5765.794 E(kin)=4249.110 temperature=299.223 | | Etotal =-10014.904 grad(E)=29.015 E(BOND)=1620.621 E(ANGL)=1203.911 | | E(DIHE)=645.711 E(IMPR)=127.029 E(VDW )=738.018 E(ELEC)=-15424.318 | | E(HARM)=1046.889 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=19.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.998 E(kin)=81.426 temperature=5.734 | | Etotal =88.995 grad(E)=0.809 E(BOND)=65.163 E(ANGL)=55.045 | | E(DIHE)=3.100 E(IMPR)=3.592 E(VDW )=38.723 E(ELEC)=61.740 | | E(HARM)=30.896 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6008.181 E(kin)=4138.899 temperature=291.462 | | Etotal =-10147.079 grad(E)=28.612 E(BOND)=1584.019 E(ANGL)=1166.287 | | E(DIHE)=652.159 E(IMPR)=131.131 E(VDW )=706.475 E(ELEC)=-15423.070 | | E(HARM)=1009.631 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=19.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=610.410 E(kin)=234.013 temperature=16.479 | | Etotal =457.259 grad(E)=1.447 E(BOND)=112.371 E(ANGL)=97.921 | | E(DIHE)=5.767 E(IMPR)=5.808 E(VDW )=72.833 E(ELEC)=135.105 | | E(HARM)=232.738 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=3.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5814.681 E(kin)=4389.544 temperature=309.113 | | Etotal =-10204.225 grad(E)=27.700 E(BOND)=1460.417 E(ANGL)=1128.058 | | E(DIHE)=666.357 E(IMPR)=139.326 E(VDW )=748.796 E(ELEC)=-15395.719 | | E(HARM)=1024.043 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=18.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5804.400 E(kin)=4277.673 temperature=301.235 | | Etotal =-10082.073 grad(E)=28.966 E(BOND)=1607.073 E(ANGL)=1179.702 | | E(DIHE)=657.588 E(IMPR)=137.864 E(VDW )=711.870 E(ELEC)=-15446.476 | | E(HARM)=1040.450 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=22.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.969 E(kin)=65.657 temperature=4.624 | | Etotal =59.807 grad(E)=0.618 E(BOND)=63.764 E(ANGL)=35.451 | | E(DIHE)=5.475 E(IMPR)=3.479 E(VDW )=22.296 E(ELEC)=47.151 | | E(HARM)=13.897 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=1.264 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5957.235 E(kin)=4173.593 temperature=293.905 | | Etotal =-10130.828 grad(E)=28.701 E(BOND)=1589.783 E(ANGL)=1169.641 | | E(DIHE)=653.516 E(IMPR)=132.814 E(VDW )=707.824 E(ELEC)=-15428.921 | | E(HARM)=1017.336 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=19.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=536.114 E(kin)=213.917 temperature=15.064 | | Etotal =398.122 grad(E)=1.299 E(BOND)=102.891 E(ANGL)=86.829 | | E(DIHE)=6.161 E(IMPR)=6.069 E(VDW )=64.096 E(ELEC)=119.785 | | E(HARM)=202.118 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53605 -0.75980 23.77287 velocity [A/ps] : 0.02816 0.01975 0.00402 ang. mom. [amu A/ps] : 105609.65734 186858.94891 63356.81249 kin. ener. [Kcal/mol] : 0.34137 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: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4764 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53605 -0.75980 23.77287 velocity [A/ps] : 0.02550 0.00781 0.01836 ang. mom. [amu A/ps] : 74004.30420-128005.22298 250117.79352 kin. ener. [Kcal/mol] : 0.29850 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53605 -0.75980 23.77287 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)=-5649.736 E(kin)=5578.532 temperature=392.841 | | Etotal =-11228.268 grad(E)=27.229 E(BOND)=1460.417 E(ANGL)=1128.058 | | E(DIHE)=666.357 E(IMPR)=139.326 E(VDW )=748.796 E(ELEC)=-15395.719 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=18.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2770.580 E(kin)=5527.946 temperature=389.279 | | Etotal =-8298.525 grad(E)=34.256 E(BOND)=2199.569 E(ANGL)=1481.172 | | E(DIHE)=658.331 E(IMPR)=153.473 E(VDW )=533.882 E(ELEC)=-14881.729 | | E(HARM)=1519.405 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=29.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4012.033 E(kin)=5209.344 temperature=366.843 | | Etotal =-9221.377 grad(E)=32.239 E(BOND)=1915.920 E(ANGL)=1400.764 | | E(DIHE)=662.227 E(IMPR)=144.113 E(VDW )=669.486 E(ELEC)=-15225.663 | | E(HARM)=1180.896 E(CDIH)=8.984 E(NCS )=0.000 E(NOE )=21.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=943.335 E(kin)=206.541 temperature=14.545 | | Etotal =839.805 grad(E)=1.635 E(BOND)=156.017 E(ANGL)=107.269 | | E(DIHE)=4.814 E(IMPR)=8.051 E(VDW )=96.506 E(ELEC)=232.032 | | E(HARM)=518.928 E(CDIH)=1.926 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 464767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2742.550 E(kin)=5725.907 temperature=403.220 | | Etotal =-8468.457 grad(E)=34.450 E(BOND)=2147.559 E(ANGL)=1594.661 | | E(DIHE)=657.223 E(IMPR)=166.966 E(VDW )=776.398 E(ELEC)=-15195.774 | | E(HARM)=1352.101 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=23.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.290 E(kin)=5681.835 temperature=400.116 | | Etotal =-8405.125 grad(E)=34.161 E(BOND)=2112.002 E(ANGL)=1546.095 | | E(DIHE)=660.214 E(IMPR)=159.152 E(VDW )=684.495 E(ELEC)=-14986.469 | | E(HARM)=1387.131 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=22.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.598 E(kin)=75.950 temperature=5.348 | | Etotal =75.813 grad(E)=0.522 E(BOND)=87.696 E(ANGL)=51.767 | | E(DIHE)=3.422 E(IMPR)=4.072 E(VDW )=67.792 E(ELEC)=83.950 | | E(HARM)=40.733 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=2.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3367.661 E(kin)=5445.590 temperature=383.480 | | Etotal =-8813.251 grad(E)=33.200 E(BOND)=2013.961 E(ANGL)=1473.430 | | E(DIHE)=661.220 E(IMPR)=151.632 E(VDW )=676.991 E(ELEC)=-15106.066 | | E(HARM)=1284.014 E(CDIH)=9.420 E(NCS )=0.000 E(NOE )=22.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=927.560 E(kin)=282.888 temperature=19.921 | | Etotal =722.549 grad(E)=1.548 E(BOND)=160.088 E(ANGL)=111.236 | | E(DIHE)=4.296 E(IMPR)=9.861 E(VDW )=83.731 E(ELEC)=211.534 | | E(HARM)=382.238 E(CDIH)=2.214 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 464741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2795.152 E(kin)=5607.755 temperature=394.899 | | Etotal =-8402.906 grad(E)=34.552 E(BOND)=2071.134 E(ANGL)=1615.907 | | E(DIHE)=665.882 E(IMPR)=148.801 E(VDW )=650.581 E(ELEC)=-14924.825 | | E(HARM)=1334.545 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=28.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2808.094 E(kin)=5685.978 temperature=400.408 | | Etotal =-8494.072 grad(E)=34.008 E(BOND)=2082.657 E(ANGL)=1535.543 | | E(DIHE)=660.061 E(IMPR)=150.329 E(VDW )=729.730 E(ELEC)=-15031.285 | | E(HARM)=1346.978 E(CDIH)=9.171 E(NCS )=0.000 E(NOE )=22.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.492 E(kin)=81.369 temperature=5.730 | | Etotal =81.637 grad(E)=0.671 E(BOND)=87.417 E(ANGL)=60.281 | | E(DIHE)=4.620 E(IMPR)=4.573 E(VDW )=49.442 E(ELEC)=93.463 | | E(HARM)=9.438 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=1.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3181.139 E(kin)=5525.719 temperature=389.122 | | Etotal =-8706.858 grad(E)=33.469 E(BOND)=2036.860 E(ANGL)=1494.134 | | E(DIHE)=660.834 E(IMPR)=151.198 E(VDW )=694.571 E(ELEC)=-15081.139 | | E(HARM)=1305.002 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=22.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=802.141 E(kin)=261.532 temperature=18.417 | | Etotal =610.665 grad(E)=1.376 E(BOND)=143.810 E(ANGL)=101.576 | | E(DIHE)=4.440 E(IMPR)=8.495 E(VDW )=78.146 E(ELEC)=184.352 | | E(HARM)=313.552 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=3.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2782.343 E(kin)=5897.452 temperature=415.300 | | Etotal =-8679.795 grad(E)=32.386 E(BOND)=1954.073 E(ANGL)=1480.556 | | E(DIHE)=670.707 E(IMPR)=151.455 E(VDW )=724.113 E(ELEC)=-15021.296 | | E(HARM)=1332.642 E(CDIH)=8.748 E(NCS )=0.000 E(NOE )=19.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2768.114 E(kin)=5682.383 temperature=400.155 | | Etotal =-8450.497 grad(E)=34.029 E(BOND)=2088.535 E(ANGL)=1537.137 | | E(DIHE)=670.330 E(IMPR)=156.499 E(VDW )=675.526 E(ELEC)=-14998.826 | | E(HARM)=1387.379 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=24.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.689 E(kin)=79.804 temperature=5.620 | | Etotal =82.340 grad(E)=0.815 E(BOND)=75.405 E(ANGL)=54.412 | | E(DIHE)=2.478 E(IMPR)=4.536 E(VDW )=21.947 E(ELEC)=72.300 | | E(HARM)=28.945 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=2.602 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3077.883 E(kin)=5564.885 temperature=391.880 | | Etotal =-8642.768 grad(E)=33.609 E(BOND)=2049.779 E(ANGL)=1504.885 | | E(DIHE)=663.208 E(IMPR)=152.523 E(VDW )=689.809 E(ELEC)=-15060.561 | | E(HARM)=1325.596 E(CDIH)=9.067 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=717.370 E(kin)=239.777 temperature=16.885 | | Etotal =541.942 grad(E)=1.283 E(BOND)=132.035 E(ANGL)=93.942 | | E(DIHE)=5.764 E(IMPR)=8.034 E(VDW )=69.055 E(ELEC)=167.530 | | E(HARM)=274.259 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53752 -0.75819 23.78027 velocity [A/ps] : -0.06343 -0.02556 0.07914 ang. mom. [amu A/ps] : 90274.18533 75456.01286 170631.60510 kin. ener. [Kcal/mol] : 3.11437 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: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1878 atoms have been selected out of 4764 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53752 -0.75819 23.78027 velocity [A/ps] : 0.00491 -0.00310 0.00193 ang. mom. [amu A/ps] : 201806.19933-107041.10285 -44302.38481 kin. ener. [Kcal/mol] : 0.01066 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53752 -0.75819 23.78027 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)=-2828.185 E(kin)=7184.253 temperature=505.917 | | Etotal =-10012.437 grad(E)=31.850 E(BOND)=1954.073 E(ANGL)=1480.556 | | E(DIHE)=670.707 E(IMPR)=151.455 E(VDW )=724.113 E(ELEC)=-15021.296 | | E(HARM)=0.000 E(CDIH)=8.748 E(NCS )=0.000 E(NOE )=19.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=277.628 E(kin)=6952.091 temperature=489.568 | | Etotal =-6674.463 grad(E)=38.308 E(BOND)=2690.465 E(ANGL)=1923.245 | | E(DIHE)=657.314 E(IMPR)=175.933 E(VDW )=522.682 E(ELEC)=-14602.331 | | E(HARM)=1906.660 E(CDIH)=15.717 E(NCS )=0.000 E(NOE )=35.851 | | 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)=-1088.789 E(kin)=6588.811 temperature=463.986 | | Etotal =-7677.599 grad(E)=36.529 E(BOND)=2370.135 E(ANGL)=1792.864 | | E(DIHE)=665.160 E(IMPR)=163.122 E(VDW )=659.100 E(ELEC)=-14805.111 | | E(HARM)=1438.139 E(CDIH)=13.149 E(NCS )=0.000 E(NOE )=25.842 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1054.363 E(kin)=253.484 temperature=17.850 | | Etotal =959.531 grad(E)=1.676 E(BOND)=162.726 E(ANGL)=147.991 | | E(DIHE)=3.404 E(IMPR)=10.827 E(VDW )=119.787 E(ELEC)=183.399 | | E(HARM)=640.939 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=4.727 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=133.281 E(kin)=7021.794 temperature=494.476 | | Etotal =-6888.513 grad(E)=39.025 E(BOND)=2588.166 E(ANGL)=2076.822 | | E(DIHE)=652.342 E(IMPR)=174.038 E(VDW )=783.951 E(ELEC)=-14886.652 | | E(HARM)=1684.410 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=28.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=223.556 E(kin)=7127.427 temperature=501.915 | | Etotal =-6903.872 grad(E)=38.319 E(BOND)=2585.258 E(ANGL)=1947.876 | | E(DIHE)=651.510 E(IMPR)=176.430 E(VDW )=657.335 E(ELEC)=-14669.617 | | E(HARM)=1707.972 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=28.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.265 E(kin)=99.232 temperature=6.988 | | Etotal =125.691 grad(E)=0.711 E(BOND)=101.252 E(ANGL)=69.866 | | E(DIHE)=1.928 E(IMPR)=3.490 E(VDW )=73.451 E(ELEC)=109.022 | | E(HARM)=80.388 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=4.387 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-432.616 E(kin)=6858.119 temperature=482.950 | | Etotal =-7290.735 grad(E)=37.424 E(BOND)=2477.697 E(ANGL)=1870.370 | | E(DIHE)=658.335 E(IMPR)=169.776 E(VDW )=658.217 E(ELEC)=-14737.364 | | E(HARM)=1573.056 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=27.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=994.839 E(kin)=331.025 temperature=23.311 | | Etotal =786.074 grad(E)=1.568 E(BOND)=173.018 E(ANGL)=139.279 | | E(DIHE)=7.365 E(IMPR)=10.439 E(VDW )=99.362 E(ELEC)=165.379 | | E(HARM)=476.272 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=4.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=124.776 E(kin)=6952.032 temperature=489.564 | | Etotal =-6827.255 grad(E)=38.469 E(BOND)=2523.903 E(ANGL)=1924.777 | | E(DIHE)=664.333 E(IMPR)=172.979 E(VDW )=654.256 E(ELEC)=-14504.302 | | E(HARM)=1691.625 E(CDIH)=18.832 E(NCS )=0.000 E(NOE )=26.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=94.926 E(kin)=7098.333 temperature=499.866 | | Etotal =-7003.407 grad(E)=38.130 E(BOND)=2541.242 E(ANGL)=1931.591 | | E(DIHE)=656.204 E(IMPR)=165.282 E(VDW )=700.728 E(ELEC)=-14692.641 | | E(HARM)=1657.653 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=26.143 | | 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)=31.320 E(kin)=109.458 temperature=7.708 | | Etotal =113.707 grad(E)=0.888 E(BOND)=80.363 E(ANGL)=71.531 | | E(DIHE)=4.539 E(IMPR)=9.212 E(VDW )=52.772 E(ELEC)=75.293 | | E(HARM)=19.465 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=3.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-256.769 E(kin)=6938.190 temperature=488.589 | | Etotal =-7194.959 grad(E)=37.659 E(BOND)=2498.879 E(ANGL)=1890.777 | | E(DIHE)=657.625 E(IMPR)=168.278 E(VDW )=672.388 E(ELEC)=-14722.456 | | E(HARM)=1601.255 E(CDIH)=11.497 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 150 steps ----------------------- | E(kin)+E(total)=849.691 E(kin)=299.780 temperature=21.111 | | Etotal =659.240 grad(E)=1.419 E(BOND)=151.681 E(ANGL)=124.382 | | E(DIHE)=6.636 E(IMPR)=10.268 E(VDW )=88.948 E(ELEC)=143.414 | | E(HARM)=391.076 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=4.363 | | 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 464794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=145.276 E(kin)=7338.568 temperature=516.784 | | Etotal =-7193.292 grad(E)=36.995 E(BOND)=2427.961 E(ANGL)=1794.642 | | E(DIHE)=686.162 E(IMPR)=183.338 E(VDW )=669.237 E(ELEC)=-14575.720 | | E(HARM)=1582.288 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=30.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=173.877 E(kin)=7106.175 temperature=500.418 | | Etotal =-6932.298 grad(E)=38.203 E(BOND)=2551.570 E(ANGL)=1930.825 | | E(DIHE)=668.570 E(IMPR)=181.364 E(VDW )=650.132 E(ELEC)=-14630.932 | | E(HARM)=1676.075 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=26.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.469 E(kin)=85.489 temperature=6.020 | | Etotal =87.352 grad(E)=0.648 E(BOND)=87.267 E(ANGL)=64.866 | | E(DIHE)=11.789 E(IMPR)=6.021 E(VDW )=12.658 E(ELEC)=68.131 | | E(HARM)=33.833 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-149.107 E(kin)=6980.187 temperature=491.546 | | Etotal =-7129.294 grad(E)=37.795 E(BOND)=2512.052 E(ANGL)=1900.789 | | E(DIHE)=660.361 E(IMPR)=171.550 E(VDW )=666.824 E(ELEC)=-14699.575 | | E(HARM)=1619.960 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=26.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=759.159 E(kin)=272.982 temperature=19.223 | | Etotal =583.774 grad(E)=1.292 E(BOND)=140.284 E(ANGL)=113.823 | | E(DIHE)=9.499 E(IMPR)=10.965 E(VDW )=77.889 E(ELEC)=134.747 | | E(HARM)=340.648 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=5.018 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.04004 0.00406 -0.03550 ang. mom. [amu A/ps] : 44478.57743 31766.91800 274880.50020 kin. ener. [Kcal/mol] : 0.81977 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: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4764 SELRPN: 0 atoms have been selected out of 4764 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.05737 -0.00105 -0.02091 ang. mom. [amu A/ps] : 43290.03368-224234.35228-122232.83465 kin. ener. [Kcal/mol] : 1.06157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 12484 exclusions, 4287 interactions(1-4) and 8197 GB exclusions NBONDS: found 463982 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)=-380.650 E(kin)=7022.606 temperature=494.533 | | Etotal =-7403.256 grad(E)=36.549 E(BOND)=2427.961 E(ANGL)=1794.642 | | E(DIHE)=2058.486 E(IMPR)=183.338 E(VDW )=669.237 E(ELEC)=-14575.720 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=30.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-92.849 E(kin)=7193.346 temperature=506.557 | | Etotal =-7286.195 grad(E)=36.654 E(BOND)=2336.124 E(ANGL)=1993.771 | | E(DIHE)=1713.503 E(IMPR)=199.744 E(VDW )=476.512 E(ELEC)=-14060.228 | | E(HARM)=0.000 E(CDIH)=15.560 E(NCS )=0.000 E(NOE )=38.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-194.321 E(kin)=7067.989 temperature=497.729 | | Etotal =-7262.310 grad(E)=36.733 E(BOND)=2392.581 E(ANGL)=1971.342 | | E(DIHE)=1848.749 E(IMPR)=194.743 E(VDW )=638.974 E(ELEC)=-14354.223 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=31.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.903 E(kin)=74.316 temperature=5.233 | | Etotal =121.213 grad(E)=0.336 E(BOND)=58.941 E(ANGL)=58.082 | | E(DIHE)=87.925 E(IMPR)=8.380 E(VDW )=92.611 E(ELEC)=210.643 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=6.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-370.747 E(kin)=7190.651 temperature=506.367 | | Etotal =-7561.398 grad(E)=36.658 E(BOND)=2324.628 E(ANGL)=2028.284 | | E(DIHE)=1650.059 E(IMPR)=183.174 E(VDW )=308.333 E(ELEC)=-14116.787 | | E(HARM)=0.000 E(CDIH)=20.752 E(NCS )=0.000 E(NOE )=40.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-238.962 E(kin)=7136.597 temperature=502.561 | | Etotal =-7375.559 grad(E)=36.647 E(BOND)=2365.131 E(ANGL)=2049.304 | | E(DIHE)=1662.930 E(IMPR)=193.702 E(VDW )=363.306 E(ELEC)=-14064.551 | | E(HARM)=0.000 E(CDIH)=16.712 E(NCS )=0.000 E(NOE )=37.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.029 E(kin)=63.785 temperature=4.492 | | Etotal =93.703 grad(E)=0.259 E(BOND)=52.160 E(ANGL)=46.073 | | E(DIHE)=12.942 E(IMPR)=4.414 E(VDW )=44.991 E(ELEC)=51.585 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-216.641 E(kin)=7102.293 temperature=500.145 | | Etotal =-7318.935 grad(E)=36.690 E(BOND)=2378.856 E(ANGL)=2010.323 | | E(DIHE)=1755.839 E(IMPR)=194.222 E(VDW )=501.140 E(ELEC)=-14209.387 | | E(HARM)=0.000 E(CDIH)=15.317 E(NCS )=0.000 E(NOE )=34.755 | | 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)=98.092 E(kin)=77.282 temperature=5.442 | | Etotal =122.241 grad(E)=0.303 E(BOND)=57.321 E(ANGL)=65.327 | | E(DIHE)=112.167 E(IMPR)=6.718 E(VDW )=155.881 E(ELEC)=210.934 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=6.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-663.062 E(kin)=7185.014 temperature=505.970 | | Etotal =-7848.076 grad(E)=36.016 E(BOND)=2245.722 E(ANGL)=2125.989 | | E(DIHE)=1623.026 E(IMPR)=227.426 E(VDW )=402.514 E(ELEC)=-14520.835 | | E(HARM)=0.000 E(CDIH)=16.108 E(NCS )=0.000 E(NOE )=31.975 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-542.127 E(kin)=7134.889 temperature=502.440 | | Etotal =-7677.016 grad(E)=36.270 E(BOND)=2325.432 E(ANGL)=2080.781 | | E(DIHE)=1648.511 E(IMPR)=200.725 E(VDW )=325.536 E(ELEC)=-14318.655 | | E(HARM)=0.000 E(CDIH)=18.245 E(NCS )=0.000 E(NOE )=42.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.037 E(kin)=57.662 temperature=4.061 | | Etotal =90.696 grad(E)=0.285 E(BOND)=57.007 E(ANGL)=35.335 | | E(DIHE)=12.749 E(IMPR)=12.422 E(VDW )=49.884 E(ELEC)=119.064 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-325.137 E(kin)=7113.159 temperature=500.910 | | Etotal =-7438.295 grad(E)=36.550 E(BOND)=2361.048 E(ANGL)=2033.809 | | E(DIHE)=1720.063 E(IMPR)=196.390 E(VDW )=442.605 E(ELEC)=-14245.810 | | E(HARM)=0.000 E(CDIH)=16.293 E(NCS )=0.000 E(NOE )=37.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.705 E(kin)=72.980 temperature=5.139 | | Etotal =202.972 grad(E)=0.357 E(BOND)=62.514 E(ANGL)=66.064 | | E(DIHE)=104.889 E(IMPR)=9.535 E(VDW )=154.536 E(ELEC)=192.460 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=7.100 | | 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 470647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-912.464 E(kin)=7087.897 temperature=499.131 | | Etotal =-8000.361 grad(E)=35.952 E(BOND)=2309.490 E(ANGL)=2115.099 | | E(DIHE)=1556.422 E(IMPR)=231.107 E(VDW )=520.943 E(ELEC)=-14781.191 | | E(HARM)=0.000 E(CDIH)=22.728 E(NCS )=0.000 E(NOE )=25.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-822.152 E(kin)=7129.168 temperature=502.038 | | Etotal =-7951.319 grad(E)=35.950 E(BOND)=2288.920 E(ANGL)=2075.306 | | E(DIHE)=1594.934 E(IMPR)=236.773 E(VDW )=432.825 E(ELEC)=-14628.258 | | E(HARM)=0.000 E(CDIH)=17.608 E(NCS )=0.000 E(NOE )=30.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.274 E(kin)=52.735 temperature=3.714 | | Etotal =82.188 grad(E)=0.239 E(BOND)=48.978 E(ANGL)=44.494 | | E(DIHE)=22.686 E(IMPR)=6.232 E(VDW )=43.084 E(ELEC)=91.723 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-449.390 E(kin)=7117.161 temperature=501.192 | | Etotal =-7566.551 grad(E)=36.400 E(BOND)=2343.016 E(ANGL)=2044.183 | | E(DIHE)=1688.781 E(IMPR)=206.486 E(VDW )=440.160 E(ELEC)=-14341.422 | | E(HARM)=0.000 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=35.623 | | 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 200 steps ----------------------- | E(kin)+E(total)=267.956 E(kin)=68.832 temperature=4.847 | | Etotal =286.244 grad(E)=0.421 E(BOND)=67.128 E(ANGL)=63.962 | | E(DIHE)=106.375 E(IMPR)=19.588 E(VDW )=135.621 E(ELEC)=239.393 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1116.713 E(kin)=7144.348 temperature=503.107 | | Etotal =-8261.061 grad(E)=35.289 E(BOND)=2258.791 E(ANGL)=2089.130 | | E(DIHE)=1563.884 E(IMPR)=223.299 E(VDW )=462.503 E(ELEC)=-14912.678 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=38.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1004.124 E(kin)=7125.924 temperature=501.809 | | Etotal =-8130.048 grad(E)=35.766 E(BOND)=2263.389 E(ANGL)=2056.907 | | E(DIHE)=1570.504 E(IMPR)=229.609 E(VDW )=487.455 E(ELEC)=-14789.231 | | E(HARM)=0.000 E(CDIH)=15.278 E(NCS )=0.000 E(NOE )=36.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.034 E(kin)=46.854 temperature=3.299 | | Etotal =76.406 grad(E)=0.297 E(BOND)=43.614 E(ANGL)=39.737 | | E(DIHE)=9.989 E(IMPR)=5.105 E(VDW )=30.822 E(ELEC)=46.564 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=5.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-560.337 E(kin)=7118.913 temperature=501.315 | | Etotal =-7679.251 grad(E)=36.273 E(BOND)=2327.091 E(ANGL)=2046.728 | | E(DIHE)=1665.126 E(IMPR)=211.110 E(VDW )=449.619 E(ELEC)=-14430.984 | | E(HARM)=0.000 E(CDIH)=16.353 E(NCS )=0.000 E(NOE )=35.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=327.609 E(kin)=65.128 temperature=4.586 | | Etotal =342.813 grad(E)=0.473 E(BOND)=70.710 E(ANGL)=60.122 | | E(DIHE)=106.352 E(IMPR)=19.942 E(VDW )=123.541 E(ELEC)=279.939 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1151.756 E(kin)=7036.674 temperature=495.524 | | Etotal =-8188.430 grad(E)=35.660 E(BOND)=2316.174 E(ANGL)=2047.544 | | E(DIHE)=1571.628 E(IMPR)=226.937 E(VDW )=430.404 E(ELEC)=-14828.225 | | E(HARM)=0.000 E(CDIH)=22.422 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1172.416 E(kin)=7101.498 temperature=500.089 | | Etotal =-8273.914 grad(E)=35.597 E(BOND)=2250.692 E(ANGL)=2048.038 | | E(DIHE)=1556.227 E(IMPR)=223.022 E(VDW )=452.337 E(ELEC)=-14851.061 | | E(HARM)=0.000 E(CDIH)=14.225 E(NCS )=0.000 E(NOE )=32.605 | | 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)=33.531 E(kin)=57.893 temperature=4.077 | | Etotal =61.908 grad(E)=0.261 E(BOND)=49.579 E(ANGL)=35.915 | | E(DIHE)=13.271 E(IMPR)=1.967 E(VDW )=33.201 E(ELEC)=39.410 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-662.350 E(kin)=7116.011 temperature=501.111 | | Etotal =-7778.361 grad(E)=36.161 E(BOND)=2314.358 E(ANGL)=2046.946 | | E(DIHE)=1646.976 E(IMPR)=213.095 E(VDW )=450.072 E(ELEC)=-14500.996 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=35.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=376.378 E(kin)=64.307 temperature=4.529 | | Etotal =384.301 grad(E)=0.511 E(BOND)=73.395 E(ANGL)=56.810 | | E(DIHE)=105.366 E(IMPR)=18.756 E(VDW )=113.593 E(ELEC)=300.122 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=6.484 | | 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 492020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1213.461 E(kin)=7164.348 temperature=504.515 | | Etotal =-8377.809 grad(E)=35.666 E(BOND)=2191.983 E(ANGL)=2036.175 | | E(DIHE)=1581.677 E(IMPR)=237.891 E(VDW )=448.562 E(ELEC)=-14918.909 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=29.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1145.816 E(kin)=7111.982 temperature=500.827 | | Etotal =-8257.798 grad(E)=35.592 E(BOND)=2241.924 E(ANGL)=2034.402 | | E(DIHE)=1580.587 E(IMPR)=234.982 E(VDW )=452.850 E(ELEC)=-14852.085 | | E(HARM)=0.000 E(CDIH)=15.638 E(NCS )=0.000 E(NOE )=33.904 | | 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)=36.905 E(kin)=50.878 temperature=3.583 | | Etotal =65.239 grad(E)=0.242 E(BOND)=42.759 E(ANGL)=38.482 | | E(DIHE)=8.917 E(IMPR)=3.939 E(VDW )=33.718 E(ELEC)=39.950 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=6.411 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-731.417 E(kin)=7115.435 temperature=501.071 | | Etotal =-7846.852 grad(E)=36.079 E(BOND)=2304.010 E(ANGL)=2045.154 | | E(DIHE)=1637.492 E(IMPR)=216.222 E(VDW )=450.469 E(ELEC)=-14551.152 | | E(HARM)=0.000 E(CDIH)=15.947 E(NCS )=0.000 E(NOE )=35.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=387.606 E(kin)=62.581 temperature=4.407 | | Etotal =394.136 grad(E)=0.521 E(BOND)=74.303 E(ANGL)=54.746 | | E(DIHE)=100.335 E(IMPR)=19.036 E(VDW )=105.940 E(ELEC)=304.182 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=6.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1302.042 E(kin)=7098.432 temperature=499.873 | | Etotal =-8400.475 grad(E)=36.148 E(BOND)=2268.738 E(ANGL)=2039.920 | | E(DIHE)=1528.435 E(IMPR)=221.205 E(VDW )=406.087 E(ELEC)=-14923.597 | | E(HARM)=0.000 E(CDIH)=20.468 E(NCS )=0.000 E(NOE )=38.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1266.797 E(kin)=7111.552 temperature=500.797 | | Etotal =-8378.349 grad(E)=35.454 E(BOND)=2233.755 E(ANGL)=2068.478 | | E(DIHE)=1549.807 E(IMPR)=232.521 E(VDW )=420.887 E(ELEC)=-14932.666 | | E(HARM)=0.000 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=36.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.353 E(kin)=48.611 temperature=3.423 | | Etotal =50.759 grad(E)=0.320 E(BOND)=43.739 E(ANGL)=41.379 | | E(DIHE)=19.415 E(IMPR)=7.209 E(VDW )=26.342 E(ELEC)=33.884 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=4.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-798.339 E(kin)=7114.950 temperature=501.036 | | Etotal =-7913.289 grad(E)=36.001 E(BOND)=2295.228 E(ANGL)=2048.070 | | E(DIHE)=1626.531 E(IMPR)=218.259 E(VDW )=446.771 E(ELEC)=-14598.841 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=35.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=403.549 E(kin)=61.024 temperature=4.297 | | Etotal =408.833 grad(E)=0.542 E(BOND)=74.899 E(ANGL)=53.815 | | E(DIHE)=98.472 E(IMPR)=18.779 E(VDW )=100.014 E(ELEC)=311.487 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=6.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1358.047 E(kin)=7161.983 temperature=504.348 | | Etotal =-8520.030 grad(E)=35.228 E(BOND)=2196.091 E(ANGL)=2113.663 | | E(DIHE)=1583.229 E(IMPR)=208.082 E(VDW )=385.666 E(ELEC)=-15050.334 | | E(HARM)=0.000 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=29.097 | | 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)=-1321.043 E(kin)=7107.261 temperature=500.495 | | Etotal =-8428.305 grad(E)=35.353 E(BOND)=2214.340 E(ANGL)=2095.701 | | E(DIHE)=1557.877 E(IMPR)=215.697 E(VDW )=410.823 E(ELEC)=-14975.663 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=37.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.303 E(kin)=53.221 temperature=3.748 | | Etotal =60.188 grad(E)=0.291 E(BOND)=41.097 E(ANGL)=45.360 | | E(DIHE)=17.809 E(IMPR)=6.878 E(VDW )=21.191 E(ELEC)=60.417 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=9.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-856.417 E(kin)=7114.096 temperature=500.976 | | Etotal =-7970.513 grad(E)=35.929 E(BOND)=2286.241 E(ANGL)=2053.362 | | E(DIHE)=1618.903 E(IMPR)=217.975 E(VDW )=442.777 E(ELEC)=-14640.710 | | E(HARM)=0.000 E(CDIH)=15.550 E(NCS )=0.000 E(NOE )=35.389 | | 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 450 steps ----------------------- | E(kin)+E(total)=414.532 E(kin)=60.255 temperature=4.243 | | Etotal =418.536 grad(E)=0.558 E(BOND)=76.291 E(ANGL)=55.018 | | E(DIHE)=95.499 E(IMPR)=17.871 E(VDW )=95.231 E(ELEC)=317.291 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=6.813 | | 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 514437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1392.441 E(kin)=7121.118 temperature=501.471 | | Etotal =-8513.559 grad(E)=35.010 E(BOND)=2236.277 E(ANGL)=2051.565 | | E(DIHE)=1541.828 E(IMPR)=199.154 E(VDW )=451.735 E(ELEC)=-15045.588 | | E(HARM)=0.000 E(CDIH)=12.870 E(NCS )=0.000 E(NOE )=38.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1366.035 E(kin)=7102.439 temperature=500.155 | | Etotal =-8468.474 grad(E)=35.306 E(BOND)=2214.317 E(ANGL)=2065.401 | | E(DIHE)=1564.259 E(IMPR)=206.573 E(VDW )=429.960 E(ELEC)=-14998.436 | | E(HARM)=0.000 E(CDIH)=13.016 E(NCS )=0.000 E(NOE )=36.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.318 E(kin)=40.585 temperature=2.858 | | Etotal =42.665 grad(E)=0.239 E(BOND)=37.804 E(ANGL)=32.794 | | E(DIHE)=8.715 E(IMPR)=4.624 E(VDW )=10.944 E(ELEC)=24.797 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=3.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-907.379 E(kin)=7112.930 temperature=500.894 | | Etotal =-8020.309 grad(E)=35.867 E(BOND)=2279.048 E(ANGL)=2054.566 | | E(DIHE)=1613.439 E(IMPR)=216.835 E(VDW )=441.495 E(ELEC)=-14676.483 | | E(HARM)=0.000 E(CDIH)=15.297 E(NCS )=0.000 E(NOE )=35.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=421.964 E(kin)=58.691 temperature=4.133 | | Etotal =424.445 grad(E)=0.567 E(BOND)=76.464 E(ANGL)=53.337 | | E(DIHE)=92.111 E(IMPR)=17.357 E(VDW )=90.492 E(ELEC)=319.664 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=6.583 | | 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 522874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1589.071 E(kin)=7119.717 temperature=501.372 | | Etotal =-8708.788 grad(E)=34.781 E(BOND)=2137.771 E(ANGL)=2077.427 | | E(DIHE)=1517.498 E(IMPR)=200.319 E(VDW )=372.960 E(ELEC)=-15058.091 | | E(HARM)=0.000 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=31.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1533.871 E(kin)=7124.542 temperature=501.712 | | Etotal =-8658.412 grad(E)=35.133 E(BOND)=2192.812 E(ANGL)=2043.033 | | E(DIHE)=1531.288 E(IMPR)=216.466 E(VDW )=402.207 E(ELEC)=-15086.797 | | E(HARM)=0.000 E(CDIH)=11.896 E(NCS )=0.000 E(NOE )=30.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.835 E(kin)=48.130 temperature=3.389 | | Etotal =67.359 grad(E)=0.232 E(BOND)=41.703 E(ANGL)=53.826 | | E(DIHE)=6.849 E(IMPR)=8.112 E(VDW )=35.941 E(ELEC)=62.527 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=4.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-964.333 E(kin)=7113.986 temperature=500.968 | | Etotal =-8078.319 grad(E)=35.800 E(BOND)=2271.209 E(ANGL)=2053.517 | | E(DIHE)=1605.970 E(IMPR)=216.801 E(VDW )=437.924 E(ELEC)=-14713.784 | | E(HARM)=0.000 E(CDIH)=14.988 E(NCS )=0.000 E(NOE )=35.057 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=441.317 E(kin)=57.907 temperature=4.078 | | Etotal =444.792 grad(E)=0.584 E(BOND)=78.026 E(ANGL)=53.485 | | E(DIHE)=90.968 E(IMPR)=16.729 E(VDW )=87.689 E(ELEC)=327.360 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=6.570 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1662.607 E(kin)=7098.292 temperature=499.863 | | Etotal =-8760.899 grad(E)=35.211 E(BOND)=2230.719 E(ANGL)=2045.120 | | E(DIHE)=1488.999 E(IMPR)=212.965 E(VDW )=410.850 E(ELEC)=-15188.079 | | E(HARM)=0.000 E(CDIH)=17.879 E(NCS )=0.000 E(NOE )=20.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.015 E(kin)=7110.218 temperature=500.703 | | Etotal =-8734.233 grad(E)=35.029 E(BOND)=2181.930 E(ANGL)=2071.409 | | E(DIHE)=1507.084 E(IMPR)=216.504 E(VDW )=417.313 E(ELEC)=-15174.305 | | E(HARM)=0.000 E(CDIH)=15.003 E(NCS )=0.000 E(NOE )=30.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.126 E(kin)=46.296 temperature=3.260 | | Etotal =64.049 grad(E)=0.294 E(BOND)=37.002 E(ANGL)=37.676 | | E(DIHE)=12.120 E(IMPR)=7.689 E(VDW )=27.390 E(ELEC)=47.789 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=6.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1019.306 E(kin)=7113.672 temperature=500.946 | | Etotal =-8132.978 grad(E)=35.736 E(BOND)=2263.769 E(ANGL)=2055.008 | | E(DIHE)=1597.730 E(IMPR)=216.776 E(VDW )=436.206 E(ELEC)=-14752.161 | | E(HARM)=0.000 E(CDIH)=14.989 E(NCS )=0.000 E(NOE )=34.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=460.389 E(kin)=57.039 temperature=4.017 | | Etotal =463.205 grad(E)=0.605 E(BOND)=79.395 E(ANGL)=52.583 | | E(DIHE)=91.350 E(IMPR)=16.170 E(VDW )=84.520 E(ELEC)=338.563 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1665.192 E(kin)=7091.092 temperature=499.356 | | Etotal =-8756.285 grad(E)=34.974 E(BOND)=2179.072 E(ANGL)=2021.887 | | E(DIHE)=1512.883 E(IMPR)=237.168 E(VDW )=353.779 E(ELEC)=-15104.244 | | E(HARM)=0.000 E(CDIH)=15.784 E(NCS )=0.000 E(NOE )=27.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1694.299 E(kin)=7099.674 temperature=499.961 | | Etotal =-8793.973 grad(E)=34.883 E(BOND)=2166.366 E(ANGL)=2029.953 | | E(DIHE)=1498.593 E(IMPR)=217.421 E(VDW )=350.787 E(ELEC)=-15102.045 | | E(HARM)=0.000 E(CDIH)=14.873 E(NCS )=0.000 E(NOE )=30.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.655 E(kin)=30.812 temperature=2.170 | | Etotal =32.207 grad(E)=0.185 E(BOND)=31.214 E(ANGL)=26.917 | | E(DIHE)=10.694 E(IMPR)=7.427 E(VDW )=31.536 E(ELEC)=33.707 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1071.229 E(kin)=7112.595 temperature=500.871 | | Etotal =-8183.824 grad(E)=35.670 E(BOND)=2256.276 E(ANGL)=2053.081 | | E(DIHE)=1590.104 E(IMPR)=216.826 E(VDW )=429.635 E(ELEC)=-14779.075 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=34.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=477.510 E(kin)=55.589 temperature=3.915 | | Etotal =478.704 grad(E)=0.626 E(BOND)=81.039 E(ANGL)=51.503 | | E(DIHE)=91.703 E(IMPR)=15.673 E(VDW )=84.786 E(ELEC)=338.508 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1660.262 E(kin)=7047.785 temperature=496.307 | | Etotal =-8708.047 grad(E)=35.135 E(BOND)=2162.055 E(ANGL)=2122.666 | | E(DIHE)=1503.729 E(IMPR)=254.481 E(VDW )=481.591 E(ELEC)=-15272.623 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=25.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1685.840 E(kin)=7098.957 temperature=499.910 | | Etotal =-8784.798 grad(E)=34.926 E(BOND)=2177.514 E(ANGL)=2030.670 | | E(DIHE)=1517.068 E(IMPR)=243.255 E(VDW )=386.381 E(ELEC)=-15183.541 | | E(HARM)=0.000 E(CDIH)=14.258 E(NCS )=0.000 E(NOE )=29.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.864 E(kin)=37.597 temperature=2.648 | | Etotal =40.349 grad(E)=0.267 E(BOND)=36.753 E(ANGL)=33.571 | | E(DIHE)=9.399 E(IMPR)=9.898 E(VDW )=59.541 E(ELEC)=71.648 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1115.130 E(kin)=7111.621 temperature=500.802 | | Etotal =-8226.751 grad(E)=35.617 E(BOND)=2250.650 E(ANGL)=2051.480 | | E(DIHE)=1584.887 E(IMPR)=218.714 E(VDW )=426.546 E(ELEC)=-14807.965 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=34.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=486.620 E(kin)=54.614 temperature=3.846 | | Etotal =486.683 grad(E)=0.637 E(BOND)=81.278 E(ANGL)=50.763 | | E(DIHE)=90.382 E(IMPR)=16.776 E(VDW )=83.979 E(ELEC)=342.958 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=6.692 | | 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 546147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1798.300 E(kin)=7069.647 temperature=497.846 | | Etotal =-8867.947 grad(E)=35.183 E(BOND)=2183.464 E(ANGL)=2050.104 | | E(DIHE)=1504.877 E(IMPR)=234.615 E(VDW )=351.059 E(ELEC)=-15259.234 | | E(HARM)=0.000 E(CDIH)=18.330 E(NCS )=0.000 E(NOE )=48.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1669.478 E(kin)=7118.586 temperature=501.292 | | Etotal =-8788.065 grad(E)=34.996 E(BOND)=2184.857 E(ANGL)=2070.440 | | E(DIHE)=1498.804 E(IMPR)=244.290 E(VDW )=440.210 E(ELEC)=-15275.555 | | E(HARM)=0.000 E(CDIH)=15.012 E(NCS )=0.000 E(NOE )=33.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.722 E(kin)=58.857 temperature=4.145 | | Etotal =88.193 grad(E)=0.353 E(BOND)=35.048 E(ANGL)=28.460 | | E(DIHE)=7.016 E(IMPR)=5.905 E(VDW )=38.050 E(ELEC)=41.625 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=5.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1152.086 E(kin)=7112.085 temperature=500.835 | | Etotal =-8264.172 grad(E)=35.576 E(BOND)=2246.264 E(ANGL)=2052.744 | | E(DIHE)=1579.148 E(IMPR)=220.419 E(VDW )=427.457 E(ELEC)=-14839.138 | | E(HARM)=0.000 E(CDIH)=14.934 E(NCS )=0.000 E(NOE )=34.000 | | 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 750 steps ----------------------- | E(kin)+E(total)=490.238 E(kin)=54.935 temperature=3.869 | | Etotal =491.114 grad(E)=0.641 E(BOND)=80.728 E(ANGL)=49.815 | | E(DIHE)=89.937 E(IMPR)=17.484 E(VDW )=81.795 E(ELEC)=351.423 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=6.638 | | 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 550069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1728.909 E(kin)=7131.764 temperature=502.220 | | Etotal =-8860.673 grad(E)=34.779 E(BOND)=2129.878 E(ANGL)=2015.151 | | E(DIHE)=1511.662 E(IMPR)=224.915 E(VDW )=292.412 E(ELEC)=-15084.985 | | E(HARM)=0.000 E(CDIH)=13.530 E(NCS )=0.000 E(NOE )=36.764 | | 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)=-1794.106 E(kin)=7092.391 temperature=499.448 | | Etotal =-8886.497 grad(E)=34.786 E(BOND)=2155.133 E(ANGL)=2020.340 | | E(DIHE)=1511.104 E(IMPR)=221.435 E(VDW )=261.735 E(ELEC)=-15106.035 | | E(HARM)=0.000 E(CDIH)=14.810 E(NCS )=0.000 E(NOE )=34.981 | | 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)=38.064 E(kin)=39.553 temperature=2.785 | | Etotal =56.259 grad(E)=0.187 E(BOND)=36.959 E(ANGL)=27.297 | | E(DIHE)=10.698 E(IMPR)=6.642 E(VDW )=43.692 E(ELEC)=76.365 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=11.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1192.213 E(kin)=7110.854 temperature=500.748 | | Etotal =-8303.067 grad(E)=35.526 E(BOND)=2240.568 E(ANGL)=2050.719 | | E(DIHE)=1574.895 E(IMPR)=220.482 E(VDW )=417.099 E(ELEC)=-14855.819 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=34.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=499.555 E(kin)=54.311 temperature=3.825 | | Etotal =499.008 grad(E)=0.651 E(BOND)=81.742 E(ANGL)=49.341 | | E(DIHE)=88.666 E(IMPR)=17.012 E(VDW )=89.447 E(ELEC)=346.869 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=7.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1693.643 E(kin)=7070.083 temperature=497.877 | | Etotal =-8763.727 grad(E)=35.188 E(BOND)=2213.588 E(ANGL)=1993.704 | | E(DIHE)=1526.020 E(IMPR)=237.772 E(VDW )=319.855 E(ELEC)=-15103.561 | | E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=33.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.445 E(kin)=7095.177 temperature=499.644 | | Etotal =-8855.622 grad(E)=34.816 E(BOND)=2164.835 E(ANGL)=2005.602 | | E(DIHE)=1509.611 E(IMPR)=222.576 E(VDW )=360.033 E(ELEC)=-15166.476 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=34.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.639 E(kin)=48.849 temperature=3.440 | | Etotal =68.378 grad(E)=0.239 E(BOND)=32.202 E(ANGL)=17.197 | | E(DIHE)=11.261 E(IMPR)=11.243 E(VDW )=51.059 E(ELEC)=41.972 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1225.638 E(kin)=7109.932 temperature=500.683 | | Etotal =-8335.570 grad(E)=35.485 E(BOND)=2236.114 E(ANGL)=2048.065 | | E(DIHE)=1571.055 E(IMPR)=220.605 E(VDW )=413.742 E(ELEC)=-14874.093 | | E(HARM)=0.000 E(CDIH)=14.859 E(NCS )=0.000 E(NOE )=34.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=502.877 E(kin)=54.131 temperature=3.812 | | Etotal =501.538 grad(E)=0.656 E(BOND)=81.653 E(ANGL)=49.208 | | E(DIHE)=87.422 E(IMPR)=16.735 E(VDW )=88.678 E(ELEC)=344.510 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=6.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1717.138 E(kin)=7147.872 temperature=503.355 | | Etotal =-8865.010 grad(E)=34.954 E(BOND)=2122.604 E(ANGL)=2022.726 | | E(DIHE)=1505.983 E(IMPR)=221.543 E(VDW )=235.378 E(ELEC)=-15020.438 | | E(HARM)=0.000 E(CDIH)=21.327 E(NCS )=0.000 E(NOE )=25.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.495 E(kin)=7105.225 temperature=500.351 | | Etotal =-8815.720 grad(E)=34.867 E(BOND)=2157.105 E(ANGL)=2019.440 | | E(DIHE)=1516.618 E(IMPR)=233.266 E(VDW )=275.934 E(ELEC)=-15068.113 | | E(HARM)=0.000 E(CDIH)=16.547 E(NCS )=0.000 E(NOE )=33.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.570 E(kin)=44.809 temperature=3.155 | | Etotal =45.066 grad(E)=0.177 E(BOND)=37.158 E(ANGL)=27.355 | | E(DIHE)=9.079 E(IMPR)=7.343 E(VDW )=32.868 E(ELEC)=51.148 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=7.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1252.575 E(kin)=7109.671 temperature=500.665 | | Etotal =-8362.245 grad(E)=35.450 E(BOND)=2231.724 E(ANGL)=2046.475 | | E(DIHE)=1568.031 E(IMPR)=221.309 E(VDW )=406.086 E(ELEC)=-14884.872 | | E(HARM)=0.000 E(CDIH)=14.953 E(NCS )=0.000 E(NOE )=34.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=501.190 E(kin)=53.666 temperature=3.779 | | Etotal =499.775 grad(E)=0.654 E(BOND)=81.860 E(ANGL)=48.697 | | E(DIHE)=85.895 E(IMPR)=16.610 E(VDW )=92.106 E(ELEC)=337.955 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1715.808 E(kin)=7080.956 temperature=498.642 | | Etotal =-8796.764 grad(E)=34.883 E(BOND)=2160.142 E(ANGL)=2040.535 | | E(DIHE)=1500.939 E(IMPR)=234.072 E(VDW )=328.161 E(ELEC)=-15098.235 | | E(HARM)=0.000 E(CDIH)=10.113 E(NCS )=0.000 E(NOE )=27.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.066 E(kin)=7098.387 temperature=499.870 | | Etotal =-8831.453 grad(E)=34.829 E(BOND)=2161.966 E(ANGL)=2021.492 | | E(DIHE)=1511.654 E(IMPR)=231.979 E(VDW )=256.469 E(ELEC)=-15060.577 | | E(HARM)=0.000 E(CDIH)=14.842 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)=21.933 E(kin)=38.046 temperature=2.679 | | Etotal =43.076 grad(E)=0.268 E(BOND)=36.391 E(ANGL)=23.648 | | E(DIHE)=8.594 E(IMPR)=6.902 E(VDW )=24.112 E(ELEC)=25.062 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=2.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1277.864 E(kin)=7109.077 temperature=500.623 | | Etotal =-8386.940 grad(E)=35.418 E(BOND)=2228.053 E(ANGL)=2045.160 | | E(DIHE)=1565.064 E(IMPR)=221.870 E(VDW )=398.212 E(ELEC)=-14894.120 | | E(HARM)=0.000 E(CDIH)=14.947 E(NCS )=0.000 E(NOE )=33.873 | | 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 950 steps ----------------------- | E(kin)+E(total)=499.508 E(kin)=53.019 temperature=3.734 | | Etotal =497.698 grad(E)=0.655 E(BOND)=81.613 E(ANGL)=48.033 | | E(DIHE)=84.570 E(IMPR)=16.418 E(VDW )=95.832 E(ELEC)=331.323 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=6.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1807.167 E(kin)=7098.033 temperature=499.845 | | Etotal =-8905.200 grad(E)=34.721 E(BOND)=2147.768 E(ANGL)=2095.169 | | E(DIHE)=1474.967 E(IMPR)=210.899 E(VDW )=289.018 E(ELEC)=-15184.200 | | E(HARM)=0.000 E(CDIH)=20.110 E(NCS )=0.000 E(NOE )=41.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1773.822 E(kin)=7111.007 temperature=500.759 | | Etotal =-8884.829 grad(E)=34.781 E(BOND)=2156.002 E(ANGL)=2007.808 | | E(DIHE)=1486.393 E(IMPR)=222.028 E(VDW )=280.297 E(ELEC)=-15094.511 | | E(HARM)=0.000 E(CDIH)=20.299 E(NCS )=0.000 E(NOE )=36.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.022 E(kin)=34.035 temperature=2.397 | | Etotal =46.112 grad(E)=0.232 E(BOND)=36.704 E(ANGL)=31.123 | | E(DIHE)=8.804 E(IMPR)=8.768 E(VDW )=35.959 E(ELEC)=54.900 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1302.661 E(kin)=7109.173 temperature=500.630 | | Etotal =-8411.835 grad(E)=35.386 E(BOND)=2224.450 E(ANGL)=2043.292 | | E(DIHE)=1561.130 E(IMPR)=221.878 E(VDW )=392.316 E(ELEC)=-14904.139 | | E(HARM)=0.000 E(CDIH)=15.215 E(NCS )=0.000 E(NOE )=34.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=498.787 E(kin)=52.236 temperature=3.678 | | Etotal =497.192 grad(E)=0.655 E(BOND)=81.496 E(ANGL)=48.026 | | E(DIHE)=84.216 E(IMPR)=16.122 E(VDW )=97.209 E(ELEC)=326.105 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=6.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1797.383 E(kin)=6977.646 temperature=491.367 | | Etotal =-8775.029 grad(E)=34.972 E(BOND)=2216.340 E(ANGL)=2121.145 | | E(DIHE)=1462.909 E(IMPR)=236.673 E(VDW )=298.230 E(ELEC)=-15160.902 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=38.423 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1822.737 E(kin)=7096.440 temperature=499.733 | | Etotal =-8919.177 grad(E)=34.770 E(BOND)=2160.878 E(ANGL)=2055.050 | | E(DIHE)=1485.213 E(IMPR)=225.833 E(VDW )=269.815 E(ELEC)=-15167.255 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=37.418 | | 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)=17.520 E(kin)=42.567 temperature=2.998 | | Etotal =44.278 grad(E)=0.146 E(BOND)=26.587 E(ANGL)=25.715 | | E(DIHE)=7.771 E(IMPR)=5.960 E(VDW )=26.957 E(ELEC)=29.063 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1327.427 E(kin)=7108.567 temperature=500.587 | | Etotal =-8435.994 grad(E)=35.356 E(BOND)=2221.423 E(ANGL)=2043.852 | | E(DIHE)=1557.515 E(IMPR)=222.067 E(VDW )=386.483 E(ELEC)=-14916.668 | | E(HARM)=0.000 E(CDIH)=15.151 E(NCS )=0.000 E(NOE )=34.184 | | 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 1050 steps ----------------------- | E(kin)+E(total)=499.222 E(kin)=51.887 temperature=3.654 | | Etotal =497.187 grad(E)=0.653 E(BOND)=80.884 E(ANGL)=47.270 | | E(DIHE)=83.779 E(IMPR)=15.810 E(VDW )=98.564 E(ELEC)=323.203 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=6.761 | | 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 569231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1810.385 E(kin)=7085.603 temperature=498.970 | | Etotal =-8895.988 grad(E)=35.004 E(BOND)=2200.054 E(ANGL)=1993.390 | | E(DIHE)=1477.970 E(IMPR)=228.644 E(VDW )=332.076 E(ELEC)=-15178.433 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=35.678 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1762.689 E(kin)=7105.320 temperature=500.358 | | Etotal =-8868.009 grad(E)=34.814 E(BOND)=2166.937 E(ANGL)=2049.110 | | E(DIHE)=1479.345 E(IMPR)=236.452 E(VDW )=300.181 E(ELEC)=-15142.879 | | E(HARM)=0.000 E(CDIH)=15.176 E(NCS )=0.000 E(NOE )=27.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.252 E(kin)=46.637 temperature=3.284 | | Etotal =64.385 grad(E)=0.240 E(BOND)=32.112 E(ANGL)=41.891 | | E(DIHE)=6.690 E(IMPR)=4.867 E(VDW )=40.791 E(ELEC)=85.073 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1347.212 E(kin)=7108.419 temperature=500.576 | | Etotal =-8455.631 grad(E)=35.332 E(BOND)=2218.946 E(ANGL)=2044.091 | | E(DIHE)=1553.962 E(IMPR)=222.720 E(VDW )=382.560 E(ELEC)=-14926.951 | | E(HARM)=0.000 E(CDIH)=15.152 E(NCS )=0.000 E(NOE )=33.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=496.197 E(kin)=51.665 temperature=3.638 | | Etotal =494.212 grad(E)=0.650 E(BOND)=80.128 E(ANGL)=47.051 | | E(DIHE)=83.468 E(IMPR)=15.769 E(VDW )=98.346 E(ELEC)=319.783 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=6.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1886.854 E(kin)=7106.695 temperature=500.455 | | Etotal =-8993.549 grad(E)=34.954 E(BOND)=2198.600 E(ANGL)=1994.580 | | E(DIHE)=1498.418 E(IMPR)=214.659 E(VDW )=289.345 E(ELEC)=-15239.449 | | E(HARM)=0.000 E(CDIH)=19.197 E(NCS )=0.000 E(NOE )=31.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1817.856 E(kin)=7109.774 temperature=500.672 | | Etotal =-8927.630 grad(E)=34.774 E(BOND)=2168.279 E(ANGL)=2015.636 | | E(DIHE)=1479.334 E(IMPR)=222.667 E(VDW )=350.734 E(ELEC)=-15212.528 | | E(HARM)=0.000 E(CDIH)=15.113 E(NCS )=0.000 E(NOE )=33.135 | | 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)=30.275 E(kin)=32.306 temperature=2.275 | | Etotal =49.295 grad(E)=0.213 E(BOND)=28.523 E(ANGL)=27.893 | | E(DIHE)=14.176 E(IMPR)=6.726 E(VDW )=32.786 E(ELEC)=37.100 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=5.518 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1367.674 E(kin)=7108.478 temperature=500.581 | | Etotal =-8476.153 grad(E)=35.308 E(BOND)=2216.743 E(ANGL)=2042.854 | | E(DIHE)=1550.717 E(IMPR)=222.718 E(VDW )=381.176 E(ELEC)=-14939.367 | | E(HARM)=0.000 E(CDIH)=15.150 E(NCS )=0.000 E(NOE )=33.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=494.731 E(kin)=50.977 temperature=3.590 | | Etotal =492.947 grad(E)=0.648 E(BOND)=79.269 E(ANGL)=46.745 | | E(DIHE)=83.093 E(IMPR)=15.486 E(VDW )=96.645 E(ELEC)=318.224 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=6.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1943.015 E(kin)=7109.065 temperature=500.622 | | Etotal =-9052.080 grad(E)=35.036 E(BOND)=2214.924 E(ANGL)=1956.318 | | E(DIHE)=1496.552 E(IMPR)=198.502 E(VDW )=262.572 E(ELEC)=-15224.276 | | E(HARM)=0.000 E(CDIH)=11.280 E(NCS )=0.000 E(NOE )=32.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1908.542 E(kin)=7108.518 temperature=500.583 | | Etotal =-9017.060 grad(E)=34.662 E(BOND)=2159.375 E(ANGL)=1983.734 | | E(DIHE)=1502.787 E(IMPR)=219.051 E(VDW )=273.088 E(ELEC)=-15197.457 | | E(HARM)=0.000 E(CDIH)=13.842 E(NCS )=0.000 E(NOE )=28.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.863 E(kin)=44.984 temperature=3.168 | | Etotal =57.380 grad(E)=0.272 E(BOND)=34.789 E(ANGL)=32.864 | | E(DIHE)=8.655 E(IMPR)=13.010 E(VDW )=10.478 E(ELEC)=33.390 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=6.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1390.211 E(kin)=7108.480 temperature=500.581 | | Etotal =-8498.690 grad(E)=35.281 E(BOND)=2214.353 E(ANGL)=2040.391 | | E(DIHE)=1548.720 E(IMPR)=222.565 E(VDW )=376.672 E(ELEC)=-14950.121 | | E(HARM)=0.000 E(CDIH)=15.096 E(NCS )=0.000 E(NOE )=33.633 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=496.285 E(kin)=50.741 temperature=3.573 | | Etotal =494.663 grad(E)=0.649 E(BOND)=78.763 E(ANGL)=47.735 | | E(DIHE)=81.924 E(IMPR)=15.408 E(VDW )=97.068 E(ELEC)=315.838 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=6.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1992.651 E(kin)=7108.162 temperature=500.558 | | Etotal =-9100.813 grad(E)=34.910 E(BOND)=2192.388 E(ANGL)=1981.262 | | E(DIHE)=1467.782 E(IMPR)=216.496 E(VDW )=261.400 E(ELEC)=-15274.813 | | E(HARM)=0.000 E(CDIH)=17.555 E(NCS )=0.000 E(NOE )=37.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1941.393 E(kin)=7106.277 temperature=500.426 | | Etotal =-9047.670 grad(E)=34.600 E(BOND)=2150.014 E(ANGL)=1995.729 | | E(DIHE)=1487.672 E(IMPR)=215.127 E(VDW )=203.837 E(ELEC)=-15143.705 | | E(HARM)=0.000 E(CDIH)=13.867 E(NCS )=0.000 E(NOE )=29.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.833 E(kin)=42.808 temperature=3.015 | | Etotal =56.308 grad(E)=0.283 E(BOND)=35.248 E(ANGL)=19.888 | | E(DIHE)=7.800 E(IMPR)=7.304 E(VDW )=32.277 E(ELEC)=64.217 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=5.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1412.258 E(kin)=7108.392 temperature=500.575 | | Etotal =-8520.650 grad(E)=35.253 E(BOND)=2211.780 E(ANGL)=2038.604 | | E(DIHE)=1546.278 E(IMPR)=222.268 E(VDW )=369.759 E(ELEC)=-14957.864 | | E(HARM)=0.000 E(CDIH)=15.047 E(NCS )=0.000 E(NOE )=33.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=498.155 E(kin)=50.450 temperature=3.553 | | Etotal =496.592 grad(E)=0.653 E(BOND)=78.512 E(ANGL)=47.748 | | E(DIHE)=81.171 E(IMPR)=15.237 E(VDW )=101.164 E(ELEC)=312.037 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=6.801 | | 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 570593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1959.865 E(kin)=7127.434 temperature=501.915 | | Etotal =-9087.299 grad(E)=34.792 E(BOND)=2160.675 E(ANGL)=2002.181 | | E(DIHE)=1486.270 E(IMPR)=210.728 E(VDW )=349.675 E(ELEC)=-15337.433 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=28.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2000.501 E(kin)=7095.852 temperature=499.691 | | Etotal =-9096.353 grad(E)=34.548 E(BOND)=2147.774 E(ANGL)=1993.849 | | E(DIHE)=1470.848 E(IMPR)=221.408 E(VDW )=334.357 E(ELEC)=-15313.923 | | E(HARM)=0.000 E(CDIH)=15.387 E(NCS )=0.000 E(NOE )=33.948 | | 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)=27.751 E(kin)=32.497 temperature=2.288 | | Etotal =42.862 grad(E)=0.260 E(BOND)=33.052 E(ANGL)=40.362 | | E(DIHE)=11.121 E(IMPR)=6.711 E(VDW )=26.217 E(ELEC)=20.943 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=6.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1434.883 E(kin)=7107.909 temperature=500.541 | | Etotal =-8542.792 grad(E)=35.226 E(BOND)=2209.318 E(ANGL)=2036.883 | | E(DIHE)=1543.377 E(IMPR)=222.235 E(VDW )=368.397 E(ELEC)=-14971.559 | | E(HARM)=0.000 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=33.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=501.438 E(kin)=49.937 temperature=3.517 | | Etotal =499.447 grad(E)=0.656 E(BOND)=78.234 E(ANGL)=48.259 | | E(DIHE)=80.935 E(IMPR)=15.000 E(VDW )=99.565 E(ELEC)=313.573 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=6.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1866.810 E(kin)=7072.119 temperature=498.020 | | Etotal =-8938.929 grad(E)=35.006 E(BOND)=2190.090 E(ANGL)=2036.524 | | E(DIHE)=1484.735 E(IMPR)=215.755 E(VDW )=243.723 E(ELEC)=-15171.201 | | E(HARM)=0.000 E(CDIH)=16.532 E(NCS )=0.000 E(NOE )=44.913 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1951.393 E(kin)=7087.254 temperature=499.086 | | Etotal =-9038.647 grad(E)=34.673 E(BOND)=2154.744 E(ANGL)=2006.407 | | E(DIHE)=1485.049 E(IMPR)=218.025 E(VDW )=319.574 E(ELEC)=-15272.686 | | E(HARM)=0.000 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=34.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.570 E(kin)=41.901 temperature=2.951 | | Etotal =63.348 grad(E)=0.260 E(BOND)=27.762 E(ANGL)=28.498 | | E(DIHE)=7.276 E(IMPR)=5.663 E(VDW )=48.526 E(ELEC)=82.303 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1454.013 E(kin)=7107.144 temperature=500.487 | | Etotal =-8561.157 grad(E)=35.206 E(BOND)=2207.296 E(ANGL)=2035.754 | | E(DIHE)=1541.217 E(IMPR)=222.079 E(VDW )=366.589 E(ELEC)=-14982.712 | | E(HARM)=0.000 E(CDIH)=15.095 E(NCS )=0.000 E(NOE )=33.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=501.701 E(kin)=49.816 temperature=3.508 | | Etotal =499.125 grad(E)=0.654 E(BOND)=77.644 E(ANGL)=48.019 | | E(DIHE)=80.194 E(IMPR)=14.781 E(VDW )=98.582 E(ELEC)=313.323 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=6.734 | | 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 568252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1784.001 E(kin)=7110.239 temperature=500.705 | | Etotal =-8894.240 grad(E)=34.410 E(BOND)=2140.516 E(ANGL)=2049.781 | | E(DIHE)=1489.508 E(IMPR)=226.681 E(VDW )=158.860 E(ELEC)=-15008.112 | | E(HARM)=0.000 E(CDIH)=9.867 E(NCS )=0.000 E(NOE )=38.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.250 E(kin)=7089.900 temperature=499.272 | | Etotal =-8925.149 grad(E)=34.766 E(BOND)=2165.525 E(ANGL)=1990.167 | | E(DIHE)=1487.602 E(IMPR)=214.295 E(VDW )=261.192 E(ELEC)=-15093.393 | | E(HARM)=0.000 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=35.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.261 E(kin)=48.395 temperature=3.408 | | Etotal =73.185 grad(E)=0.190 E(BOND)=30.037 E(ANGL)=30.802 | | E(DIHE)=5.925 E(IMPR)=6.799 E(VDW )=55.209 E(ELEC)=65.130 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=5.773 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1467.628 E(kin)=7106.529 temperature=500.443 | | Etotal =-8574.157 grad(E)=35.190 E(BOND)=2205.805 E(ANGL)=2034.126 | | E(DIHE)=1539.302 E(IMPR)=221.801 E(VDW )=362.825 E(ELEC)=-14986.665 | | E(HARM)=0.000 E(CDIH)=15.052 E(NCS )=0.000 E(NOE )=33.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=497.832 E(kin)=49.868 temperature=3.512 | | Etotal =494.957 grad(E)=0.649 E(BOND)=76.848 E(ANGL)=48.259 | | E(DIHE)=79.383 E(IMPR)=14.643 E(VDW )=99.311 E(ELEC)=308.607 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=6.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1767.278 E(kin)=7120.310 temperature=501.414 | | Etotal =-8887.588 grad(E)=34.455 E(BOND)=2113.499 E(ANGL)=1964.517 | | E(DIHE)=1525.219 E(IMPR)=226.473 E(VDW )=200.000 E(ELEC)=-14961.743 | | E(HARM)=0.000 E(CDIH)=11.624 E(NCS )=0.000 E(NOE )=32.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.611 E(kin)=7098.471 temperature=499.876 | | Etotal =-8869.081 grad(E)=34.809 E(BOND)=2168.610 E(ANGL)=1999.404 | | E(DIHE)=1505.153 E(IMPR)=226.509 E(VDW )=185.835 E(ELEC)=-15002.901 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=35.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.021 E(kin)=38.313 temperature=2.698 | | Etotal =39.311 grad(E)=0.259 E(BOND)=37.384 E(ANGL)=27.514 | | E(DIHE)=10.827 E(IMPR)=5.634 E(VDW )=17.788 E(ELEC)=28.951 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1478.076 E(kin)=7106.251 temperature=500.424 | | Etotal =-8584.327 grad(E)=35.177 E(BOND)=2204.522 E(ANGL)=2032.929 | | E(DIHE)=1538.124 E(IMPR)=221.963 E(VDW )=356.722 E(ELEC)=-14987.224 | | E(HARM)=0.000 E(CDIH)=14.992 E(NCS )=0.000 E(NOE )=33.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=492.295 E(kin)=49.537 temperature=3.488 | | Etotal =489.371 grad(E)=0.643 E(BOND)=76.133 E(ANGL)=48.113 | | E(DIHE)=78.277 E(IMPR)=14.452 E(VDW )=102.842 E(ELEC)=303.302 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1740.453 E(kin)=7078.195 temperature=498.448 | | Etotal =-8818.648 grad(E)=35.077 E(BOND)=2210.581 E(ANGL)=1916.717 | | E(DIHE)=1490.172 E(IMPR)=224.081 E(VDW )=204.580 E(ELEC)=-14935.089 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=53.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1727.648 E(kin)=7098.229 temperature=499.859 | | Etotal =-8825.877 grad(E)=34.913 E(BOND)=2176.249 E(ANGL)=2004.646 | | E(DIHE)=1502.684 E(IMPR)=235.220 E(VDW )=178.059 E(ELEC)=-14975.501 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=37.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.103 E(kin)=37.697 temperature=2.655 | | Etotal =40.387 grad(E)=0.266 E(BOND)=33.812 E(ANGL)=35.873 | | E(DIHE)=10.176 E(IMPR)=8.343 E(VDW )=16.359 E(ELEC)=23.966 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=7.773 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1486.395 E(kin)=7105.983 temperature=500.405 | | Etotal =-8592.378 grad(E)=35.168 E(BOND)=2203.580 E(ANGL)=2031.986 | | E(DIHE)=1536.943 E(IMPR)=222.405 E(VDW )=350.766 E(ELEC)=-14986.834 | | E(HARM)=0.000 E(CDIH)=15.002 E(NCS )=0.000 E(NOE )=33.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=486.105 E(kin)=49.209 temperature=3.465 | | Etotal =483.152 grad(E)=0.636 E(BOND)=75.279 E(ANGL)=48.025 | | E(DIHE)=77.246 E(IMPR)=14.487 E(VDW )=106.120 E(ELEC)=298.243 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=6.726 | | 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 564386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1724.877 E(kin)=7085.842 temperature=498.987 | | Etotal =-8810.719 grad(E)=35.075 E(BOND)=2194.372 E(ANGL)=1973.036 | | E(DIHE)=1524.037 E(IMPR)=224.617 E(VDW )=131.314 E(ELEC)=-14908.859 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=36.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1706.348 E(kin)=7098.055 temperature=499.847 | | Etotal =-8804.403 grad(E)=34.973 E(BOND)=2188.489 E(ANGL)=1974.592 | | E(DIHE)=1498.203 E(IMPR)=232.914 E(VDW )=124.876 E(ELEC)=-14871.735 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=33.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.930 E(kin)=34.565 temperature=2.434 | | Etotal =33.782 grad(E)=0.211 E(BOND)=33.813 E(ANGL)=31.056 | | E(DIHE)=6.927 E(IMPR)=11.926 E(VDW )=39.569 E(ELEC)=51.764 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=5.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1493.490 E(kin)=7105.728 temperature=500.387 | | Etotal =-8599.218 grad(E)=35.162 E(BOND)=2203.093 E(ANGL)=2030.135 | | E(DIHE)=1535.693 E(IMPR)=222.744 E(VDW )=343.480 E(ELEC)=-14983.121 | | E(HARM)=0.000 E(CDIH)=15.004 E(NCS )=0.000 E(NOE )=33.755 | | 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 1550 steps ----------------------- | E(kin)+E(total)=479.784 E(kin)=48.825 temperature=3.438 | | Etotal =476.808 grad(E)=0.627 E(BOND)=74.351 E(ANGL)=48.641 | | E(DIHE)=76.308 E(IMPR)=14.531 E(VDW )=111.989 E(ELEC)=294.244 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=6.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1819.826 E(kin)=7082.918 temperature=498.781 | | Etotal =-8902.743 grad(E)=34.983 E(BOND)=2208.453 E(ANGL)=2016.954 | | E(DIHE)=1486.936 E(IMPR)=236.234 E(VDW )=262.725 E(ELEC)=-15164.121 | | E(HARM)=0.000 E(CDIH)=10.155 E(NCS )=0.000 E(NOE )=39.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.664 E(kin)=7110.989 temperature=500.757 | | Etotal =-8893.653 grad(E)=34.916 E(BOND)=2188.436 E(ANGL)=1980.807 | | E(DIHE)=1505.498 E(IMPR)=226.034 E(VDW )=179.914 E(ELEC)=-15026.870 | | E(HARM)=0.000 E(CDIH)=11.538 E(NCS )=0.000 E(NOE )=40.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.280 E(kin)=35.597 temperature=2.507 | | Etotal =38.751 grad(E)=0.248 E(BOND)=36.783 E(ANGL)=21.553 | | E(DIHE)=12.974 E(IMPR)=7.653 E(VDW )=63.905 E(ELEC)=88.895 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=3.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1502.527 E(kin)=7105.892 temperature=500.398 | | Etotal =-8608.419 grad(E)=35.154 E(BOND)=2202.635 E(ANGL)=2028.593 | | E(DIHE)=1534.750 E(IMPR)=222.847 E(VDW )=338.368 E(ELEC)=-14984.488 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=33.981 | | 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 1600 steps ----------------------- | E(kin)+E(total)=474.922 E(kin)=48.475 temperature=3.414 | | Etotal =472.136 grad(E)=0.621 E(BOND)=73.513 E(ANGL)=48.787 | | E(DIHE)=75.324 E(IMPR)=14.377 E(VDW )=114.399 E(ELEC)=290.136 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=6.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1816.883 E(kin)=7118.301 temperature=501.272 | | Etotal =-8935.184 grad(E)=34.529 E(BOND)=2159.788 E(ANGL)=1967.655 | | E(DIHE)=1496.595 E(IMPR)=217.797 E(VDW )=124.461 E(ELEC)=-14941.663 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=23.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1804.969 E(kin)=7100.073 temperature=499.989 | | Etotal =-8905.042 grad(E)=34.936 E(BOND)=2184.195 E(ANGL)=1995.617 | | E(DIHE)=1493.902 E(IMPR)=231.047 E(VDW )=146.171 E(ELEC)=-15004.065 | | E(HARM)=0.000 E(CDIH)=14.466 E(NCS )=0.000 E(NOE )=33.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.952 E(kin)=39.579 temperature=2.787 | | Etotal =45.931 grad(E)=0.238 E(BOND)=36.821 E(ANGL)=30.817 | | E(DIHE)=5.453 E(IMPR)=5.676 E(VDW )=38.145 E(ELEC)=68.564 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1511.692 E(kin)=7105.716 temperature=500.386 | | Etotal =-8617.407 grad(E)=35.148 E(BOND)=2202.076 E(ANGL)=2027.594 | | E(DIHE)=1533.512 E(IMPR)=223.095 E(VDW )=332.544 E(ELEC)=-14985.081 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=33.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=470.561 E(kin)=48.240 temperature=3.397 | | Etotal =467.768 grad(E)=0.614 E(BOND)=72.742 E(ANGL)=48.670 | | E(DIHE)=74.510 E(IMPR)=14.261 E(VDW )=117.559 E(ELEC)=285.975 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1790.743 E(kin)=7084.281 temperature=498.877 | | Etotal =-8875.024 grad(E)=35.034 E(BOND)=2135.444 E(ANGL)=1997.857 | | E(DIHE)=1481.427 E(IMPR)=214.578 E(VDW )=197.456 E(ELEC)=-14943.978 | | E(HARM)=0.000 E(CDIH)=16.995 E(NCS )=0.000 E(NOE )=25.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.201 E(kin)=7097.261 temperature=499.791 | | Etotal =-8881.462 grad(E)=34.960 E(BOND)=2185.079 E(ANGL)=2015.935 | | E(DIHE)=1476.767 E(IMPR)=223.288 E(VDW )=170.927 E(ELEC)=-15005.123 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=34.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.310 E(kin)=46.255 temperature=3.257 | | Etotal =46.228 grad(E)=0.239 E(BOND)=35.609 E(ANGL)=32.436 | | E(DIHE)=9.848 E(IMPR)=6.363 E(VDW )=50.713 E(ELEC)=47.782 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=8.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1519.707 E(kin)=7105.467 temperature=500.369 | | Etotal =-8625.174 grad(E)=35.142 E(BOND)=2201.576 E(ANGL)=2027.251 | | E(DIHE)=1531.843 E(IMPR)=223.101 E(VDW )=327.791 E(ELEC)=-14985.671 | | E(HARM)=0.000 E(CDIH)=14.948 E(NCS )=0.000 E(NOE )=33.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=465.886 E(kin)=48.204 temperature=3.395 | | Etotal =463.060 grad(E)=0.607 E(BOND)=71.981 E(ANGL)=48.311 | | E(DIHE)=74.049 E(IMPR)=14.092 E(VDW )=119.310 E(ELEC)=281.878 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1825.016 E(kin)=7116.922 temperature=501.175 | | Etotal =-8941.938 grad(E)=34.827 E(BOND)=2150.710 E(ANGL)=2023.218 | | E(DIHE)=1492.719 E(IMPR)=236.142 E(VDW )=168.384 E(ELEC)=-15065.264 | | E(HARM)=0.000 E(CDIH)=25.783 E(NCS )=0.000 E(NOE )=26.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1783.235 E(kin)=7105.072 temperature=500.341 | | Etotal =-8888.307 grad(E)=34.886 E(BOND)=2175.384 E(ANGL)=1991.767 | | E(DIHE)=1500.292 E(IMPR)=231.374 E(VDW )=195.401 E(ELEC)=-15029.071 | | E(HARM)=0.000 E(CDIH)=16.484 E(NCS )=0.000 E(NOE )=30.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.785 E(kin)=35.135 temperature=2.474 | | Etotal =43.039 grad(E)=0.174 E(BOND)=32.130 E(ANGL)=28.167 | | E(DIHE)=9.683 E(IMPR)=7.685 E(VDW )=14.904 E(ELEC)=37.017 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=4.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1527.236 E(kin)=7105.456 temperature=500.368 | | Etotal =-8632.692 grad(E)=35.135 E(BOND)=2200.828 E(ANGL)=2026.237 | | E(DIHE)=1530.942 E(IMPR)=223.337 E(VDW )=324.008 E(ELEC)=-14986.911 | | E(HARM)=0.000 E(CDIH)=14.992 E(NCS )=0.000 E(NOE )=33.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=461.295 E(kin)=47.880 temperature=3.372 | | Etotal =458.555 grad(E)=0.600 E(BOND)=71.287 E(ANGL)=48.217 | | E(DIHE)=73.191 E(IMPR)=14.018 E(VDW )=119.671 E(ELEC)=277.986 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=6.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1770.780 E(kin)=7163.791 temperature=504.476 | | Etotal =-8934.571 grad(E)=34.854 E(BOND)=2103.303 E(ANGL)=1991.379 | | E(DIHE)=1489.371 E(IMPR)=202.104 E(VDW )=278.741 E(ELEC)=-15056.689 | | E(HARM)=0.000 E(CDIH)=20.386 E(NCS )=0.000 E(NOE )=36.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1779.358 E(kin)=7095.518 temperature=499.668 | | Etotal =-8874.876 grad(E)=34.877 E(BOND)=2171.028 E(ANGL)=1989.953 | | E(DIHE)=1494.735 E(IMPR)=219.413 E(VDW )=184.620 E(ELEC)=-14981.494 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=30.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.606 E(kin)=43.954 temperature=3.095 | | Etotal =46.636 grad(E)=0.257 E(BOND)=34.968 E(ANGL)=39.088 | | E(DIHE)=6.544 E(IMPR)=9.145 E(VDW )=48.686 E(ELEC)=50.687 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=4.380 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1534.239 E(kin)=7105.180 temperature=500.348 | | Etotal =-8639.419 grad(E)=35.128 E(BOND)=2200.000 E(ANGL)=2025.229 | | E(DIHE)=1529.936 E(IMPR)=223.228 E(VDW )=320.136 E(ELEC)=-14986.760 | | E(HARM)=0.000 E(CDIH)=15.029 E(NCS )=0.000 E(NOE )=33.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=456.749 E(kin)=47.803 temperature=3.366 | | Etotal =453.957 grad(E)=0.595 E(BOND)=70.701 E(ANGL)=48.356 | | E(DIHE)=72.420 E(IMPR)=13.921 E(VDW )=120.473 E(ELEC)=274.230 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=6.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1857.217 E(kin)=7116.372 temperature=501.137 | | Etotal =-8973.589 grad(E)=34.626 E(BOND)=2145.406 E(ANGL)=2000.986 | | E(DIHE)=1485.043 E(IMPR)=203.141 E(VDW )=361.296 E(ELEC)=-15211.607 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1804.387 E(kin)=7109.217 temperature=500.633 | | Etotal =-8913.604 grad(E)=34.923 E(BOND)=2181.111 E(ANGL)=1990.094 | | E(DIHE)=1472.247 E(IMPR)=204.171 E(VDW )=358.392 E(ELEC)=-15169.347 | | E(HARM)=0.000 E(CDIH)=15.643 E(NCS )=0.000 E(NOE )=34.085 | | 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)=25.207 E(kin)=40.516 temperature=2.853 | | Etotal =47.672 grad(E)=0.211 E(BOND)=29.831 E(ANGL)=39.881 | | E(DIHE)=9.803 E(IMPR)=4.061 E(VDW )=41.093 E(ELEC)=49.746 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=4.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1541.541 E(kin)=7105.289 temperature=500.356 | | Etotal =-8646.830 grad(E)=35.122 E(BOND)=2199.489 E(ANGL)=2024.280 | | E(DIHE)=1528.377 E(IMPR)=222.713 E(VDW )=321.170 E(ELEC)=-14991.695 | | E(HARM)=0.000 E(CDIH)=15.045 E(NCS )=0.000 E(NOE )=33.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=452.679 E(kin)=47.626 temperature=3.354 | | Etotal =450.050 grad(E)=0.589 E(BOND)=69.978 E(ANGL)=48.483 | | E(DIHE)=72.063 E(IMPR)=14.091 E(VDW )=119.187 E(ELEC)=272.237 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=6.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1813.316 E(kin)=7067.905 temperature=497.723 | | Etotal =-8881.221 grad(E)=35.041 E(BOND)=2226.080 E(ANGL)=1956.922 | | E(DIHE)=1501.651 E(IMPR)=205.670 E(VDW )=287.384 E(ELEC)=-15098.825 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=30.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1824.597 E(kin)=7094.166 temperature=499.573 | | Etotal =-8918.763 grad(E)=34.844 E(BOND)=2173.703 E(ANGL)=1969.616 | | E(DIHE)=1495.967 E(IMPR)=208.788 E(VDW )=287.588 E(ELEC)=-15096.319 | | E(HARM)=0.000 E(CDIH)=12.264 E(NCS )=0.000 E(NOE )=29.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.354 E(kin)=25.377 temperature=1.787 | | Etotal =25.789 grad(E)=0.181 E(BOND)=30.131 E(ANGL)=30.026 | | E(DIHE)=9.434 E(IMPR)=9.679 E(VDW )=27.470 E(ELEC)=42.685 | | E(HARM)=0.000 E(CDIH)=4.179 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1548.990 E(kin)=7104.996 temperature=500.335 | | Etotal =-8653.986 grad(E)=35.115 E(BOND)=2198.811 E(ANGL)=2022.841 | | E(DIHE)=1527.524 E(IMPR)=222.347 E(VDW )=320.286 E(ELEC)=-14994.448 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=33.681 | | 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 1900 steps ----------------------- | E(kin)+E(total)=448.981 E(kin)=47.208 temperature=3.324 | | Etotal =446.237 grad(E)=0.583 E(BOND)=69.347 E(ANGL)=48.877 | | E(DIHE)=71.314 E(IMPR)=14.169 E(VDW )=117.816 E(ELEC)=269.242 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=6.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1871.587 E(kin)=7065.028 temperature=497.521 | | Etotal =-8936.615 grad(E)=34.819 E(BOND)=2222.694 E(ANGL)=1985.333 | | E(DIHE)=1515.180 E(IMPR)=223.778 E(VDW )=200.062 E(ELEC)=-15128.105 | | E(HARM)=0.000 E(CDIH)=8.357 E(NCS )=0.000 E(NOE )=36.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.605 E(kin)=7106.870 temperature=500.467 | | Etotal =-8937.475 grad(E)=34.862 E(BOND)=2167.695 E(ANGL)=1993.840 | | E(DIHE)=1494.861 E(IMPR)=212.607 E(VDW )=263.058 E(ELEC)=-15119.541 | | E(HARM)=0.000 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=36.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.133 E(kin)=43.542 temperature=3.066 | | Etotal =67.662 grad(E)=0.249 E(BOND)=37.049 E(ANGL)=29.224 | | E(DIHE)=11.950 E(IMPR)=7.964 E(VDW )=21.410 E(ELEC)=58.500 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=4.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1556.211 E(kin)=7105.044 temperature=500.339 | | Etotal =-8661.255 grad(E)=35.108 E(BOND)=2198.013 E(ANGL)=2022.097 | | E(DIHE)=1526.686 E(IMPR)=222.097 E(VDW )=318.819 E(ELEC)=-14997.656 | | E(HARM)=0.000 E(CDIH)=14.939 E(NCS )=0.000 E(NOE )=33.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=445.501 E(kin)=47.119 temperature=3.318 | | Etotal =442.885 grad(E)=0.579 E(BOND)=68.885 E(ANGL)=48.689 | | E(DIHE)=70.608 E(IMPR)=14.128 E(VDW )=116.697 E(ELEC)=266.667 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=6.613 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1760.561 E(kin)=7044.387 temperature=496.067 | | Etotal =-8804.949 grad(E)=35.263 E(BOND)=2203.972 E(ANGL)=2056.744 | | E(DIHE)=1496.778 E(IMPR)=236.313 E(VDW )=214.884 E(ELEC)=-15065.662 | | E(HARM)=0.000 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=36.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1812.950 E(kin)=7087.282 temperature=499.088 | | Etotal =-8900.232 grad(E)=34.831 E(BOND)=2150.200 E(ANGL)=2034.424 | | E(DIHE)=1507.667 E(IMPR)=231.248 E(VDW )=153.974 E(ELEC)=-15023.210 | | E(HARM)=0.000 E(CDIH)=16.087 E(NCS )=0.000 E(NOE )=29.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.223 E(kin)=35.137 temperature=2.474 | | Etotal =42.689 grad(E)=0.301 E(BOND)=36.728 E(ANGL)=40.751 | | E(DIHE)=7.225 E(IMPR)=3.476 E(VDW )=21.974 E(ELEC)=31.759 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=4.851 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1562.629 E(kin)=7104.600 temperature=500.307 | | Etotal =-8667.229 grad(E)=35.101 E(BOND)=2196.818 E(ANGL)=2022.406 | | E(DIHE)=1526.211 E(IMPR)=222.326 E(VDW )=314.698 E(ELEC)=-14998.295 | | E(HARM)=0.000 E(CDIH)=14.968 E(NCS )=0.000 E(NOE )=33.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=441.736 E(kin)=46.939 temperature=3.305 | | Etotal =438.954 grad(E)=0.575 E(BOND)=68.672 E(ANGL)=48.545 | | E(DIHE)=69.793 E(IMPR)=14.034 E(VDW )=118.119 E(ELEC)=263.390 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=6.610 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4764 SELRPN: 0 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.02871 -0.01577 0.00341 ang. mom. [amu A/ps] : 124657.03640 298087.32326 82429.68065 kin. ener. [Kcal/mol] : 0.30874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 12484 exclusions, 4287 interactions(1-4) and 8197 GB exclusions NBONDS: found 567305 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)=-553.189 E(kin)=7140.945 temperature=502.867 | | Etotal =-7694.134 grad(E)=34.704 E(BOND)=2160.161 E(ANGL)=2118.992 | | E(DIHE)=2494.630 E(IMPR)=330.839 E(VDW )=214.884 E(ELEC)=-15065.662 | | E(HARM)=0.000 E(CDIH)=15.838 E(NCS )=0.000 E(NOE )=36.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-689.378 E(kin)=7090.498 temperature=499.314 | | Etotal =-7779.876 grad(E)=35.221 E(BOND)=2245.817 E(ANGL)=2089.582 | | E(DIHE)=2339.034 E(IMPR)=258.789 E(VDW )=206.489 E(ELEC)=-14976.424 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=44.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-631.698 E(kin)=7116.656 temperature=501.156 | | Etotal =-7748.354 grad(E)=35.544 E(BOND)=2217.547 E(ANGL)=2107.689 | | E(DIHE)=2400.226 E(IMPR)=290.405 E(VDW )=198.816 E(ELEC)=-15014.711 | | E(HARM)=0.000 E(CDIH)=15.796 E(NCS )=0.000 E(NOE )=35.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.375 E(kin)=73.540 temperature=5.179 | | Etotal =99.016 grad(E)=0.464 E(BOND)=51.539 E(ANGL)=50.746 | | E(DIHE)=31.758 E(IMPR)=17.611 E(VDW )=16.787 E(ELEC)=26.781 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-796.330 E(kin)=7087.114 temperature=499.076 | | Etotal =-7883.445 grad(E)=35.230 E(BOND)=2160.839 E(ANGL)=2098.507 | | E(DIHE)=2334.655 E(IMPR)=272.371 E(VDW )=283.877 E(ELEC)=-15088.672 | | E(HARM)=0.000 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=36.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-739.915 E(kin)=7113.968 temperature=500.967 | | Etotal =-7853.883 grad(E)=35.383 E(BOND)=2196.589 E(ANGL)=2096.874 | | E(DIHE)=2333.987 E(IMPR)=265.503 E(VDW )=241.587 E(ELEC)=-15044.710 | | E(HARM)=0.000 E(CDIH)=14.396 E(NCS )=0.000 E(NOE )=41.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.234 E(kin)=54.329 temperature=3.826 | | Etotal =69.067 grad(E)=0.333 E(BOND)=41.842 E(ANGL)=51.128 | | E(DIHE)=9.646 E(IMPR)=7.946 E(VDW )=17.442 E(ELEC)=41.447 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=12.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-685.806 E(kin)=7115.312 temperature=501.062 | | Etotal =-7801.118 grad(E)=35.463 E(BOND)=2207.068 E(ANGL)=2102.282 | | E(DIHE)=2367.107 E(IMPR)=277.954 E(VDW )=220.202 E(ELEC)=-15029.711 | | E(HARM)=0.000 E(CDIH)=15.096 E(NCS )=0.000 E(NOE )=38.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=83.549 E(kin)=64.666 temperature=4.554 | | Etotal =100.356 grad(E)=0.412 E(BOND)=48.097 E(ANGL)=51.224 | | E(DIHE)=40.592 E(IMPR)=18.484 E(VDW )=27.393 E(ELEC)=37.981 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=9.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-822.127 E(kin)=7089.214 temperature=499.224 | | Etotal =-7911.342 grad(E)=35.476 E(BOND)=2173.800 E(ANGL)=2135.671 | | E(DIHE)=2306.548 E(IMPR)=249.575 E(VDW )=134.256 E(ELEC)=-14962.722 | | E(HARM)=0.000 E(CDIH)=14.260 E(NCS )=0.000 E(NOE )=37.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-808.769 E(kin)=7104.360 temperature=500.291 | | Etotal =-7913.129 grad(E)=35.350 E(BOND)=2198.949 E(ANGL)=2107.016 | | E(DIHE)=2319.075 E(IMPR)=266.668 E(VDW )=229.508 E(ELEC)=-15084.372 | | E(HARM)=0.000 E(CDIH)=13.282 E(NCS )=0.000 E(NOE )=36.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.127 E(kin)=57.794 temperature=4.070 | | Etotal =60.733 grad(E)=0.338 E(BOND)=50.770 E(ANGL)=49.574 | | E(DIHE)=7.351 E(IMPR)=10.436 E(VDW )=68.436 E(ELEC)=65.634 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-726.794 E(kin)=7111.661 temperature=500.805 | | Etotal =-7838.455 grad(E)=35.425 E(BOND)=2204.362 E(ANGL)=2103.860 | | E(DIHE)=2351.096 E(IMPR)=274.192 E(VDW )=223.304 E(ELEC)=-15047.931 | | E(HARM)=0.000 E(CDIH)=14.491 E(NCS )=0.000 E(NOE )=38.171 | | 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 150 steps ----------------------- | E(kin)+E(total)=90.980 E(kin)=62.672 temperature=4.413 | | Etotal =103.594 grad(E)=0.392 E(BOND)=49.153 E(ANGL)=50.729 | | E(DIHE)=40.363 E(IMPR)=17.099 E(VDW )=45.614 E(ELEC)=55.332 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=8.490 | | 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 570903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-835.071 E(kin)=7053.107 temperature=496.681 | | Etotal =-7888.178 grad(E)=35.918 E(BOND)=2149.920 E(ANGL)=2081.757 | | E(DIHE)=2339.853 E(IMPR)=251.164 E(VDW )=157.523 E(ELEC)=-14934.299 | | E(HARM)=0.000 E(CDIH)=21.955 E(NCS )=0.000 E(NOE )=43.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-860.553 E(kin)=7102.859 temperature=500.185 | | Etotal =-7963.412 grad(E)=35.306 E(BOND)=2198.287 E(ANGL)=2051.978 | | E(DIHE)=2327.928 E(IMPR)=241.173 E(VDW )=199.711 E(ELEC)=-15034.281 | | E(HARM)=0.000 E(CDIH)=17.506 E(NCS )=0.000 E(NOE )=34.287 | | 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)=18.465 E(kin)=51.625 temperature=3.635 | | Etotal =53.810 grad(E)=0.437 E(BOND)=34.694 E(ANGL)=43.529 | | E(DIHE)=19.300 E(IMPR)=5.863 E(VDW )=30.025 E(ELEC)=45.766 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=6.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-760.234 E(kin)=7109.461 temperature=500.650 | | Etotal =-7869.695 grad(E)=35.395 E(BOND)=2202.843 E(ANGL)=2090.889 | | E(DIHE)=2345.304 E(IMPR)=265.937 E(VDW )=217.405 E(ELEC)=-15044.519 | | E(HARM)=0.000 E(CDIH)=15.245 E(NCS )=0.000 E(NOE )=37.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.224 E(kin)=60.222 temperature=4.241 | | Etotal =108.168 grad(E)=0.407 E(BOND)=46.042 E(ANGL)=53.930 | | E(DIHE)=37.625 E(IMPR)=20.792 E(VDW )=43.477 E(ELEC)=53.430 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=8.186 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.02461 0.08420 -0.05747 ang. mom. [amu A/ps] : -20594.25068 87334.38847 110094.37916 kin. ener. [Kcal/mol] : 3.13033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-1067.166 E(kin)=6708.031 temperature=472.381 | | Etotal =-7775.197 grad(E)=35.404 E(BOND)=2105.167 E(ANGL)=2139.025 | | E(DIHE)=2339.853 E(IMPR)=351.630 E(VDW )=157.523 E(ELEC)=-14934.299 | | E(HARM)=0.000 E(CDIH)=21.955 E(NCS )=0.000 E(NOE )=43.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1327.805 E(kin)=6722.052 temperature=473.368 | | Etotal =-8049.857 grad(E)=35.312 E(BOND)=2152.368 E(ANGL)=2013.276 | | E(DIHE)=2329.262 E(IMPR)=306.993 E(VDW )=106.597 E(ELEC)=-15018.205 | | E(HARM)=0.000 E(CDIH)=16.177 E(NCS )=0.000 E(NOE )=43.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1220.777 E(kin)=6779.273 temperature=477.398 | | Etotal =-8000.050 grad(E)=34.899 E(BOND)=2160.402 E(ANGL)=2003.146 | | E(DIHE)=2327.868 E(IMPR)=308.045 E(VDW )=173.826 E(ELEC)=-15023.892 | | E(HARM)=0.000 E(CDIH)=16.724 E(NCS )=0.000 E(NOE )=33.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.302 E(kin)=54.795 temperature=3.859 | | Etotal =86.371 grad(E)=0.426 E(BOND)=46.667 E(ANGL)=44.622 | | E(DIHE)=13.056 E(IMPR)=18.000 E(VDW )=27.540 E(ELEC)=32.220 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=6.689 | | 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 572611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1390.069 E(kin)=6679.601 temperature=470.379 | | Etotal =-8069.670 grad(E)=35.046 E(BOND)=2187.555 E(ANGL)=2026.425 | | E(DIHE)=2314.949 E(IMPR)=290.175 E(VDW )=200.163 E(ELEC)=-15139.413 | | E(HARM)=0.000 E(CDIH)=8.613 E(NCS )=0.000 E(NOE )=41.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1401.449 E(kin)=6751.253 temperature=475.425 | | Etotal =-8152.702 grad(E)=34.620 E(BOND)=2144.570 E(ANGL)=1977.401 | | E(DIHE)=2310.301 E(IMPR)=291.206 E(VDW )=170.791 E(ELEC)=-15099.866 | | E(HARM)=0.000 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=39.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.811 E(kin)=45.614 temperature=3.212 | | Etotal =48.370 grad(E)=0.423 E(BOND)=41.771 E(ANGL)=35.926 | | E(DIHE)=6.622 E(IMPR)=7.276 E(VDW )=30.990 E(ELEC)=49.876 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=5.414 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1311.113 E(kin)=6765.263 temperature=476.411 | | Etotal =-8076.376 grad(E)=34.759 E(BOND)=2152.486 E(ANGL)=1990.273 | | E(DIHE)=2319.084 E(IMPR)=299.626 E(VDW )=172.308 E(ELEC)=-15061.879 | | E(HARM)=0.000 E(CDIH)=15.220 E(NCS )=0.000 E(NOE )=36.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.763 E(kin)=52.324 temperature=3.685 | | Etotal =103.564 grad(E)=0.447 E(BOND)=44.988 E(ANGL)=42.504 | | E(DIHE)=13.576 E(IMPR)=16.105 E(VDW )=29.355 E(ELEC)=56.620 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1460.738 E(kin)=6834.683 temperature=481.300 | | Etotal =-8295.421 grad(E)=34.342 E(BOND)=2138.964 E(ANGL)=1947.994 | | E(DIHE)=2316.982 E(IMPR)=295.997 E(VDW )=182.855 E(ELEC)=-15220.046 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=31.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1385.511 E(kin)=6756.565 temperature=475.799 | | Etotal =-8142.076 grad(E)=34.611 E(BOND)=2140.643 E(ANGL)=1986.999 | | E(DIHE)=2310.073 E(IMPR)=288.097 E(VDW )=179.866 E(ELEC)=-15100.226 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=37.664 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.377 E(kin)=53.150 temperature=3.743 | | Etotal =71.649 grad(E)=0.351 E(BOND)=38.780 E(ANGL)=28.243 | | E(DIHE)=12.634 E(IMPR)=6.579 E(VDW )=15.135 E(ELEC)=56.012 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=5.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1335.912 E(kin)=6762.364 temperature=476.207 | | Etotal =-8098.276 grad(E)=34.710 E(BOND)=2148.538 E(ANGL)=1989.182 | | E(DIHE)=2316.081 E(IMPR)=295.783 E(VDW )=174.828 E(ELEC)=-15074.662 | | E(HARM)=0.000 E(CDIH)=15.083 E(NCS )=0.000 E(NOE )=36.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.547 E(kin)=52.761 temperature=3.715 | | Etotal =99.100 grad(E)=0.423 E(BOND)=43.379 E(ANGL)=38.376 | | E(DIHE)=13.933 E(IMPR)=14.726 E(VDW )=25.759 E(ELEC)=59.244 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=6.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1599.003 E(kin)=6757.540 temperature=475.867 | | Etotal =-8356.543 grad(E)=34.236 E(BOND)=2107.908 E(ANGL)=2005.657 | | E(DIHE)=2357.046 E(IMPR)=280.933 E(VDW )=277.868 E(ELEC)=-15432.139 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=37.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1545.163 E(kin)=6760.160 temperature=476.052 | | Etotal =-8305.323 grad(E)=34.393 E(BOND)=2126.133 E(ANGL)=1958.195 | | E(DIHE)=2344.526 E(IMPR)=300.860 E(VDW )=261.554 E(ELEC)=-15343.047 | | E(HARM)=0.000 E(CDIH)=12.741 E(NCS )=0.000 E(NOE )=33.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.749 E(kin)=34.438 temperature=2.425 | | Etotal =36.544 grad(E)=0.124 E(BOND)=36.717 E(ANGL)=28.323 | | E(DIHE)=15.886 E(IMPR)=9.172 E(VDW )=32.742 E(ELEC)=52.922 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=6.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1388.225 E(kin)=6761.813 temperature=476.168 | | Etotal =-8150.038 grad(E)=34.631 E(BOND)=2142.937 E(ANGL)=1981.435 | | E(DIHE)=2323.192 E(IMPR)=297.052 E(VDW )=196.509 E(ELEC)=-15141.758 | | E(HARM)=0.000 E(CDIH)=14.498 E(NCS )=0.000 E(NOE )=36.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.600 E(kin)=48.838 temperature=3.439 | | Etotal =125.448 grad(E)=0.396 E(BOND)=42.924 E(ANGL)=38.537 | | E(DIHE)=18.984 E(IMPR)=13.730 E(VDW )=46.647 E(ELEC)=129.762 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=6.346 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.00321 0.01215 0.01015 ang. mom. [amu A/ps] : -90001.40500-288421.09008 13525.98588 kin. ener. [Kcal/mol] : 0.07432 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-1864.960 E(kin)=6362.394 temperature=448.041 | | Etotal =-8227.354 grad(E)=33.813 E(BOND)=2067.654 E(ANGL)=2062.726 | | E(DIHE)=2357.046 E(IMPR)=393.307 E(VDW )=277.868 E(ELEC)=-15432.139 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=37.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2202.535 E(kin)=6473.649 temperature=455.876 | | Etotal =-8676.185 grad(E)=33.238 E(BOND)=2080.909 E(ANGL)=1851.175 | | E(DIHE)=2313.655 E(IMPR)=332.543 E(VDW )=266.243 E(ELEC)=-15567.008 | | E(HARM)=0.000 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=33.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2056.918 E(kin)=6434.239 temperature=453.101 | | Etotal =-8491.157 grad(E)=33.614 E(BOND)=2066.507 E(ANGL)=1915.367 | | E(DIHE)=2324.435 E(IMPR)=355.482 E(VDW )=223.314 E(ELEC)=-15425.485 | | E(HARM)=0.000 E(CDIH)=12.758 E(NCS )=0.000 E(NOE )=36.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.672 E(kin)=41.936 temperature=2.953 | | Etotal =102.852 grad(E)=0.312 E(BOND)=33.315 E(ANGL)=36.618 | | E(DIHE)=12.170 E(IMPR)=12.307 E(VDW )=33.106 E(ELEC)=68.664 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=3.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2203.307 E(kin)=6410.750 temperature=451.446 | | Etotal =-8614.057 grad(E)=33.541 E(BOND)=2109.871 E(ANGL)=1899.014 | | E(DIHE)=2316.858 E(IMPR)=342.752 E(VDW )=238.157 E(ELEC)=-15564.012 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=30.341 | | 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)=-2215.875 E(kin)=6389.519 temperature=449.951 | | Etotal =-8605.394 grad(E)=33.424 E(BOND)=2054.759 E(ANGL)=1905.558 | | E(DIHE)=2305.198 E(IMPR)=335.443 E(VDW )=274.573 E(ELEC)=-15532.205 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=37.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.463 E(kin)=39.501 temperature=2.782 | | Etotal =51.237 grad(E)=0.136 E(BOND)=24.952 E(ANGL)=22.688 | | E(DIHE)=9.886 E(IMPR)=10.865 E(VDW )=19.500 E(ELEC)=31.176 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=5.943 | | 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)=-2136.397 E(kin)=6411.879 temperature=451.526 | | Etotal =-8548.275 grad(E)=33.519 E(BOND)=2060.633 E(ANGL)=1910.463 | | E(DIHE)=2314.817 E(IMPR)=345.463 E(VDW )=248.944 E(ELEC)=-15478.845 | | E(HARM)=0.000 E(CDIH)=13.298 E(NCS )=0.000 E(NOE )=36.953 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.427 E(kin)=46.470 temperature=3.272 | | Etotal =99.319 grad(E)=0.258 E(BOND)=30.012 E(ANGL)=30.852 | | E(DIHE)=14.678 E(IMPR)=15.335 E(VDW )=37.349 E(ELEC)=75.436 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=5.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2220.825 E(kin)=6474.598 temperature=455.943 | | Etotal =-8695.423 grad(E)=32.922 E(BOND)=2016.682 E(ANGL)=1865.238 | | E(DIHE)=2308.474 E(IMPR)=334.875 E(VDW )=254.525 E(ELEC)=-15524.566 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=39.630 | | 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)=-2202.449 E(kin)=6392.660 temperature=450.172 | | Etotal =-8595.109 grad(E)=33.392 E(BOND)=2046.793 E(ANGL)=1905.632 | | E(DIHE)=2308.952 E(IMPR)=330.524 E(VDW )=284.841 E(ELEC)=-15523.729 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=39.762 | | 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)=17.250 E(kin)=36.977 temperature=2.604 | | Etotal =39.259 grad(E)=0.218 E(BOND)=30.480 E(ANGL)=31.311 | | E(DIHE)=16.132 E(IMPR)=12.082 E(VDW )=29.663 E(ELEC)=44.174 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=4.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2158.414 E(kin)=6405.472 temperature=451.075 | | Etotal =-8563.887 grad(E)=33.476 E(BOND)=2056.020 E(ANGL)=1908.852 | | E(DIHE)=2312.862 E(IMPR)=340.483 E(VDW )=260.909 E(ELEC)=-15493.806 | | E(HARM)=0.000 E(CDIH)=12.904 E(NCS )=0.000 E(NOE )=37.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.444 E(kin)=44.469 temperature=3.132 | | Etotal =87.048 grad(E)=0.253 E(BOND)=30.866 E(ANGL)=31.089 | | E(DIHE)=15.428 E(IMPR)=15.969 E(VDW )=38.854 E(ELEC)=69.942 | | E(HARM)=0.000 E(CDIH)=3.837 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 | ------------------------------------------------------------------------------- NBONDS: found 577839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2373.547 E(kin)=6365.635 temperature=448.269 | | Etotal =-8739.182 grad(E)=33.290 E(BOND)=2081.618 E(ANGL)=1844.548 | | E(DIHE)=2277.793 E(IMPR)=363.815 E(VDW )=189.220 E(ELEC)=-15541.751 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=32.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.872 E(kin)=6407.173 temperature=451.195 | | Etotal =-8665.045 grad(E)=33.341 E(BOND)=2049.755 E(ANGL)=1896.243 | | E(DIHE)=2297.593 E(IMPR)=345.876 E(VDW )=242.821 E(ELEC)=-15546.174 | | E(HARM)=0.000 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=34.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.679 E(kin)=34.385 temperature=2.421 | | Etotal =78.166 grad(E)=0.161 E(BOND)=34.605 E(ANGL)=32.097 | | E(DIHE)=17.060 E(IMPR)=8.934 E(VDW )=30.072 E(ELEC)=50.387 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2183.279 E(kin)=6405.898 temperature=451.105 | | Etotal =-8589.176 grad(E)=33.443 E(BOND)=2054.454 E(ANGL)=1905.700 | | E(DIHE)=2309.045 E(IMPR)=341.832 E(VDW )=256.387 E(ELEC)=-15506.898 | | E(HARM)=0.000 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=36.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.636 E(kin)=42.181 temperature=2.970 | | Etotal =95.547 grad(E)=0.241 E(BOND)=31.957 E(ANGL)=31.816 | | E(DIHE)=17.175 E(IMPR)=14.720 E(VDW )=37.678 E(ELEC)=69.410 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=6.202 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.06849 0.04685 -0.02660 ang. mom. [amu A/ps] : 198334.97639 -15062.04650 -26957.19580 kin. ener. [Kcal/mol] : 2.16152 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-2444.632 E(kin)=6133.907 temperature=431.951 | | Etotal =-8578.538 grad(E)=32.937 E(BOND)=2042.210 E(ANGL)=1899.073 | | E(DIHE)=2277.793 E(IMPR)=509.341 E(VDW )=189.220 E(ELEC)=-15541.751 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=32.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2894.145 E(kin)=6047.037 temperature=425.834 | | Etotal =-8941.181 grad(E)=32.185 E(BOND)=1942.931 E(ANGL)=1764.290 | | E(DIHE)=2309.142 E(IMPR)=384.897 E(VDW )=234.440 E(ELEC)=-15613.045 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=29.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2761.309 E(kin)=6089.330 temperature=428.812 | | Etotal =-8850.639 grad(E)=32.439 E(BOND)=1997.942 E(ANGL)=1783.733 | | E(DIHE)=2301.246 E(IMPR)=379.025 E(VDW )=221.718 E(ELEC)=-15583.147 | | E(HARM)=0.000 E(CDIH)=15.122 E(NCS )=0.000 E(NOE )=33.722 | | 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)=126.082 E(kin)=58.449 temperature=4.116 | | Etotal =95.219 grad(E)=0.316 E(BOND)=43.374 E(ANGL)=46.841 | | E(DIHE)=11.128 E(IMPR)=35.866 E(VDW )=23.330 E(ELEC)=37.309 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=6.297 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3021.886 E(kin)=6167.203 temperature=434.296 | | Etotal =-9189.089 grad(E)=31.541 E(BOND)=1937.947 E(ANGL)=1703.977 | | E(DIHE)=2300.095 E(IMPR)=351.688 E(VDW )=332.040 E(ELEC)=-15871.012 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=44.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2962.587 E(kin)=6052.728 temperature=426.234 | | Etotal =-9015.316 grad(E)=32.170 E(BOND)=1978.109 E(ANGL)=1739.556 | | E(DIHE)=2310.732 E(IMPR)=362.211 E(VDW )=303.338 E(ELEC)=-15756.031 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=35.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.300 E(kin)=53.969 temperature=3.801 | | Etotal =79.980 grad(E)=0.397 E(BOND)=37.244 E(ANGL)=38.655 | | E(DIHE)=6.809 E(IMPR)=7.345 E(VDW )=37.666 E(ELEC)=99.304 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=4.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2861.948 E(kin)=6071.029 temperature=427.523 | | Etotal =-8932.977 grad(E)=32.305 E(BOND)=1988.025 E(ANGL)=1761.644 | | E(DIHE)=2305.989 E(IMPR)=370.618 E(VDW )=262.528 E(ELEC)=-15669.589 | | E(HARM)=0.000 E(CDIH)=13.037 E(NCS )=0.000 E(NOE )=34.770 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.836 E(kin)=59.156 temperature=4.166 | | Etotal =120.463 grad(E)=0.383 E(BOND)=41.624 E(ANGL)=48.291 | | E(DIHE)=10.373 E(IMPR)=27.218 E(VDW )=51.449 E(ELEC)=114.450 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3154.291 E(kin)=6083.460 temperature=428.399 | | Etotal =-9237.751 grad(E)=31.363 E(BOND)=1952.646 E(ANGL)=1674.224 | | E(DIHE)=2300.962 E(IMPR)=360.561 E(VDW )=328.205 E(ELEC)=-15896.319 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=34.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3127.610 E(kin)=6049.371 temperature=425.998 | | Etotal =-9176.981 grad(E)=31.962 E(BOND)=1961.835 E(ANGL)=1718.725 | | E(DIHE)=2305.224 E(IMPR)=349.527 E(VDW )=358.915 E(ELEC)=-15919.093 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=35.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.244 E(kin)=52.216 temperature=3.677 | | Etotal =51.313 grad(E)=0.427 E(BOND)=44.096 E(ANGL)=35.963 | | E(DIHE)=11.278 E(IMPR)=11.733 E(VDW )=27.329 E(ELEC)=41.247 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=4.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2950.502 E(kin)=6063.810 temperature=427.015 | | Etotal =-9014.312 grad(E)=32.190 E(BOND)=1979.295 E(ANGL)=1747.338 | | E(DIHE)=2305.734 E(IMPR)=363.588 E(VDW )=294.657 E(ELEC)=-15752.757 | | E(HARM)=0.000 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=35.079 | | E(COUP)=0.000 E(CARB)=0.000 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)=170.974 E(kin)=57.845 temperature=4.073 | | Etotal =154.216 grad(E)=0.430 E(BOND)=44.222 E(ANGL)=48.940 | | E(DIHE)=10.689 E(IMPR)=25.271 E(VDW )=63.860 E(ELEC)=152.097 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3084.571 E(kin)=6059.103 temperature=426.683 | | Etotal =-9143.674 grad(E)=31.592 E(BOND)=2000.356 E(ANGL)=1709.563 | | E(DIHE)=2293.276 E(IMPR)=346.643 E(VDW )=375.966 E(ELEC)=-15903.556 | | E(HARM)=0.000 E(CDIH)=8.801 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3129.796 E(kin)=6026.234 temperature=424.369 | | Etotal =-9156.030 grad(E)=31.942 E(BOND)=1956.026 E(ANGL)=1714.939 | | E(DIHE)=2301.749 E(IMPR)=345.320 E(VDW )=361.021 E(ELEC)=-15880.984 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=34.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.085 E(kin)=46.770 temperature=3.294 | | Etotal =55.155 grad(E)=0.356 E(BOND)=32.705 E(ANGL)=35.103 | | E(DIHE)=10.881 E(IMPR)=12.929 E(VDW )=25.888 E(ELEC)=39.013 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=7.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2995.325 E(kin)=6054.416 temperature=426.353 | | Etotal =-9049.741 grad(E)=32.128 E(BOND)=1973.478 E(ANGL)=1739.238 | | E(DIHE)=2304.738 E(IMPR)=359.021 E(VDW )=311.248 E(ELEC)=-15784.814 | | E(HARM)=0.000 E(CDIH)=12.401 E(NCS )=0.000 E(NOE )=34.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.818 E(kin)=57.629 temperature=4.058 | | Etotal =149.543 grad(E)=0.426 E(BOND)=42.844 E(ANGL)=47.971 | | E(DIHE)=10.875 E(IMPR)=24.152 E(VDW )=63.655 E(ELEC)=144.269 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=6.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.02762 -0.02422 0.02092 ang. mom. [amu A/ps] : -66254.47077-219464.56836 -68478.44278 kin. ener. [Kcal/mol] : 0.50869 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-3235.498 E(kin)=5754.171 temperature=405.210 | | Etotal =-8989.670 grad(E)=31.342 E(BOND)=1963.764 E(ANGL)=1761.502 | | E(DIHE)=2293.276 E(IMPR)=485.301 E(VDW )=375.966 E(ELEC)=-15903.556 | | E(HARM)=0.000 E(CDIH)=8.801 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 | ------------------------------------------------------------------------------- NBONDS: found 584761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3819.262 E(kin)=5731.934 temperature=403.644 | | Etotal =-9551.196 grad(E)=30.507 E(BOND)=1843.729 E(ANGL)=1638.911 | | E(DIHE)=2293.797 E(IMPR)=351.197 E(VDW )=405.059 E(ELEC)=-16128.011 | | E(HARM)=0.000 E(CDIH)=14.299 E(NCS )=0.000 E(NOE )=29.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3583.593 E(kin)=5751.030 temperature=404.989 | | Etotal =-9334.622 grad(E)=31.166 E(BOND)=1908.527 E(ANGL)=1630.439 | | E(DIHE)=2301.720 E(IMPR)=380.742 E(VDW )=389.730 E(ELEC)=-15991.987 | | E(HARM)=0.000 E(CDIH)=12.042 E(NCS )=0.000 E(NOE )=34.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.321 E(kin)=49.078 temperature=3.456 | | Etotal =158.863 grad(E)=0.385 E(BOND)=41.021 E(ANGL)=57.306 | | E(DIHE)=8.664 E(IMPR)=27.948 E(VDW )=30.977 E(ELEC)=61.078 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=5.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3847.392 E(kin)=5693.805 temperature=400.959 | | Etotal =-9541.197 grad(E)=30.852 E(BOND)=1844.925 E(ANGL)=1620.883 | | E(DIHE)=2316.807 E(IMPR)=328.762 E(VDW )=296.004 E(ELEC)=-16002.097 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=40.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3851.824 E(kin)=5684.373 temperature=400.295 | | Etotal =-9536.197 grad(E)=30.790 E(BOND)=1870.439 E(ANGL)=1620.759 | | E(DIHE)=2297.079 E(IMPR)=349.791 E(VDW )=380.046 E(ELEC)=-16099.012 | | E(HARM)=0.000 E(CDIH)=14.229 E(NCS )=0.000 E(NOE )=30.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.767 E(kin)=41.888 temperature=2.950 | | Etotal =42.639 grad(E)=0.242 E(BOND)=40.512 E(ANGL)=31.240 | | E(DIHE)=11.282 E(IMPR)=13.782 E(VDW )=49.448 E(ELEC)=56.059 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3717.708 E(kin)=5717.702 temperature=402.642 | | Etotal =-9435.410 grad(E)=30.978 E(BOND)=1889.483 E(ANGL)=1625.599 | | E(DIHE)=2299.400 E(IMPR)=365.266 E(VDW )=384.888 E(ELEC)=-16045.499 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=32.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.208 E(kin)=56.501 temperature=3.979 | | Etotal =153.902 grad(E)=0.372 E(BOND)=44.996 E(ANGL)=46.405 | | E(DIHE)=10.323 E(IMPR)=26.926 E(VDW )=41.543 E(ELEC)=79.373 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=5.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3842.870 E(kin)=5614.938 temperature=395.405 | | Etotal =-9457.808 grad(E)=31.206 E(BOND)=1888.107 E(ANGL)=1614.684 | | E(DIHE)=2292.971 E(IMPR)=307.375 E(VDW )=300.934 E(ELEC)=-15908.965 | | E(HARM)=0.000 E(CDIH)=14.790 E(NCS )=0.000 E(NOE )=32.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3865.665 E(kin)=5678.551 temperature=399.885 | | Etotal =-9544.216 grad(E)=30.746 E(BOND)=1867.885 E(ANGL)=1595.044 | | E(DIHE)=2293.175 E(IMPR)=325.930 E(VDW )=293.056 E(ELEC)=-15962.954 | | E(HARM)=0.000 E(CDIH)=11.813 E(NCS )=0.000 E(NOE )=31.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.817 E(kin)=38.194 temperature=2.690 | | Etotal =39.732 grad(E)=0.235 E(BOND)=35.276 E(ANGL)=31.591 | | E(DIHE)=8.474 E(IMPR)=13.779 E(VDW )=18.485 E(ELEC)=53.396 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=4.411 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3767.027 E(kin)=5704.651 temperature=401.723 | | Etotal =-9471.678 grad(E)=30.901 E(BOND)=1882.284 E(ANGL)=1615.414 | | E(DIHE)=2297.325 E(IMPR)=352.154 E(VDW )=354.277 E(ELEC)=-16017.984 | | E(HARM)=0.000 E(CDIH)=12.695 E(NCS )=0.000 E(NOE )=32.157 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.751 E(kin)=54.361 temperature=3.828 | | Etotal =137.650 grad(E)=0.350 E(BOND)=43.223 E(ANGL)=44.449 | | E(DIHE)=10.178 E(IMPR)=29.841 E(VDW )=56.022 E(ELEC)=81.637 | | E(HARM)=0.000 E(CDIH)=4.031 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 | ------------------------------------------------------------------------------- NBONDS: found 585881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3872.499 E(kin)=5705.895 temperature=401.810 | | Etotal =-9578.395 grad(E)=30.612 E(BOND)=1905.539 E(ANGL)=1566.524 | | E(DIHE)=2296.932 E(IMPR)=341.421 E(VDW )=338.155 E(ELEC)=-16077.870 | | E(HARM)=0.000 E(CDIH)=15.435 E(NCS )=0.000 E(NOE )=35.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3832.346 E(kin)=5685.576 temperature=400.380 | | Etotal =-9517.922 grad(E)=30.749 E(BOND)=1874.410 E(ANGL)=1587.215 | | E(DIHE)=2306.651 E(IMPR)=329.696 E(VDW )=369.134 E(ELEC)=-16034.081 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=34.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.685 E(kin)=38.781 temperature=2.731 | | Etotal =47.823 grad(E)=0.264 E(BOND)=37.870 E(ANGL)=28.343 | | E(DIHE)=11.347 E(IMPR)=15.056 E(VDW )=25.921 E(ELEC)=54.650 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=4.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3783.357 E(kin)=5699.883 temperature=401.387 | | Etotal =-9483.239 grad(E)=30.863 E(BOND)=1880.315 E(ANGL)=1608.364 | | E(DIHE)=2299.656 E(IMPR)=346.540 E(VDW )=357.991 E(ELEC)=-16022.008 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=32.726 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.758 E(kin)=51.581 temperature=3.632 | | Etotal =123.221 grad(E)=0.337 E(BOND)=42.087 E(ANGL)=42.799 | | E(DIHE)=11.233 E(IMPR)=28.620 E(VDW )=50.628 E(ELEC)=76.116 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.03467 0.00335 0.06763 ang. mom. [amu A/ps] :-344028.41122-111044.73303 170754.38411 kin. ener. [Kcal/mol] : 1.64715 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-4097.120 E(kin)=5330.057 temperature=375.344 | | Etotal =-9427.177 grad(E)=30.457 E(BOND)=1871.490 E(ANGL)=1615.223 | | E(DIHE)=2296.932 E(IMPR)=477.989 E(VDW )=338.155 E(ELEC)=-16077.870 | | E(HARM)=0.000 E(CDIH)=15.435 E(NCS )=0.000 E(NOE )=35.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4450.649 E(kin)=5342.744 temperature=376.237 | | Etotal =-9793.392 grad(E)=30.262 E(BOND)=1784.372 E(ANGL)=1545.575 | | E(DIHE)=2294.533 E(IMPR)=290.426 E(VDW )=324.592 E(ELEC)=-16082.013 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=34.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4322.985 E(kin)=5369.957 temperature=378.154 | | Etotal =-9692.942 grad(E)=30.299 E(BOND)=1811.089 E(ANGL)=1546.912 | | E(DIHE)=2300.027 E(IMPR)=346.254 E(VDW )=357.443 E(ELEC)=-16103.979 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=35.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.272 E(kin)=42.078 temperature=2.963 | | Etotal =98.793 grad(E)=0.269 E(BOND)=42.391 E(ANGL)=39.044 | | E(DIHE)=7.789 E(IMPR)=38.926 E(VDW )=22.628 E(ELEC)=37.865 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4552.544 E(kin)=5280.908 temperature=371.883 | | Etotal =-9833.451 grad(E)=30.295 E(BOND)=1807.595 E(ANGL)=1508.324 | | E(DIHE)=2275.827 E(IMPR)=366.585 E(VDW )=269.323 E(ELEC)=-16116.083 | | E(HARM)=0.000 E(CDIH)=11.570 E(NCS )=0.000 E(NOE )=43.408 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4488.430 E(kin)=5336.159 temperature=375.774 | | Etotal =-9824.589 grad(E)=30.057 E(BOND)=1786.167 E(ANGL)=1541.229 | | E(DIHE)=2284.707 E(IMPR)=336.621 E(VDW )=276.715 E(ELEC)=-16092.396 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=30.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.875 E(kin)=25.447 temperature=1.792 | | Etotal =39.996 grad(E)=0.175 E(BOND)=37.525 E(ANGL)=33.946 | | E(DIHE)=8.009 E(IMPR)=18.051 E(VDW )=23.254 E(ELEC)=42.795 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4405.707 E(kin)=5353.058 temperature=376.964 | | Etotal =-9758.765 grad(E)=30.178 E(BOND)=1798.628 E(ANGL)=1544.070 | | E(DIHE)=2292.367 E(IMPR)=341.437 E(VDW )=317.079 E(ELEC)=-16098.188 | | E(HARM)=0.000 E(CDIH)=12.989 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.189 E(kin)=38.660 temperature=2.722 | | Etotal =100.063 grad(E)=0.257 E(BOND)=41.927 E(ANGL)=36.694 | | E(DIHE)=11.004 E(IMPR)=30.720 E(VDW )=46.429 E(ELEC)=40.818 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=6.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4583.623 E(kin)=5375.993 temperature=378.579 | | Etotal =-9959.616 grad(E)=29.881 E(BOND)=1767.369 E(ANGL)=1525.437 | | E(DIHE)=2295.102 E(IMPR)=328.970 E(VDW )=381.447 E(ELEC)=-16307.515 | | E(HARM)=0.000 E(CDIH)=14.613 E(NCS )=0.000 E(NOE )=34.961 | | 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)=-4552.382 E(kin)=5330.858 temperature=375.400 | | Etotal =-9883.240 grad(E)=29.972 E(BOND)=1778.294 E(ANGL)=1522.375 | | E(DIHE)=2282.071 E(IMPR)=353.011 E(VDW )=343.834 E(ELEC)=-16212.574 | | E(HARM)=0.000 E(CDIH)=12.845 E(NCS )=0.000 E(NOE )=36.904 | | 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)=15.205 E(kin)=28.984 temperature=2.041 | | Etotal =35.252 grad(E)=0.233 E(BOND)=30.653 E(ANGL)=20.015 | | E(DIHE)=12.410 E(IMPR)=8.950 E(VDW )=51.647 E(ELEC)=78.819 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4454.599 E(kin)=5345.658 temperature=376.442 | | Etotal =-9800.257 grad(E)=30.109 E(BOND)=1791.850 E(ANGL)=1536.838 | | E(DIHE)=2288.935 E(IMPR)=345.295 E(VDW )=325.998 E(ELEC)=-16136.316 | | E(HARM)=0.000 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=34.202 | | 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 150 steps ----------------------- | E(kin)+E(total)=118.378 E(kin)=37.228 temperature=2.622 | | Etotal =102.627 grad(E)=0.268 E(BOND)=39.711 E(ANGL)=33.701 | | E(DIHE)=12.475 E(IMPR)=26.184 E(VDW )=49.853 E(ELEC)=78.033 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=6.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4690.746 E(kin)=5292.154 temperature=372.675 | | Etotal =-9982.900 grad(E)=29.883 E(BOND)=1815.322 E(ANGL)=1468.920 | | E(DIHE)=2291.712 E(IMPR)=339.422 E(VDW )=515.158 E(ELEC)=-16447.935 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=27.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4669.178 E(kin)=5336.727 temperature=375.813 | | Etotal =-10005.905 grad(E)=29.843 E(BOND)=1770.965 E(ANGL)=1487.476 | | E(DIHE)=2297.309 E(IMPR)=341.062 E(VDW )=427.188 E(ELEC)=-16376.458 | | E(HARM)=0.000 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=33.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.207 E(kin)=30.889 temperature=2.175 | | Etotal =35.354 grad(E)=0.263 E(BOND)=34.057 E(ANGL)=27.201 | | E(DIHE)=10.569 E(IMPR)=6.396 E(VDW )=31.093 E(ELEC)=50.110 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=4.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4508.244 E(kin)=5343.425 temperature=376.285 | | Etotal =-9851.669 grad(E)=30.043 E(BOND)=1786.629 E(ANGL)=1524.498 | | E(DIHE)=2291.029 E(IMPR)=344.237 E(VDW )=351.295 E(ELEC)=-16196.352 | | E(HARM)=0.000 E(CDIH)=13.005 E(NCS )=0.000 E(NOE )=33.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.293 E(kin)=35.958 temperature=2.532 | | Etotal =127.048 grad(E)=0.290 E(BOND)=39.427 E(ANGL)=38.648 | | E(DIHE)=12.561 E(IMPR)=22.974 E(VDW )=63.447 E(ELEC)=126.520 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=5.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.04179 0.01057 -0.02503 ang. mom. [amu A/ps] : -80046.68019 96154.55302-107366.49837 kin. ener. [Kcal/mol] : 0.70725 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-4906.619 E(kin)=4923.658 temperature=346.725 | | Etotal =-9830.277 grad(E)=29.841 E(BOND)=1785.006 E(ANGL)=1516.090 | | E(DIHE)=2291.712 E(IMPR)=475.192 E(VDW )=515.158 E(ELEC)=-16447.935 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=27.970 | | 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 589471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5355.909 E(kin)=4963.343 temperature=349.520 | | Etotal =-10319.252 grad(E)=29.070 E(BOND)=1708.098 E(ANGL)=1398.609 | | E(DIHE)=2290.771 E(IMPR)=310.359 E(VDW )=419.470 E(ELEC)=-16499.165 | | E(HARM)=0.000 E(CDIH)=15.726 E(NCS )=0.000 E(NOE )=36.880 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5199.581 E(kin)=5026.075 temperature=353.937 | | Etotal =-10225.656 grad(E)=29.004 E(BOND)=1719.823 E(ANGL)=1426.717 | | E(DIHE)=2294.771 E(IMPR)=361.885 E(VDW )=410.274 E(ELEC)=-16486.347 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=33.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.092 E(kin)=50.869 temperature=3.582 | | Etotal =118.551 grad(E)=0.323 E(BOND)=31.929 E(ANGL)=31.379 | | E(DIHE)=7.146 E(IMPR)=30.649 E(VDW )=26.391 E(ELEC)=60.953 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=4.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5485.542 E(kin)=5004.596 temperature=352.425 | | Etotal =-10490.138 grad(E)=28.480 E(BOND)=1688.701 E(ANGL)=1372.822 | | E(DIHE)=2274.932 E(IMPR)=335.361 E(VDW )=459.644 E(ELEC)=-16668.244 | | E(HARM)=0.000 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=37.859 | | 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)=-5424.851 E(kin)=4986.000 temperature=351.115 | | Etotal =-10410.851 grad(E)=28.680 E(BOND)=1702.236 E(ANGL)=1413.098 | | E(DIHE)=2268.268 E(IMPR)=331.611 E(VDW )=412.075 E(ELEC)=-16588.034 | | E(HARM)=0.000 E(CDIH)=11.824 E(NCS )=0.000 E(NOE )=38.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.241 E(kin)=25.103 temperature=1.768 | | Etotal =44.792 grad(E)=0.156 E(BOND)=22.396 E(ANGL)=21.296 | | E(DIHE)=9.996 E(IMPR)=11.130 E(VDW )=19.982 E(ELEC)=48.759 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=2.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5312.216 E(kin)=5006.037 temperature=352.526 | | Etotal =-10318.253 grad(E)=28.842 E(BOND)=1711.030 E(ANGL)=1419.907 | | E(DIHE)=2281.519 E(IMPR)=346.748 E(VDW )=411.174 E(ELEC)=-16537.191 | | E(HARM)=0.000 E(CDIH)=12.692 E(NCS )=0.000 E(NOE )=35.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.929 E(kin)=44.838 temperature=3.157 | | Etotal =128.859 grad(E)=0.301 E(BOND)=28.946 E(ANGL)=27.667 | | E(DIHE)=15.846 E(IMPR)=27.581 E(VDW )=23.424 E(ELEC)=75.043 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5517.988 E(kin)=4966.289 temperature=349.727 | | Etotal =-10484.277 grad(E)=28.419 E(BOND)=1713.528 E(ANGL)=1374.876 | | E(DIHE)=2315.126 E(IMPR)=320.261 E(VDW )=533.319 E(ELEC)=-16781.222 | | E(HARM)=0.000 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=28.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5511.974 E(kin)=4973.314 temperature=350.222 | | Etotal =-10485.288 grad(E)=28.537 E(BOND)=1699.866 E(ANGL)=1396.923 | | E(DIHE)=2286.840 E(IMPR)=311.875 E(VDW )=487.670 E(ELEC)=-16713.484 | | E(HARM)=0.000 E(CDIH)=12.027 E(NCS )=0.000 E(NOE )=32.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.794 E(kin)=22.323 temperature=1.572 | | Etotal =21.199 grad(E)=0.099 E(BOND)=25.557 E(ANGL)=20.319 | | E(DIHE)=10.829 E(IMPR)=11.516 E(VDW )=17.597 E(ELEC)=39.777 | | E(HARM)=0.000 E(CDIH)=2.298 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5378.802 E(kin)=4995.130 temperature=351.758 | | Etotal =-10373.932 grad(E)=28.740 E(BOND)=1707.308 E(ANGL)=1412.246 | | E(DIHE)=2283.293 E(IMPR)=335.124 E(VDW )=436.673 E(ELEC)=-16595.955 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=34.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.170 E(kin)=41.765 temperature=2.941 | | Etotal =131.984 grad(E)=0.291 E(BOND)=28.354 E(ANGL)=27.664 | | E(DIHE)=14.587 E(IMPR)=28.664 E(VDW )=42.064 E(ELEC)=105.774 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=3.976 | | 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 590161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5540.926 E(kin)=4951.807 temperature=348.707 | | Etotal =-10492.732 grad(E)=28.283 E(BOND)=1706.472 E(ANGL)=1405.454 | | E(DIHE)=2297.211 E(IMPR)=312.374 E(VDW )=487.428 E(ELEC)=-16743.241 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=31.961 | | 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)=-5522.933 E(kin)=4972.370 temperature=350.155 | | Etotal =-10495.303 grad(E)=28.491 E(BOND)=1695.145 E(ANGL)=1398.010 | | E(DIHE)=2302.865 E(IMPR)=314.170 E(VDW )=482.749 E(ELEC)=-16732.119 | | E(HARM)=0.000 E(CDIH)=12.594 E(NCS )=0.000 E(NOE )=31.283 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.851 E(kin)=27.562 temperature=1.941 | | Etotal =31.281 grad(E)=0.199 E(BOND)=31.649 E(ANGL)=27.002 | | E(DIHE)=6.803 E(IMPR)=15.760 E(VDW )=37.488 E(ELEC)=42.021 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5414.835 E(kin)=4989.440 temperature=351.357 | | Etotal =-10404.274 grad(E)=28.678 E(BOND)=1704.267 E(ANGL)=1408.687 | | E(DIHE)=2288.186 E(IMPR)=329.885 E(VDW )=448.192 E(ELEC)=-16629.996 | | E(HARM)=0.000 E(CDIH)=12.501 E(NCS )=0.000 E(NOE )=34.003 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.005 E(kin)=39.941 temperature=2.813 | | Etotal =126.773 grad(E)=0.291 E(BOND)=29.684 E(ANGL)=28.183 | | E(DIHE)=15.588 E(IMPR)=27.579 E(VDW )=45.568 E(ELEC)=110.946 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=4.427 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.02099 -0.01804 -0.00963 ang. mom. [amu A/ps] : -88220.14293 -99685.88004 -655.47713 kin. ener. [Kcal/mol] : 0.24452 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-5753.257 E(kin)=4595.225 temperature=323.597 | | Etotal =-10348.481 grad(E)=28.362 E(BOND)=1679.356 E(ANGL)=1451.872 | | E(DIHE)=2297.211 E(IMPR)=437.323 E(VDW )=487.428 E(ELEC)=-16743.241 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=31.961 | | 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 591164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6053.431 E(kin)=4673.998 temperature=329.144 | | Etotal =-10727.429 grad(E)=28.198 E(BOND)=1696.098 E(ANGL)=1344.186 | | E(DIHE)=2309.175 E(IMPR)=312.061 E(VDW )=445.877 E(ELEC)=-16882.418 | | E(HARM)=0.000 E(CDIH)=9.607 E(NCS )=0.000 E(NOE )=37.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5920.366 E(kin)=4654.457 temperature=327.768 | | Etotal =-10574.823 grad(E)=28.329 E(BOND)=1656.134 E(ANGL)=1392.802 | | E(DIHE)=2302.052 E(IMPR)=334.037 E(VDW )=473.377 E(ELEC)=-16782.752 | | E(HARM)=0.000 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=38.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.357 E(kin)=38.530 temperature=2.713 | | Etotal =109.018 grad(E)=0.300 E(BOND)=31.176 E(ANGL)=30.970 | | E(DIHE)=6.662 E(IMPR)=31.202 E(VDW )=20.463 E(ELEC)=54.041 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=4.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6233.592 E(kin)=4581.400 temperature=322.623 | | Etotal =-10814.992 grad(E)=28.156 E(BOND)=1651.934 E(ANGL)=1332.766 | | E(DIHE)=2308.147 E(IMPR)=334.841 E(VDW )=561.824 E(ELEC)=-17051.925 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=36.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6188.949 E(kin)=4635.419 temperature=326.427 | | Etotal =-10824.368 grad(E)=27.875 E(BOND)=1620.564 E(ANGL)=1347.574 | | E(DIHE)=2307.200 E(IMPR)=309.709 E(VDW )=494.421 E(ELEC)=-16949.049 | | E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=34.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.241 E(kin)=32.946 temperature=2.320 | | Etotal =39.246 grad(E)=0.249 E(BOND)=30.212 E(ANGL)=24.100 | | E(DIHE)=5.595 E(IMPR)=16.432 E(VDW )=59.516 E(ELEC)=89.261 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=5.687 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6054.658 E(kin)=4644.938 temperature=327.098 | | Etotal =-10699.595 grad(E)=28.102 E(BOND)=1638.349 E(ANGL)=1370.188 | | E(DIHE)=2304.626 E(IMPR)=321.873 E(VDW )=483.899 E(ELEC)=-16865.901 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=36.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.020 E(kin)=37.089 temperature=2.612 | | Etotal =149.268 grad(E)=0.357 E(BOND)=35.478 E(ANGL)=35.796 | | E(DIHE)=6.668 E(IMPR)=27.744 E(VDW )=45.729 E(ELEC)=111.165 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=5.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6292.055 E(kin)=4570.239 temperature=321.837 | | Etotal =-10862.294 grad(E)=27.987 E(BOND)=1635.009 E(ANGL)=1327.857 | | E(DIHE)=2296.638 E(IMPR)=311.627 E(VDW )=567.171 E(ELEC)=-17045.774 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=29.130 | | 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)=-6318.531 E(kin)=4621.752 temperature=325.465 | | Etotal =-10940.282 grad(E)=27.706 E(BOND)=1607.557 E(ANGL)=1332.098 | | E(DIHE)=2294.229 E(IMPR)=317.250 E(VDW )=532.937 E(ELEC)=-17073.349 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=37.983 | | 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)=39.730 E(kin)=37.514 temperature=2.642 | | Etotal =44.000 grad(E)=0.264 E(BOND)=26.113 E(ANGL)=21.877 | | E(DIHE)=8.638 E(IMPR)=10.985 E(VDW )=27.109 E(ELEC)=23.112 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6142.615 E(kin)=4637.209 temperature=326.553 | | Etotal =-10779.824 grad(E)=27.970 E(BOND)=1628.085 E(ANGL)=1357.491 | | E(DIHE)=2301.160 E(IMPR)=320.332 E(VDW )=500.245 E(ELEC)=-16935.050 | | E(HARM)=0.000 E(CDIH)=10.955 E(NCS )=0.000 E(NOE )=36.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.266 E(kin)=38.802 temperature=2.732 | | Etotal =168.442 grad(E)=0.378 E(BOND)=35.737 E(ANGL)=36.554 | | E(DIHE)=8.862 E(IMPR)=23.625 E(VDW )=46.620 E(ELEC)=134.089 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=6.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6365.870 E(kin)=4622.174 temperature=325.494 | | Etotal =-10988.044 grad(E)=27.949 E(BOND)=1625.618 E(ANGL)=1288.807 | | E(DIHE)=2299.577 E(IMPR)=301.988 E(VDW )=505.445 E(ELEC)=-17058.447 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=36.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6338.765 E(kin)=4626.159 temperature=325.775 | | Etotal =-10964.925 grad(E)=27.676 E(BOND)=1609.462 E(ANGL)=1317.500 | | E(DIHE)=2299.586 E(IMPR)=311.795 E(VDW )=534.400 E(ELEC)=-17082.074 | | E(HARM)=0.000 E(CDIH)=11.268 E(NCS )=0.000 E(NOE )=33.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.623 E(kin)=39.291 temperature=2.767 | | Etotal =44.612 grad(E)=0.234 E(BOND)=26.966 E(ANGL)=25.460 | | E(DIHE)=4.838 E(IMPR)=13.883 E(VDW )=12.646 E(ELEC)=32.266 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=5.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6191.653 E(kin)=4634.447 temperature=326.359 | | Etotal =-10826.099 grad(E)=27.896 E(BOND)=1623.430 E(ANGL)=1347.493 | | E(DIHE)=2300.767 E(IMPR)=318.198 E(VDW )=508.784 E(ELEC)=-16971.806 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=36.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.185 E(kin)=39.218 temperature=2.762 | | Etotal =167.932 grad(E)=0.371 E(BOND)=34.708 E(ANGL)=38.263 | | E(DIHE)=8.076 E(IMPR)=21.919 E(VDW )=43.461 E(ELEC)=133.410 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=6.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.02569 0.00213 -0.01915 ang. mom. [amu A/ps] :-145694.42452 93323.28470 156183.79622 kin. ener. [Kcal/mol] : 0.29359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-6497.577 E(kin)=4356.871 temperature=306.812 | | Etotal =-10854.448 grad(E)=28.132 E(BOND)=1598.097 E(ANGL)=1332.352 | | E(DIHE)=2299.577 E(IMPR)=419.560 E(VDW )=505.445 E(ELEC)=-17058.447 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=36.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7008.710 E(kin)=4315.711 temperature=303.913 | | Etotal =-11324.421 grad(E)=27.132 E(BOND)=1561.190 E(ANGL)=1216.083 | | E(DIHE)=2294.848 E(IMPR)=294.025 E(VDW )=550.991 E(ELEC)=-17275.941 | | E(HARM)=0.000 E(CDIH)=9.447 E(NCS )=0.000 E(NOE )=24.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6825.167 E(kin)=4321.775 temperature=304.340 | | Etotal =-11146.943 grad(E)=27.381 E(BOND)=1569.401 E(ANGL)=1287.451 | | E(DIHE)=2311.409 E(IMPR)=315.253 E(VDW )=514.246 E(ELEC)=-17188.354 | | E(HARM)=0.000 E(CDIH)=10.477 E(NCS )=0.000 E(NOE )=33.174 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.748 E(kin)=40.358 temperature=2.842 | | Etotal =123.899 grad(E)=0.265 E(BOND)=37.480 E(ANGL)=37.291 | | E(DIHE)=9.152 E(IMPR)=26.244 E(VDW )=17.318 E(ELEC)=82.137 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7088.873 E(kin)=4303.708 temperature=303.068 | | Etotal =-11392.581 grad(E)=26.684 E(BOND)=1518.065 E(ANGL)=1212.045 | | E(DIHE)=2298.643 E(IMPR)=320.961 E(VDW )=557.632 E(ELEC)=-17351.170 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=41.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7046.693 E(kin)=4269.449 temperature=300.656 | | Etotal =-11316.141 grad(E)=27.059 E(BOND)=1546.019 E(ANGL)=1251.269 | | E(DIHE)=2291.872 E(IMPR)=291.778 E(VDW )=609.303 E(ELEC)=-17349.517 | | E(HARM)=0.000 E(CDIH)=10.047 E(NCS )=0.000 E(NOE )=33.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.158 E(kin)=34.333 temperature=2.418 | | Etotal =39.633 grad(E)=0.293 E(BOND)=43.215 E(ANGL)=24.716 | | E(DIHE)=9.030 E(IMPR)=12.501 E(VDW )=26.052 E(ELEC)=45.631 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6935.930 E(kin)=4295.612 temperature=302.498 | | Etotal =-11231.542 grad(E)=27.220 E(BOND)=1557.710 E(ANGL)=1269.360 | | E(DIHE)=2301.640 E(IMPR)=303.516 E(VDW )=561.775 E(ELEC)=-17268.936 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=33.131 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.771 E(kin)=45.698 temperature=3.218 | | Etotal =124.971 grad(E)=0.322 E(BOND)=42.105 E(ANGL)=36.442 | | E(DIHE)=13.344 E(IMPR)=23.670 E(VDW )=52.424 E(ELEC)=104.440 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=5.630 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7159.511 E(kin)=4282.744 temperature=301.592 | | Etotal =-11442.255 grad(E)=27.071 E(BOND)=1524.542 E(ANGL)=1216.354 | | E(DIHE)=2285.839 E(IMPR)=285.889 E(VDW )=597.634 E(ELEC)=-17392.142 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=28.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7131.718 E(kin)=4269.013 temperature=300.625 | | Etotal =-11400.731 grad(E)=26.955 E(BOND)=1541.156 E(ANGL)=1227.798 | | E(DIHE)=2286.220 E(IMPR)=288.850 E(VDW )=612.142 E(ELEC)=-17397.744 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=32.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.107 E(kin)=23.872 temperature=1.681 | | Etotal =28.115 grad(E)=0.227 E(BOND)=36.036 E(ANGL)=27.017 | | E(DIHE)=8.585 E(IMPR)=11.124 E(VDW )=21.079 E(ELEC)=39.508 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=4.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7001.192 E(kin)=4286.746 temperature=301.874 | | Etotal =-11287.938 grad(E)=27.131 E(BOND)=1552.192 E(ANGL)=1255.506 | | E(DIHE)=2296.500 E(IMPR)=298.627 E(VDW )=578.564 E(ELEC)=-17311.872 | | E(HARM)=0.000 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=33.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.177 E(kin)=41.706 temperature=2.937 | | Etotal =130.524 grad(E)=0.319 E(BOND)=40.935 E(ANGL)=38.891 | | E(DIHE)=14.004 E(IMPR)=21.507 E(VDW )=50.438 E(ELEC)=107.141 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=5.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7226.012 E(kin)=4299.884 temperature=302.799 | | Etotal =-11525.896 grad(E)=26.856 E(BOND)=1512.188 E(ANGL)=1209.859 | | E(DIHE)=2283.344 E(IMPR)=285.444 E(VDW )=575.423 E(ELEC)=-17434.698 | | E(HARM)=0.000 E(CDIH)=14.881 E(NCS )=0.000 E(NOE )=27.662 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7196.547 E(kin)=4269.244 temperature=300.641 | | Etotal =-11465.792 grad(E)=26.802 E(BOND)=1530.035 E(ANGL)=1237.752 | | E(DIHE)=2287.286 E(IMPR)=280.539 E(VDW )=618.940 E(ELEC)=-17464.330 | | E(HARM)=0.000 E(CDIH)=11.487 E(NCS )=0.000 E(NOE )=32.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.433 E(kin)=28.873 temperature=2.033 | | Etotal =31.048 grad(E)=0.238 E(BOND)=39.191 E(ANGL)=30.762 | | E(DIHE)=8.478 E(IMPR)=11.378 E(VDW )=27.603 E(ELEC)=46.820 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=3.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7050.031 E(kin)=4282.370 temperature=301.565 | | Etotal =-11332.402 grad(E)=27.049 E(BOND)=1546.653 E(ANGL)=1251.067 | | E(DIHE)=2294.197 E(IMPR)=294.105 E(VDW )=588.658 E(ELEC)=-17349.986 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=32.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.630 E(kin)=39.628 temperature=2.791 | | Etotal =137.657 grad(E)=0.333 E(BOND)=41.627 E(ANGL)=37.816 | | E(DIHE)=13.453 E(IMPR)=20.991 E(VDW )=49.032 E(ELEC)=116.257 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=4.931 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.00090 0.01646 0.05439 ang. mom. [amu A/ps] : -92615.93102-143834.83809 -70738.19692 kin. ener. [Kcal/mol] : 0.91955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-7528.797 E(kin)=3893.017 temperature=274.147 | | Etotal =-11421.814 grad(E)=27.185 E(BOND)=1486.597 E(ANGL)=1250.052 | | E(DIHE)=2283.344 E(IMPR)=374.925 E(VDW )=575.423 E(ELEC)=-17434.698 | | E(HARM)=0.000 E(CDIH)=14.881 E(NCS )=0.000 E(NOE )=27.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7878.293 E(kin)=3895.192 temperature=274.300 | | Etotal =-11773.486 grad(E)=26.335 E(BOND)=1465.104 E(ANGL)=1166.489 | | E(DIHE)=2289.241 E(IMPR)=290.783 E(VDW )=616.668 E(ELEC)=-17641.694 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=25.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7762.139 E(kin)=3947.084 temperature=277.955 | | Etotal =-11709.223 grad(E)=26.542 E(BOND)=1486.148 E(ANGL)=1170.578 | | E(DIHE)=2284.542 E(IMPR)=283.960 E(VDW )=621.016 E(ELEC)=-17599.330 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=31.839 | | 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 50 steps ----------------------- | E(kin)+E(total)=121.397 E(kin)=39.453 temperature=2.778 | | Etotal =101.178 grad(E)=0.236 E(BOND)=37.827 E(ANGL)=23.015 | | E(DIHE)=4.475 E(IMPR)=24.231 E(VDW )=23.125 E(ELEC)=76.452 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8024.390 E(kin)=3920.344 temperature=276.071 | | Etotal =-11944.734 grad(E)=25.841 E(BOND)=1405.944 E(ANGL)=1118.507 | | E(DIHE)=2292.317 E(IMPR)=299.130 E(VDW )=709.584 E(ELEC)=-17819.826 | | E(HARM)=0.000 E(CDIH)=9.415 E(NCS )=0.000 E(NOE )=40.194 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7967.310 E(kin)=3923.687 temperature=276.307 | | Etotal =-11890.997 grad(E)=26.247 E(BOND)=1478.842 E(ANGL)=1148.852 | | E(DIHE)=2287.241 E(IMPR)=265.335 E(VDW )=681.024 E(ELEC)=-17790.292 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=29.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.013 E(kin)=22.698 temperature=1.598 | | Etotal =49.424 grad(E)=0.191 E(BOND)=40.601 E(ANGL)=15.843 | | E(DIHE)=5.643 E(IMPR)=11.577 E(VDW )=27.731 E(ELEC)=73.597 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=4.252 | | 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)=-7864.725 E(kin)=3935.385 temperature=277.131 | | Etotal =-11800.110 grad(E)=26.394 E(BOND)=1482.495 E(ANGL)=1159.715 | | E(DIHE)=2285.891 E(IMPR)=274.648 E(VDW )=651.020 E(ELEC)=-17694.811 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=30.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.916 E(kin)=34.245 temperature=2.412 | | Etotal =120.832 grad(E)=0.261 E(BOND)=39.408 E(ANGL)=22.547 | | E(DIHE)=5.268 E(IMPR)=21.150 E(VDW )=39.397 E(ELEC)=121.439 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=3.931 | | 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 602887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8125.761 E(kin)=3908.368 temperature=275.228 | | Etotal =-12034.129 grad(E)=25.778 E(BOND)=1378.726 E(ANGL)=1154.577 | | E(DIHE)=2312.616 E(IMPR)=242.661 E(VDW )=687.543 E(ELEC)=-17850.954 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=31.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8078.872 E(kin)=3917.245 temperature=275.853 | | Etotal =-11996.117 grad(E)=26.045 E(BOND)=1468.102 E(ANGL)=1137.187 | | E(DIHE)=2302.118 E(IMPR)=265.996 E(VDW )=721.189 E(ELEC)=-17932.298 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=31.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.034 E(kin)=29.537 temperature=2.080 | | Etotal =50.476 grad(E)=0.300 E(BOND)=37.583 E(ANGL)=21.470 | | E(DIHE)=8.350 E(IMPR)=11.989 E(VDW )=31.454 E(ELEC)=39.625 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=7.036 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7936.107 E(kin)=3929.339 temperature=276.705 | | Etotal =-11865.446 grad(E)=26.278 E(BOND)=1477.697 E(ANGL)=1152.206 | | E(DIHE)=2291.300 E(IMPR)=271.764 E(VDW )=674.410 E(ELEC)=-17773.973 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=30.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.956 E(kin)=33.849 temperature=2.384 | | Etotal =138.276 grad(E)=0.320 E(BOND)=39.398 E(ANGL)=24.604 | | E(DIHE)=10.013 E(IMPR)=19.046 E(VDW )=49.585 E(ELEC)=151.289 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=5.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8076.666 E(kin)=3919.184 temperature=275.990 | | Etotal =-11995.849 grad(E)=25.956 E(BOND)=1414.709 E(ANGL)=1148.293 | | E(DIHE)=2297.639 E(IMPR)=274.272 E(VDW )=668.470 E(ELEC)=-17843.199 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=38.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8083.945 E(kin)=3900.030 temperature=274.641 | | Etotal =-11983.975 grad(E)=26.019 E(BOND)=1465.844 E(ANGL)=1143.171 | | E(DIHE)=2304.828 E(IMPR)=271.457 E(VDW )=668.476 E(ELEC)=-17877.347 | | E(HARM)=0.000 E(CDIH)=8.576 E(NCS )=0.000 E(NOE )=31.020 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.962 E(kin)=24.542 temperature=1.728 | | Etotal =22.386 grad(E)=0.141 E(BOND)=29.033 E(ANGL)=20.537 | | E(DIHE)=4.608 E(IMPR)=7.189 E(VDW )=41.206 E(ELEC)=35.026 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7973.066 E(kin)=3922.011 temperature=276.189 | | Etotal =-11895.078 grad(E)=26.213 E(BOND)=1474.734 E(ANGL)=1149.947 | | E(DIHE)=2294.682 E(IMPR)=271.687 E(VDW )=672.926 E(ELEC)=-17799.817 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=30.953 | | 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)=148.066 E(kin)=34.219 temperature=2.410 | | Etotal =130.766 grad(E)=0.307 E(BOND)=37.433 E(ANGL)=23.974 | | E(DIHE)=10.715 E(IMPR)=16.882 E(VDW )=47.698 E(ELEC)=139.558 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=5.138 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.03300 -0.01361 -0.01069 ang. mom. [amu A/ps] : -51843.98669 125573.07020 165232.91008 kin. ener. [Kcal/mol] : 0.39527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-8352.231 E(kin)=3546.049 temperature=249.714 | | Etotal =-11898.280 grad(E)=26.434 E(BOND)=1391.602 E(ANGL)=1189.122 | | E(DIHE)=2297.639 E(IMPR)=354.119 E(VDW )=668.470 E(ELEC)=-17843.199 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=38.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8739.921 E(kin)=3572.202 temperature=251.555 | | Etotal =-12312.123 grad(E)=25.383 E(BOND)=1354.082 E(ANGL)=1114.892 | | E(DIHE)=2298.362 E(IMPR)=230.978 E(VDW )=668.561 E(ELEC)=-18021.355 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=27.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8609.946 E(kin)=3597.798 temperature=253.358 | | Etotal =-12207.744 grad(E)=25.291 E(BOND)=1394.896 E(ANGL)=1096.775 | | E(DIHE)=2293.248 E(IMPR)=272.562 E(VDW )=688.454 E(ELEC)=-17994.689 | | E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=30.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.605 E(kin)=38.844 temperature=2.735 | | Etotal =93.140 grad(E)=0.358 E(BOND)=28.687 E(ANGL)=23.116 | | E(DIHE)=5.527 E(IMPR)=16.318 E(VDW )=16.187 E(ELEC)=47.956 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=3.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8964.611 E(kin)=3569.986 temperature=251.399 | | Etotal =-12534.597 grad(E)=24.686 E(BOND)=1342.749 E(ANGL)=1056.992 | | E(DIHE)=2303.913 E(IMPR)=226.859 E(VDW )=760.004 E(ELEC)=-18268.183 | | E(HARM)=0.000 E(CDIH)=9.771 E(NCS )=0.000 E(NOE )=33.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8886.386 E(kin)=3577.033 temperature=251.895 | | Etotal =-12463.418 grad(E)=24.843 E(BOND)=1379.781 E(ANGL)=1050.003 | | E(DIHE)=2300.074 E(IMPR)=253.271 E(VDW )=738.753 E(ELEC)=-18224.398 | | E(HARM)=0.000 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=28.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.104 E(kin)=27.820 temperature=1.959 | | Etotal =59.314 grad(E)=0.181 E(BOND)=31.000 E(ANGL)=20.186 | | E(DIHE)=7.650 E(IMPR)=12.437 E(VDW )=27.673 E(ELEC)=70.666 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=4.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8748.166 E(kin)=3587.415 temperature=252.627 | | Etotal =-12335.581 grad(E)=25.067 E(BOND)=1387.338 E(ANGL)=1073.389 | | E(DIHE)=2296.661 E(IMPR)=262.916 E(VDW )=713.604 E(ELEC)=-18109.543 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=29.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.649 E(kin)=35.344 temperature=2.489 | | Etotal =149.796 grad(E)=0.362 E(BOND)=30.807 E(ANGL)=31.903 | | E(DIHE)=7.495 E(IMPR)=17.422 E(VDW )=33.858 E(ELEC)=129.762 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=3.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9024.272 E(kin)=3572.692 temperature=251.590 | | Etotal =-12596.964 grad(E)=24.705 E(BOND)=1315.963 E(ANGL)=1035.255 | | E(DIHE)=2293.119 E(IMPR)=239.441 E(VDW )=773.125 E(ELEC)=-18300.441 | | E(HARM)=0.000 E(CDIH)=11.257 E(NCS )=0.000 E(NOE )=35.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8993.240 E(kin)=3557.717 temperature=250.535 | | Etotal =-12550.957 grad(E)=24.679 E(BOND)=1360.681 E(ANGL)=1035.564 | | E(DIHE)=2292.539 E(IMPR)=245.877 E(VDW )=750.120 E(ELEC)=-18277.296 | | E(HARM)=0.000 E(CDIH)=10.644 E(NCS )=0.000 E(NOE )=30.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.402 E(kin)=30.688 temperature=2.161 | | Etotal =39.420 grad(E)=0.211 E(BOND)=36.522 E(ANGL)=13.562 | | E(DIHE)=4.883 E(IMPR)=7.296 E(VDW )=14.949 E(ELEC)=37.226 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=5.609 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8829.857 E(kin)=3577.516 temperature=251.929 | | Etotal =-12407.373 grad(E)=24.938 E(BOND)=1378.452 E(ANGL)=1060.780 | | E(DIHE)=2295.287 E(IMPR)=257.237 E(VDW )=725.776 E(ELEC)=-18165.461 | | E(HARM)=0.000 E(CDIH)=10.397 E(NCS )=0.000 E(NOE )=30.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.769 E(kin)=36.643 temperature=2.580 | | Etotal =160.579 grad(E)=0.368 E(BOND)=35.146 E(ANGL)=32.523 | | E(DIHE)=7.012 E(IMPR)=16.870 E(VDW )=33.691 E(ELEC)=133.944 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=4.630 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9029.146 E(kin)=3510.079 temperature=247.181 | | Etotal =-12539.225 grad(E)=25.219 E(BOND)=1357.489 E(ANGL)=1051.295 | | E(DIHE)=2287.620 E(IMPR)=263.464 E(VDW )=787.453 E(ELEC)=-18326.966 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=29.961 | | 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)=-9029.417 E(kin)=3549.988 temperature=249.991 | | Etotal =-12579.405 grad(E)=24.652 E(BOND)=1358.804 E(ANGL)=1034.963 | | E(DIHE)=2288.651 E(IMPR)=249.155 E(VDW )=793.276 E(ELEC)=-18345.128 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=32.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.405 E(kin)=23.256 temperature=1.638 | | Etotal =24.610 grad(E)=0.197 E(BOND)=34.958 E(ANGL)=20.166 | | E(DIHE)=3.827 E(IMPR)=12.561 E(VDW )=18.524 E(ELEC)=28.400 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=3.341 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8879.747 E(kin)=3570.634 temperature=251.445 | | Etotal =-12450.381 grad(E)=24.866 E(BOND)=1373.540 E(ANGL)=1054.326 | | E(DIHE)=2293.628 E(IMPR)=255.216 E(VDW )=742.651 E(ELEC)=-18210.378 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=30.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.149 E(kin)=35.838 temperature=2.524 | | Etotal =158.239 grad(E)=0.356 E(BOND)=36.116 E(ANGL)=31.937 | | E(DIHE)=6.986 E(IMPR)=16.283 E(VDW )=42.325 E(ELEC)=140.392 | | E(HARM)=0.000 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.01317 0.01061 -0.00053 ang. mom. [amu A/ps] : -75748.10087 -56927.37952 44689.50736 kin. ener. [Kcal/mol] : 0.08147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-9265.572 E(kin)=3186.149 temperature=224.369 | | Etotal =-12451.721 grad(E)=25.996 E(BOND)=1335.362 E(ANGL)=1087.997 | | E(DIHE)=2287.620 E(IMPR)=336.392 E(VDW )=787.453 E(ELEC)=-18326.966 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=29.961 | | 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 612210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9704.609 E(kin)=3255.265 temperature=229.237 | | Etotal =-12959.874 grad(E)=24.262 E(BOND)=1260.895 E(ANGL)=926.222 | | E(DIHE)=2292.265 E(IMPR)=243.936 E(VDW )=844.776 E(ELEC)=-18573.081 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=36.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9543.730 E(kin)=3249.682 temperature=228.843 | | Etotal =-12793.413 grad(E)=24.664 E(BOND)=1316.318 E(ANGL)=991.651 | | E(DIHE)=2295.911 E(IMPR)=254.514 E(VDW )=792.207 E(ELEC)=-18484.786 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=31.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.625 E(kin)=40.431 temperature=2.847 | | Etotal =106.065 grad(E)=0.343 E(BOND)=39.206 E(ANGL)=29.006 | | E(DIHE)=6.514 E(IMPR)=19.746 E(VDW )=17.541 E(ELEC)=74.619 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=3.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9863.559 E(kin)=3175.055 temperature=223.588 | | Etotal =-13038.614 grad(E)=24.010 E(BOND)=1274.192 E(ANGL)=911.808 | | E(DIHE)=2301.871 E(IMPR)=236.507 E(VDW )=877.773 E(ELEC)=-18682.953 | | E(HARM)=0.000 E(CDIH)=13.132 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9784.388 E(kin)=3212.548 temperature=226.228 | | Etotal =-12996.936 grad(E)=24.196 E(BOND)=1301.707 E(ANGL)=958.552 | | E(DIHE)=2290.704 E(IMPR)=243.023 E(VDW )=900.352 E(ELEC)=-18730.610 | | E(HARM)=0.000 E(CDIH)=9.152 E(NCS )=0.000 E(NOE )=30.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.140 E(kin)=20.708 temperature=1.458 | | Etotal =50.764 grad(E)=0.224 E(BOND)=28.764 E(ANGL)=16.797 | | E(DIHE)=5.065 E(IMPR)=9.786 E(VDW )=25.109 E(ELEC)=60.707 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9664.059 E(kin)=3231.115 temperature=227.536 | | Etotal =-12895.174 grad(E)=24.430 E(BOND)=1309.013 E(ANGL)=975.101 | | E(DIHE)=2293.307 E(IMPR)=248.768 E(VDW )=846.279 E(ELEC)=-18607.698 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=30.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.494 E(kin)=37.101 temperature=2.613 | | Etotal =131.411 grad(E)=0.372 E(BOND)=35.151 E(ANGL)=28.907 | | E(DIHE)=6.389 E(IMPR)=16.609 E(VDW )=58.249 E(ELEC)=140.478 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=3.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9824.053 E(kin)=3182.498 temperature=224.112 | | Etotal =-13006.552 grad(E)=24.495 E(BOND)=1260.452 E(ANGL)=961.705 | | E(DIHE)=2296.489 E(IMPR)=250.521 E(VDW )=782.920 E(ELEC)=-18595.140 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=30.101 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9821.766 E(kin)=3190.803 temperature=224.697 | | Etotal =-13012.569 grad(E)=24.164 E(BOND)=1289.309 E(ANGL)=953.822 | | E(DIHE)=2302.283 E(IMPR)=240.672 E(VDW )=831.098 E(ELEC)=-18666.788 | | E(HARM)=0.000 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=29.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.185 E(kin)=18.871 temperature=1.329 | | Etotal =21.156 grad(E)=0.202 E(BOND)=23.158 E(ANGL)=19.602 | | E(DIHE)=3.494 E(IMPR)=9.328 E(VDW )=33.239 E(ELEC)=32.474 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=5.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9716.628 E(kin)=3217.678 temperature=226.590 | | Etotal =-12934.306 grad(E)=24.342 E(BOND)=1302.445 E(ANGL)=968.008 | | E(DIHE)=2296.299 E(IMPR)=246.070 E(VDW )=841.219 E(ELEC)=-18627.395 | | E(HARM)=0.000 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=30.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.096 E(kin)=37.383 temperature=2.633 | | Etotal =121.344 grad(E)=0.349 E(BOND)=32.997 E(ANGL)=28.032 | | E(DIHE)=7.013 E(IMPR)=15.082 E(VDW )=51.783 E(ELEC)=119.513 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=4.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9815.404 E(kin)=3202.365 temperature=225.511 | | Etotal =-13017.769 grad(E)=24.524 E(BOND)=1275.647 E(ANGL)=980.804 | | E(DIHE)=2302.062 E(IMPR)=265.514 E(VDW )=776.229 E(ELEC)=-18653.185 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=28.351 | | 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)=-9808.831 E(kin)=3194.852 temperature=224.982 | | Etotal =-13003.682 grad(E)=24.199 E(BOND)=1289.104 E(ANGL)=979.714 | | E(DIHE)=2291.440 E(IMPR)=241.804 E(VDW )=793.317 E(ELEC)=-18639.749 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=32.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.893 E(kin)=21.019 temperature=1.480 | | Etotal =21.847 grad(E)=0.262 E(BOND)=27.499 E(ANGL)=21.642 | | E(DIHE)=4.400 E(IMPR)=11.496 E(VDW )=8.308 E(ELEC)=36.094 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=3.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9739.679 E(kin)=3211.971 temperature=226.188 | | Etotal =-12951.650 grad(E)=24.306 E(BOND)=1299.110 E(ANGL)=970.935 | | E(DIHE)=2295.084 E(IMPR)=245.003 E(VDW )=829.244 E(ELEC)=-18630.484 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=30.668 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.765 E(kin)=35.444 temperature=2.496 | | Etotal =109.841 grad(E)=0.335 E(BOND)=32.234 E(ANGL)=27.058 | | E(DIHE)=6.794 E(IMPR)=14.389 E(VDW )=49.584 E(ELEC)=105.199 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=4.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.01800 0.00673 0.00365 ang. mom. [amu A/ps] : 86262.04400 -85389.82913 50986.03605 kin. ener. [Kcal/mol] : 0.10893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-10165.789 E(kin)=2817.637 temperature=198.419 | | Etotal =-12983.426 grad(E)=24.736 E(BOND)=1255.406 E(ANGL)=1017.244 | | E(DIHE)=2302.062 E(IMPR)=283.658 E(VDW )=776.229 E(ELEC)=-18653.185 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=28.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10498.280 E(kin)=2880.051 temperature=202.814 | | Etotal =-13378.331 grad(E)=22.898 E(BOND)=1190.070 E(ANGL)=907.196 | | E(DIHE)=2303.217 E(IMPR)=228.339 E(VDW )=841.971 E(ELEC)=-18886.515 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=30.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10370.248 E(kin)=2881.063 temperature=202.885 | | Etotal =-13251.311 grad(E)=23.247 E(BOND)=1221.580 E(ANGL)=904.665 | | E(DIHE)=2301.103 E(IMPR)=235.076 E(VDW )=830.475 E(ELEC)=-18781.040 | | E(HARM)=0.000 E(CDIH)=8.375 E(NCS )=0.000 E(NOE )=28.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.134 E(kin)=30.791 temperature=2.168 | | Etotal =86.103 grad(E)=0.395 E(BOND)=32.224 E(ANGL)=30.758 | | E(DIHE)=4.620 E(IMPR)=12.659 E(VDW )=39.274 E(ELEC)=85.070 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10654.611 E(kin)=2857.599 temperature=201.233 | | Etotal =-13512.209 grad(E)=22.734 E(BOND)=1206.551 E(ANGL)=859.545 | | E(DIHE)=2293.618 E(IMPR)=221.666 E(VDW )=991.017 E(ELEC)=-19119.546 | | E(HARM)=0.000 E(CDIH)=8.998 E(NCS )=0.000 E(NOE )=25.942 | | 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)=-10591.131 E(kin)=2858.438 temperature=201.292 | | Etotal =-13449.569 grad(E)=22.843 E(BOND)=1206.029 E(ANGL)=872.227 | | E(DIHE)=2301.019 E(IMPR)=226.799 E(VDW )=920.099 E(ELEC)=-19013.547 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=28.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.502 E(kin)=18.326 temperature=1.290 | | Etotal =43.544 grad(E)=0.263 E(BOND)=30.840 E(ANGL)=21.629 | | E(DIHE)=5.110 E(IMPR)=8.707 E(VDW )=56.427 E(ELEC)=72.457 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10480.690 E(kin)=2869.750 temperature=202.088 | | Etotal =-13350.440 grad(E)=23.045 E(BOND)=1213.804 E(ANGL)=888.446 | | E(DIHE)=2301.061 E(IMPR)=230.938 E(VDW )=875.287 E(ELEC)=-18897.294 | | E(HARM)=0.000 E(CDIH)=8.694 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 100 steps ----------------------- | E(kin)+E(total)=133.810 E(kin)=27.748 temperature=1.954 | | Etotal =120.339 grad(E)=0.392 E(BOND)=32.483 E(ANGL)=31.145 | | E(DIHE)=4.872 E(IMPR)=11.626 E(VDW )=66.116 E(ELEC)=140.564 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10671.901 E(kin)=2865.991 temperature=201.824 | | Etotal =-13537.892 grad(E)=22.367 E(BOND)=1170.807 E(ANGL)=832.067 | | E(DIHE)=2295.938 E(IMPR)=218.099 E(VDW )=898.048 E(ELEC)=-18989.489 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=29.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10694.428 E(kin)=2842.075 temperature=200.140 | | Etotal =-13536.503 grad(E)=22.661 E(BOND)=1197.513 E(ANGL)=849.974 | | E(DIHE)=2291.691 E(IMPR)=218.920 E(VDW )=934.665 E(ELEC)=-19064.962 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=28.389 | | 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)=18.334 E(kin)=25.451 temperature=1.792 | | Etotal =28.188 grad(E)=0.264 E(BOND)=26.140 E(ANGL)=13.758 | | E(DIHE)=5.220 E(IMPR)=7.249 E(VDW )=30.281 E(ELEC)=45.717 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=1.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10551.936 E(kin)=2860.525 temperature=201.439 | | Etotal =-13412.461 grad(E)=22.917 E(BOND)=1208.374 E(ANGL)=875.622 | | E(DIHE)=2297.938 E(IMPR)=226.932 E(VDW )=895.080 E(ELEC)=-18953.183 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=28.545 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.999 E(kin)=29.990 temperature=2.112 | | Etotal =132.711 grad(E)=0.398 E(BOND)=31.467 E(ANGL)=32.228 | | E(DIHE)=6.664 E(IMPR)=11.820 E(VDW )=63.272 E(ELEC)=141.831 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10638.718 E(kin)=2852.222 temperature=200.854 | | Etotal =-13490.940 grad(E)=22.560 E(BOND)=1209.672 E(ANGL)=885.578 | | E(DIHE)=2290.269 E(IMPR)=222.637 E(VDW )=913.966 E(ELEC)=-19054.652 | | E(HARM)=0.000 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=29.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10628.523 E(kin)=2836.081 temperature=199.717 | | Etotal =-13464.604 grad(E)=22.744 E(BOND)=1199.775 E(ANGL)=867.276 | | E(DIHE)=2299.751 E(IMPR)=222.454 E(VDW )=872.142 E(ELEC)=-18966.155 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=30.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.427 E(kin)=26.011 temperature=1.832 | | Etotal =30.911 grad(E)=0.315 E(BOND)=30.350 E(ANGL)=16.978 | | E(DIHE)=4.943 E(IMPR)=8.785 E(VDW )=19.516 E(ELEC)=39.489 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=2.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10571.083 E(kin)=2854.414 temperature=201.008 | | Etotal =-13425.497 grad(E)=22.874 E(BOND)=1206.224 E(ANGL)=873.535 | | E(DIHE)=2298.391 E(IMPR)=225.812 E(VDW )=889.345 E(ELEC)=-18956.426 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=28.948 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.744 E(kin)=30.915 temperature=2.177 | | Etotal =118.144 grad(E)=0.386 E(BOND)=31.413 E(ANGL)=29.396 | | E(DIHE)=6.327 E(IMPR)=11.307 E(VDW )=56.537 E(ELEC)=124.533 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=2.610 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.00055 0.02722 -0.01275 ang. mom. [amu A/ps] : 38441.14248 -9668.05611 -54641.50219 kin. ener. [Kcal/mol] : 0.25721 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-11054.759 E(kin)=2412.710 temperature=169.904 | | Etotal =-13467.469 grad(E)=22.647 E(BOND)=1191.484 E(ANGL)=919.922 | | E(DIHE)=2290.269 E(IMPR)=229.952 E(VDW )=913.966 E(ELEC)=-19054.652 | | E(HARM)=0.000 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=29.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11395.464 E(kin)=2510.170 temperature=176.767 | | Etotal =-13905.634 grad(E)=21.074 E(BOND)=1138.312 E(ANGL)=786.733 | | E(DIHE)=2291.232 E(IMPR)=208.745 E(VDW )=915.797 E(ELEC)=-19282.317 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=29.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11248.605 E(kin)=2527.827 temperature=178.010 | | Etotal =-13776.432 grad(E)=21.557 E(BOND)=1146.608 E(ANGL)=815.972 | | E(DIHE)=2289.818 E(IMPR)=209.339 E(VDW )=900.435 E(ELEC)=-19175.762 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=28.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.785 E(kin)=27.224 temperature=1.917 | | Etotal =108.582 grad(E)=0.314 E(BOND)=30.702 E(ANGL)=25.797 | | E(DIHE)=3.865 E(IMPR)=9.213 E(VDW )=11.517 E(ELEC)=86.456 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=2.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11461.462 E(kin)=2463.001 temperature=173.445 | | Etotal =-13924.463 grad(E)=21.248 E(BOND)=1142.538 E(ANGL)=773.615 | | E(DIHE)=2280.716 E(IMPR)=204.819 E(VDW )=1034.301 E(ELEC)=-19392.478 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=25.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11432.443 E(kin)=2492.303 temperature=175.508 | | Etotal =-13924.746 grad(E)=21.155 E(BOND)=1132.956 E(ANGL)=785.764 | | E(DIHE)=2291.115 E(IMPR)=199.477 E(VDW )=986.434 E(ELEC)=-19354.390 | | E(HARM)=0.000 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=25.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.676 E(kin)=18.282 temperature=1.287 | | Etotal =30.367 grad(E)=0.205 E(BOND)=29.966 E(ANGL)=15.990 | | E(DIHE)=7.087 E(IMPR)=5.472 E(VDW )=31.231 E(ELEC)=48.667 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=1.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11340.524 E(kin)=2510.065 temperature=176.759 | | Etotal =-13850.589 grad(E)=21.356 E(BOND)=1139.782 E(ANGL)=800.868 | | E(DIHE)=2290.467 E(IMPR)=204.408 E(VDW )=943.434 E(ELEC)=-19265.076 | | E(HARM)=0.000 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=27.160 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.466 E(kin)=29.209 temperature=2.057 | | Etotal =108.883 grad(E)=0.333 E(BOND)=31.094 E(ANGL)=26.243 | | E(DIHE)=5.745 E(IMPR)=9.040 E(VDW )=49.020 E(ELEC)=113.572 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=2.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11501.703 E(kin)=2495.246 temperature=175.716 | | Etotal =-13996.949 grad(E)=20.894 E(BOND)=1081.265 E(ANGL)=773.900 | | E(DIHE)=2286.009 E(IMPR)=203.974 E(VDW )=958.900 E(ELEC)=-19335.687 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=28.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11472.337 E(kin)=2490.729 temperature=175.398 | | Etotal =-13963.066 grad(E)=21.073 E(BOND)=1127.049 E(ANGL)=781.528 | | E(DIHE)=2284.258 E(IMPR)=202.876 E(VDW )=1006.525 E(ELEC)=-19402.283 | | E(HARM)=0.000 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=29.247 | | 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)=14.752 E(kin)=16.499 temperature=1.162 | | Etotal =23.485 grad(E)=0.199 E(BOND)=32.474 E(ANGL)=19.629 | | E(DIHE)=3.502 E(IMPR)=9.226 E(VDW )=37.522 E(ELEC)=24.712 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=4.063 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11384.462 E(kin)=2503.620 temperature=176.305 | | Etotal =-13888.081 grad(E)=21.262 E(BOND)=1135.538 E(ANGL)=794.421 | | E(DIHE)=2288.397 E(IMPR)=203.897 E(VDW )=964.465 E(ELEC)=-19310.812 | | E(HARM)=0.000 E(CDIH)=8.157 E(NCS )=0.000 E(NOE )=27.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.116 E(kin)=27.251 temperature=1.919 | | Etotal =104.397 grad(E)=0.324 E(BOND)=32.127 E(ANGL)=25.898 | | E(DIHE)=5.887 E(IMPR)=9.131 E(VDW )=54.368 E(ELEC)=113.957 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11490.156 E(kin)=2506.734 temperature=176.525 | | Etotal =-13996.890 grad(E)=21.273 E(BOND)=1086.415 E(ANGL)=812.894 | | E(DIHE)=2273.376 E(IMPR)=210.391 E(VDW )=979.745 E(ELEC)=-19398.543 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=31.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11489.218 E(kin)=2484.502 temperature=174.959 | | Etotal =-13973.720 grad(E)=21.077 E(BOND)=1121.522 E(ANGL)=779.637 | | E(DIHE)=2278.006 E(IMPR)=208.015 E(VDW )=989.303 E(ELEC)=-19384.664 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=26.337 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.983 E(kin)=16.848 temperature=1.186 | | Etotal =16.366 grad(E)=0.151 E(BOND)=28.918 E(ANGL)=16.100 | | E(DIHE)=4.928 E(IMPR)=6.892 E(VDW )=20.264 E(ELEC)=37.588 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=2.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11410.651 E(kin)=2498.840 temperature=175.969 | | Etotal =-13909.491 grad(E)=21.216 E(BOND)=1132.034 E(ANGL)=790.725 | | E(DIHE)=2285.799 E(IMPR)=204.926 E(VDW )=970.674 E(ELEC)=-19329.275 | | E(HARM)=0.000 E(CDIH)=8.149 E(NCS )=0.000 E(NOE )=27.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.537 E(kin)=26.390 temperature=1.858 | | Etotal =98.062 grad(E)=0.301 E(BOND)=31.937 E(ANGL)=24.674 | | E(DIHE)=7.233 E(IMPR)=8.808 E(VDW )=49.348 E(ELEC)=105.430 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=3.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.00972 0.01591 0.00543 ang. mom. [amu A/ps] : -24607.38039-114667.77492 57890.60823 kin. ener. [Kcal/mol] : 0.10737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-11824.813 E(kin)=2143.602 temperature=150.953 | | Etotal =-13968.415 grad(E)=21.411 E(BOND)=1077.581 E(ANGL)=844.656 | | E(DIHE)=2273.376 E(IMPR)=215.937 E(VDW )=979.745 E(ELEC)=-19398.543 | | E(HARM)=0.000 E(CDIH)=7.584 E(NCS )=0.000 E(NOE )=31.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12173.181 E(kin)=2155.440 temperature=151.787 | | Etotal =-14328.622 grad(E)=20.069 E(BOND)=1024.128 E(ANGL)=732.378 | | E(DIHE)=2286.170 E(IMPR)=196.299 E(VDW )=1003.124 E(ELEC)=-19599.731 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=22.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12048.416 E(kin)=2172.514 temperature=152.989 | | Etotal =-14220.930 grad(E)=20.188 E(BOND)=1061.612 E(ANGL)=731.114 | | E(DIHE)=2283.827 E(IMPR)=198.783 E(VDW )=1009.512 E(ELEC)=-19540.323 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=27.486 | | 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 50 steps ----------------------- | E(kin)+E(total)=112.724 E(kin)=28.199 temperature=1.986 | | Etotal =96.297 grad(E)=0.339 E(BOND)=24.290 E(ANGL)=26.800 | | E(DIHE)=5.201 E(IMPR)=7.186 E(VDW )=12.804 E(ELEC)=72.586 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=2.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12269.088 E(kin)=2113.675 temperature=148.845 | | Etotal =-14382.763 grad(E)=19.829 E(BOND)=1015.779 E(ANGL)=710.863 | | E(DIHE)=2292.975 E(IMPR)=187.779 E(VDW )=1011.951 E(ELEC)=-19634.325 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=25.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12238.620 E(kin)=2140.773 temperature=150.754 | | Etotal =-14379.392 grad(E)=19.772 E(BOND)=1041.119 E(ANGL)=703.878 | | E(DIHE)=2290.860 E(IMPR)=182.970 E(VDW )=1016.760 E(ELEC)=-19645.590 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=24.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.478 E(kin)=17.336 temperature=1.221 | | Etotal =19.278 grad(E)=0.196 E(BOND)=29.277 E(ANGL)=16.173 | | E(DIHE)=5.975 E(IMPR)=5.716 E(VDW )=12.816 E(ELEC)=21.277 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=1.724 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12143.518 E(kin)=2156.643 temperature=151.871 | | Etotal =-14300.161 grad(E)=19.980 E(BOND)=1051.365 E(ANGL)=717.496 | | E(DIHE)=2287.343 E(IMPR)=190.876 E(VDW )=1013.136 E(ELEC)=-19592.956 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=25.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.013 E(kin)=28.279 temperature=1.991 | | Etotal =105.356 grad(E)=0.347 E(BOND)=28.785 E(ANGL)=25.987 | | E(DIHE)=6.614 E(IMPR)=10.231 E(VDW )=13.312 E(ELEC)=75.040 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12310.843 E(kin)=2127.419 temperature=149.813 | | Etotal =-14438.261 grad(E)=19.574 E(BOND)=1009.064 E(ANGL)=697.669 | | E(DIHE)=2293.768 E(IMPR)=185.109 E(VDW )=1058.792 E(ELEC)=-19715.696 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=28.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12292.625 E(kin)=2135.256 temperature=150.365 | | Etotal =-14427.880 grad(E)=19.649 E(BOND)=1042.955 E(ANGL)=696.019 | | E(DIHE)=2292.679 E(IMPR)=182.057 E(VDW )=1050.065 E(ELEC)=-19727.350 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=29.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.445 E(kin)=13.418 temperature=0.945 | | Etotal =20.158 grad(E)=0.143 E(BOND)=20.786 E(ANGL)=10.840 | | E(DIHE)=3.056 E(IMPR)=7.241 E(VDW )=13.922 E(ELEC)=26.429 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=2.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12193.220 E(kin)=2149.514 temperature=151.369 | | Etotal =-14342.734 grad(E)=19.870 E(BOND)=1048.562 E(ANGL)=710.337 | | E(DIHE)=2289.122 E(IMPR)=187.937 E(VDW )=1025.446 E(ELEC)=-19637.754 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=26.917 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.342 E(kin)=26.359 temperature=1.856 | | Etotal =105.643 grad(E)=0.333 E(BOND)=26.686 E(ANGL)=24.329 | | E(DIHE)=6.213 E(IMPR)=10.224 E(VDW )=22.041 E(ELEC)=89.446 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.931 | | 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 625533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12306.955 E(kin)=2112.303 temperature=148.749 | | Etotal =-14419.258 grad(E)=19.918 E(BOND)=1031.940 E(ANGL)=720.051 | | E(DIHE)=2286.733 E(IMPR)=200.592 E(VDW )=1101.670 E(ELEC)=-19794.612 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=26.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12299.698 E(kin)=2129.686 temperature=149.973 | | Etotal =-14429.384 grad(E)=19.626 E(BOND)=1041.081 E(ANGL)=702.294 | | E(DIHE)=2289.137 E(IMPR)=184.634 E(VDW )=1107.196 E(ELEC)=-19787.577 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.678 E(kin)=14.163 temperature=0.997 | | Etotal =14.937 grad(E)=0.135 E(BOND)=23.365 E(ANGL)=12.963 | | E(DIHE)=6.784 E(IMPR)=8.729 E(VDW )=17.948 E(ELEC)=27.073 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=1.360 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12219.840 E(kin)=2144.557 temperature=151.020 | | Etotal =-14364.397 grad(E)=19.809 E(BOND)=1046.692 E(ANGL)=708.326 | | E(DIHE)=2289.126 E(IMPR)=187.111 E(VDW )=1045.883 E(ELEC)=-19675.210 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=26.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.202 E(kin)=25.396 temperature=1.788 | | Etotal =99.166 grad(E)=0.315 E(BOND)=26.097 E(ANGL)=22.317 | | E(DIHE)=6.361 E(IMPR)=9.975 E(VDW )=41.206 E(ELEC)=101.943 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=2.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.01022 0.00184 0.01113 ang. mom. [amu A/ps] : -22147.88715 -60087.09845 133634.55438 kin. ener. [Kcal/mol] : 0.06594 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-12582.182 E(kin)=1802.771 temperature=126.952 | | Etotal =-14384.953 grad(E)=20.123 E(BOND)=1031.940 E(ANGL)=749.466 | | E(DIHE)=2286.733 E(IMPR)=205.482 E(VDW )=1101.670 E(ELEC)=-19794.612 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=26.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13004.366 E(kin)=1780.158 temperature=125.359 | | Etotal =-14784.523 grad(E)=18.314 E(BOND)=948.746 E(ANGL)=631.322 | | E(DIHE)=2291.371 E(IMPR)=163.446 E(VDW )=1085.928 E(ELEC)=-19940.916 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=31.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12856.115 E(kin)=1825.655 temperature=128.563 | | Etotal =-14681.770 grad(E)=18.638 E(BOND)=985.716 E(ANGL)=655.087 | | E(DIHE)=2291.998 E(IMPR)=170.180 E(VDW )=1071.025 E(ELEC)=-19889.487 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=25.340 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.986 E(kin)=32.180 temperature=2.266 | | Etotal =95.214 grad(E)=0.412 E(BOND)=22.110 E(ANGL)=26.208 | | E(DIHE)=4.943 E(IMPR)=10.330 E(VDW )=12.522 E(ELEC)=47.359 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=3.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13109.914 E(kin)=1758.226 temperature=123.815 | | Etotal =-14868.140 grad(E)=18.108 E(BOND)=989.775 E(ANGL)=601.875 | | E(DIHE)=2298.452 E(IMPR)=163.835 E(VDW )=1182.808 E(ELEC)=-20138.119 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=25.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13051.133 E(kin)=1787.431 temperature=125.871 | | Etotal =-14838.564 grad(E)=18.165 E(BOND)=974.669 E(ANGL)=622.902 | | E(DIHE)=2297.792 E(IMPR)=162.734 E(VDW )=1140.664 E(ELEC)=-20068.769 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=25.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.754 E(kin)=12.399 temperature=0.873 | | Etotal =35.574 grad(E)=0.195 E(BOND)=13.847 E(ANGL)=13.392 | | E(DIHE)=2.371 E(IMPR)=5.594 E(VDW )=23.471 E(ELEC)=53.891 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=2.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12953.624 E(kin)=1806.543 temperature=127.217 | | Etotal =-14760.167 grad(E)=18.401 E(BOND)=980.193 E(ANGL)=638.994 | | E(DIHE)=2294.895 E(IMPR)=166.457 E(VDW )=1105.844 E(ELEC)=-19979.128 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=25.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.647 E(kin)=30.983 temperature=2.182 | | Etotal =106.356 grad(E)=0.400 E(BOND)=19.256 E(ANGL)=26.307 | | E(DIHE)=4.840 E(IMPR)=9.103 E(VDW )=39.576 E(ELEC)=103.001 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=2.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13088.727 E(kin)=1786.701 temperature=125.820 | | Etotal =-14875.428 grad(E)=17.813 E(BOND)=965.720 E(ANGL)=625.049 | | E(DIHE)=2284.757 E(IMPR)=170.191 E(VDW )=1146.380 E(ELEC)=-20092.452 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=18.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13096.461 E(kin)=1772.916 temperature=124.849 | | Etotal =-14869.376 grad(E)=18.036 E(BOND)=962.797 E(ANGL)=620.466 | | E(DIHE)=2292.629 E(IMPR)=162.445 E(VDW )=1169.832 E(ELEC)=-20107.897 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=23.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.694 E(kin)=14.889 temperature=1.049 | | Etotal =17.311 grad(E)=0.223 E(BOND)=14.547 E(ANGL)=11.394 | | E(DIHE)=4.688 E(IMPR)=4.164 E(VDW )=15.807 E(ELEC)=20.841 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13001.236 E(kin)=1795.334 temperature=126.428 | | Etotal =-14796.570 grad(E)=18.280 E(BOND)=974.394 E(ANGL)=632.818 | | E(DIHE)=2294.140 E(IMPR)=165.120 E(VDW )=1127.173 E(ELEC)=-20022.051 | | E(HARM)=0.000 E(CDIH)=6.802 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.961 E(kin)=31.067 temperature=2.188 | | Etotal =101.447 grad(E)=0.391 E(BOND)=19.621 E(ANGL)=24.103 | | E(DIHE)=4.907 E(IMPR)=8.037 E(VDW )=45.136 E(ELEC)=104.414 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=2.893 | | 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 628842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13080.351 E(kin)=1776.284 temperature=125.086 | | Etotal =-14856.635 grad(E)=17.886 E(BOND)=972.206 E(ANGL)=617.700 | | E(DIHE)=2277.381 E(IMPR)=160.188 E(VDW )=1217.589 E(ELEC)=-20142.291 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=30.522 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13079.090 E(kin)=1773.810 temperature=124.912 | | Etotal =-14852.900 grad(E)=18.046 E(BOND)=966.132 E(ANGL)=624.692 | | E(DIHE)=2283.298 E(IMPR)=162.262 E(VDW )=1183.588 E(ELEC)=-20106.002 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=26.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.313 E(kin)=10.217 temperature=0.719 | | Etotal =10.556 grad(E)=0.139 E(BOND)=13.191 E(ANGL)=12.703 | | E(DIHE)=5.215 E(IMPR)=4.255 E(VDW )=20.467 E(ELEC)=18.405 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=4.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13020.700 E(kin)=1789.953 temperature=126.049 | | Etotal =-14810.652 grad(E)=18.221 E(BOND)=972.329 E(ANGL)=630.787 | | E(DIHE)=2291.429 E(IMPR)=164.405 E(VDW )=1141.277 E(ELEC)=-20043.039 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=25.317 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.034 E(kin)=28.928 temperature=2.037 | | Etotal =91.331 grad(E)=0.360 E(BOND)=18.575 E(ANGL)=22.100 | | E(DIHE)=6.848 E(IMPR)=7.383 E(VDW )=47.217 E(ELEC)=97.892 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=3.327 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.01080 0.00992 -0.01545 ang. mom. [amu A/ps] : 187.34958 111345.98744 88416.95359 kin. ener. [Kcal/mol] : 0.12916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-13399.202 E(kin)=1433.884 temperature=100.974 | | Etotal =-14833.086 grad(E)=18.013 E(BOND)=972.206 E(ANGL)=641.249 | | E(DIHE)=2277.381 E(IMPR)=160.188 E(VDW )=1217.589 E(ELEC)=-20142.291 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=30.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13820.488 E(kin)=1438.287 temperature=101.284 | | Etotal =-15258.775 grad(E)=16.099 E(BOND)=899.956 E(ANGL)=556.680 | | E(DIHE)=2272.880 E(IMPR)=145.149 E(VDW )=1176.369 E(ELEC)=-20335.018 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=19.813 | | 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)=-13657.144 E(kin)=1471.295 temperature=103.609 | | Etotal =-15128.439 grad(E)=16.543 E(BOND)=907.778 E(ANGL)=562.799 | | E(DIHE)=2273.552 E(IMPR)=150.188 E(VDW )=1167.728 E(ELEC)=-20223.037 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=26.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.199 E(kin)=25.930 temperature=1.826 | | Etotal =108.692 grad(E)=0.438 E(BOND)=18.739 E(ANGL)=23.245 | | E(DIHE)=3.574 E(IMPR)=4.526 E(VDW )=17.602 E(ELEC)=58.718 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13854.703 E(kin)=1410.620 temperature=99.336 | | Etotal =-15265.323 grad(E)=16.138 E(BOND)=910.852 E(ANGL)=528.867 | | E(DIHE)=2296.278 E(IMPR)=145.758 E(VDW )=1300.534 E(ELEC)=-20475.093 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=19.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13841.082 E(kin)=1423.511 temperature=100.244 | | Etotal =-15264.592 grad(E)=16.075 E(BOND)=888.648 E(ANGL)=538.485 | | E(DIHE)=2287.869 E(IMPR)=147.017 E(VDW )=1236.999 E(ELEC)=-20394.401 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=23.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.958 E(kin)=12.643 temperature=0.890 | | Etotal =14.071 grad(E)=0.238 E(BOND)=12.410 E(ANGL)=9.659 | | E(DIHE)=8.205 E(IMPR)=5.981 E(VDW )=41.052 E(ELEC)=48.105 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=2.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13749.113 E(kin)=1447.403 temperature=101.926 | | Etotal =-15196.516 grad(E)=16.309 E(BOND)=898.213 E(ANGL)=550.642 | | E(DIHE)=2280.710 E(IMPR)=148.603 E(VDW )=1202.363 E(ELEC)=-20308.719 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=25.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.733 E(kin)=31.415 temperature=2.212 | | Etotal =103.152 grad(E)=0.423 E(BOND)=18.549 E(ANGL)=21.555 | | E(DIHE)=9.554 E(IMPR)=5.535 E(VDW )=46.874 E(ELEC)=101.106 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=3.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13857.715 E(kin)=1436.237 temperature=101.140 | | Etotal =-15293.952 grad(E)=15.881 E(BOND)=868.303 E(ANGL)=526.539 | | E(DIHE)=2299.058 E(IMPR)=134.147 E(VDW )=1222.795 E(ELEC)=-20374.657 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=23.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13864.764 E(kin)=1420.803 temperature=100.053 | | Etotal =-15285.567 grad(E)=15.997 E(BOND)=888.036 E(ANGL)=536.254 | | E(DIHE)=2300.323 E(IMPR)=141.413 E(VDW )=1245.080 E(ELEC)=-20426.652 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=24.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.681 E(kin)=11.130 temperature=0.784 | | Etotal =11.661 grad(E)=0.178 E(BOND)=13.086 E(ANGL)=7.952 | | E(DIHE)=2.352 E(IMPR)=5.735 E(VDW )=32.213 E(ELEC)=33.582 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=2.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13787.663 E(kin)=1438.536 temperature=101.302 | | Etotal =-15226.199 grad(E)=16.205 E(BOND)=894.821 E(ANGL)=545.846 | | E(DIHE)=2287.248 E(IMPR)=146.206 E(VDW )=1216.602 E(ELEC)=-20348.030 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=24.861 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.453 E(kin)=29.266 temperature=2.061 | | Etotal =94.346 grad(E)=0.389 E(BOND)=17.592 E(ANGL)=19.412 | | E(DIHE)=12.173 E(IMPR)=6.548 E(VDW )=47.076 E(ELEC)=101.398 | | E(HARM)=0.000 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=3.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13863.355 E(kin)=1404.014 temperature=98.871 | | Etotal =-15267.369 grad(E)=16.118 E(BOND)=904.710 E(ANGL)=550.128 | | E(DIHE)=2281.423 E(IMPR)=151.538 E(VDW )=1209.422 E(ELEC)=-20392.430 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=23.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13858.432 E(kin)=1420.208 temperature=100.011 | | Etotal =-15278.639 grad(E)=16.031 E(BOND)=886.859 E(ANGL)=543.933 | | E(DIHE)=2290.886 E(IMPR)=145.697 E(VDW )=1225.631 E(ELEC)=-20402.435 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=24.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.397 E(kin)=11.909 temperature=0.839 | | Etotal =12.281 grad(E)=0.140 E(BOND)=10.256 E(ANGL)=10.619 | | E(DIHE)=5.358 E(IMPR)=5.738 E(VDW )=10.587 E(ELEC)=11.982 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=2.254 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13805.355 E(kin)=1433.954 temperature=100.979 | | Etotal =-15239.309 grad(E)=16.161 E(BOND)=892.830 E(ANGL)=545.368 | | E(DIHE)=2288.157 E(IMPR)=146.079 E(VDW )=1218.859 E(ELEC)=-20361.631 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=24.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.097 E(kin)=27.218 temperature=1.917 | | Etotal =85.025 grad(E)=0.353 E(BOND)=16.441 E(ANGL)=17.649 | | E(DIHE)=10.991 E(IMPR)=6.359 E(VDW )=41.297 E(ELEC)=91.115 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=2.949 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : 0.00092 -0.02337 0.01171 ang. mom. [amu A/ps] : -44466.15477 -916.10857 -70543.70577 kin. ener. [Kcal/mol] : 0.19473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-14219.271 E(kin)=1048.098 temperature=73.807 | | Etotal =-15267.369 grad(E)=16.118 E(BOND)=904.710 E(ANGL)=550.128 | | E(DIHE)=2281.423 E(IMPR)=151.538 E(VDW )=1209.422 E(ELEC)=-20392.430 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=23.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14589.117 E(kin)=1092.031 temperature=76.901 | | Etotal =-15681.148 grad(E)=14.018 E(BOND)=803.979 E(ANGL)=467.436 | | E(DIHE)=2291.526 E(IMPR)=118.369 E(VDW )=1251.755 E(ELEC)=-20648.092 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=27.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14449.840 E(kin)=1110.684 temperature=78.215 | | Etotal =-15560.524 grad(E)=14.502 E(BOND)=819.911 E(ANGL)=488.809 | | E(DIHE)=2285.855 E(IMPR)=132.230 E(VDW )=1219.352 E(ELEC)=-20536.885 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=25.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.817 E(kin)=27.062 temperature=1.906 | | Etotal =100.415 grad(E)=0.440 E(BOND)=19.468 E(ANGL)=20.201 | | E(DIHE)=4.878 E(IMPR)=7.470 E(VDW )=22.272 E(ELEC)=86.845 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14656.508 E(kin)=1060.509 temperature=74.681 | | Etotal =-15717.017 grad(E)=13.837 E(BOND)=831.650 E(ANGL)=458.102 | | E(DIHE)=2293.519 E(IMPR)=120.207 E(VDW )=1342.568 E(ELEC)=-20792.208 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=23.114 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14623.067 E(kin)=1072.375 temperature=75.517 | | Etotal =-15695.442 grad(E)=13.971 E(BOND)=807.513 E(ANGL)=463.840 | | E(DIHE)=2293.155 E(IMPR)=121.735 E(VDW )=1291.695 E(ELEC)=-20703.648 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=24.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.486 E(kin)=10.842 temperature=0.764 | | Etotal =20.452 grad(E)=0.144 E(BOND)=14.930 E(ANGL)=8.249 | | E(DIHE)=1.999 E(IMPR)=4.066 E(VDW )=26.214 E(ELEC)=48.032 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=1.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14536.454 E(kin)=1091.530 temperature=76.866 | | Etotal =-15627.983 grad(E)=14.237 E(BOND)=813.712 E(ANGL)=476.325 | | E(DIHE)=2289.505 E(IMPR)=126.982 E(VDW )=1255.523 E(ELEC)=-20620.267 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=24.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.811 E(kin)=28.140 temperature=1.982 | | Etotal =99.002 grad(E)=0.421 E(BOND)=18.422 E(ANGL)=19.848 | | E(DIHE)=5.217 E(IMPR)=7.981 E(VDW )=43.589 E(ELEC)=108.982 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=2.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14654.223 E(kin)=1077.533 temperature=75.880 | | Etotal =-15731.756 grad(E)=13.688 E(BOND)=802.010 E(ANGL)=465.737 | | E(DIHE)=2285.521 E(IMPR)=124.017 E(VDW )=1326.007 E(ELEC)=-20759.078 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=19.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14652.141 E(kin)=1065.014 temperature=74.999 | | Etotal =-15717.155 grad(E)=13.892 E(BOND)=802.701 E(ANGL)=461.404 | | E(DIHE)=2289.887 E(IMPR)=122.348 E(VDW )=1324.334 E(ELEC)=-20746.019 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=22.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.354 E(kin)=8.678 temperature=0.611 | | Etotal =9.238 grad(E)=0.121 E(BOND)=16.844 E(ANGL)=8.166 | | E(DIHE)=3.899 E(IMPR)=4.795 E(VDW )=10.961 E(ELEC)=19.458 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=2.911 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14575.016 E(kin)=1082.691 temperature=76.243 | | Etotal =-15657.707 grad(E)=14.122 E(BOND)=810.041 E(ANGL)=471.351 | | E(DIHE)=2289.632 E(IMPR)=125.438 E(VDW )=1278.460 E(ELEC)=-20662.184 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=23.966 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.741 E(kin)=26.632 temperature=1.875 | | Etotal =91.267 grad(E)=0.387 E(BOND)=18.649 E(ANGL)=18.284 | | E(DIHE)=4.821 E(IMPR)=7.410 E(VDW )=48.568 E(ELEC)=107.510 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14619.442 E(kin)=1063.062 temperature=74.861 | | Etotal =-15682.504 grad(E)=13.985 E(BOND)=793.311 E(ANGL)=475.951 | | E(DIHE)=2290.284 E(IMPR)=127.076 E(VDW )=1322.238 E(ELEC)=-20721.034 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=23.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14646.078 E(kin)=1060.668 temperature=74.692 | | Etotal =-15706.745 grad(E)=13.916 E(BOND)=802.961 E(ANGL)=464.912 | | E(DIHE)=2285.282 E(IMPR)=127.641 E(VDW )=1318.594 E(ELEC)=-20735.701 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=23.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.979 E(kin)=8.261 temperature=0.582 | | Etotal =16.581 grad(E)=0.093 E(BOND)=13.995 E(ANGL)=10.454 | | E(DIHE)=3.544 E(IMPR)=3.899 E(VDW )=12.138 E(ELEC)=12.190 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=2.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14592.781 E(kin)=1077.185 temperature=75.856 | | Etotal =-15669.967 grad(E)=14.070 E(BOND)=808.271 E(ANGL)=469.741 | | E(DIHE)=2288.545 E(IMPR)=125.989 E(VDW )=1288.494 E(ELEC)=-20680.563 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=23.961 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.546 E(kin)=25.297 temperature=1.781 | | Etotal =82.261 grad(E)=0.350 E(BOND)=17.866 E(ANGL)=16.907 | | E(DIHE)=4.911 E(IMPR)=6.774 E(VDW )=45.913 E(ELEC)=98.587 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.453 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.00888 0.00122 0.00071 ang. mom. [amu A/ps] : 5338.81814 -23312.46921 71691.75577 kin. ener. [Kcal/mol] : 0.02303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-14985.676 E(kin)=696.828 temperature=49.071 | | Etotal =-15682.504 grad(E)=13.985 E(BOND)=793.311 E(ANGL)=475.951 | | E(DIHE)=2290.284 E(IMPR)=127.076 E(VDW )=1322.238 E(ELEC)=-20721.034 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=23.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15365.443 E(kin)=730.611 temperature=51.450 | | Etotal =-16096.054 grad(E)=11.299 E(BOND)=710.404 E(ANGL)=383.065 | | E(DIHE)=2280.915 E(IMPR)=106.327 E(VDW )=1338.720 E(ELEC)=-20942.252 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=21.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15223.351 E(kin)=756.673 temperature=53.285 | | Etotal =-15980.024 grad(E)=11.935 E(BOND)=731.245 E(ANGL)=409.780 | | E(DIHE)=2285.198 E(IMPR)=111.634 E(VDW )=1303.754 E(ELEC)=-20850.835 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=23.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.103 E(kin)=27.349 temperature=1.926 | | Etotal =97.111 grad(E)=0.562 E(BOND)=21.728 E(ANGL)=18.430 | | E(DIHE)=4.758 E(IMPR)=5.003 E(VDW )=13.540 E(ELEC)=58.924 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=1.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15404.778 E(kin)=704.593 temperature=49.618 | | Etotal =-16109.371 grad(E)=11.193 E(BOND)=726.056 E(ANGL)=380.047 | | E(DIHE)=2286.623 E(IMPR)=105.105 E(VDW )=1393.877 E(ELEC)=-21030.604 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=22.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15391.578 E(kin)=714.062 temperature=50.284 | | Etotal =-16105.640 grad(E)=11.320 E(BOND)=713.488 E(ANGL)=387.475 | | E(DIHE)=2282.569 E(IMPR)=106.532 E(VDW )=1367.073 E(ELEC)=-20990.475 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=22.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.850 E(kin)=9.920 temperature=0.699 | | Etotal =14.568 grad(E)=0.223 E(BOND)=15.057 E(ANGL)=8.487 | | E(DIHE)=2.784 E(IMPR)=3.251 E(VDW )=15.735 E(ELEC)=24.354 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=2.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15307.465 E(kin)=735.367 temperature=51.785 | | Etotal =-16042.832 grad(E)=11.627 E(BOND)=722.366 E(ANGL)=398.627 | | E(DIHE)=2283.884 E(IMPR)=109.083 E(VDW )=1335.414 E(ELEC)=-20920.655 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=22.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.888 E(kin)=29.616 temperature=2.086 | | Etotal =93.628 grad(E)=0.527 E(BOND)=20.694 E(ANGL)=18.172 | | E(DIHE)=4.114 E(IMPR)=4.931 E(VDW )=34.897 E(ELEC)=83.111 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=2.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15407.017 E(kin)=724.336 temperature=51.008 | | Etotal =-16131.354 grad(E)=11.083 E(BOND)=718.507 E(ANGL)=383.342 | | E(DIHE)=2288.202 E(IMPR)=98.614 E(VDW )=1319.092 E(ELEC)=-20967.509 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=24.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15407.019 E(kin)=710.783 temperature=50.053 | | Etotal =-16117.802 grad(E)=11.273 E(BOND)=713.320 E(ANGL)=384.999 | | E(DIHE)=2287.021 E(IMPR)=103.953 E(VDW )=1348.359 E(ELEC)=-20981.803 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=21.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.769 E(kin)=7.592 temperature=0.535 | | Etotal =7.916 grad(E)=0.123 E(BOND)=12.745 E(ANGL)=7.284 | | E(DIHE)=3.207 E(IMPR)=3.316 E(VDW )=21.214 E(ELEC)=24.948 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=1.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15340.649 E(kin)=727.172 temperature=51.208 | | Etotal =-16067.822 grad(E)=11.509 E(BOND)=719.351 E(ANGL)=394.084 | | E(DIHE)=2284.929 E(IMPR)=107.373 E(VDW )=1339.729 E(ELEC)=-20941.038 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=22.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.109 E(kin)=27.171 temperature=1.913 | | Etotal =84.345 grad(E)=0.467 E(BOND)=18.916 E(ANGL)=16.706 | | E(DIHE)=4.111 E(IMPR)=5.071 E(VDW )=31.609 E(ELEC)=75.122 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=2.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15362.455 E(kin)=697.189 temperature=49.096 | | Etotal =-16059.644 grad(E)=11.522 E(BOND)=739.644 E(ANGL)=399.159 | | E(DIHE)=2283.927 E(IMPR)=113.008 E(VDW )=1331.058 E(ELEC)=-20952.822 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=22.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15386.954 E(kin)=704.078 temperature=49.581 | | Etotal =-16091.032 grad(E)=11.352 E(BOND)=715.060 E(ANGL)=393.250 | | E(DIHE)=2285.967 E(IMPR)=106.223 E(VDW )=1332.991 E(ELEC)=-20952.128 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=22.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.995 E(kin)=5.976 temperature=0.421 | | Etotal =14.870 grad(E)=0.109 E(BOND)=12.604 E(ANGL)=6.126 | | E(DIHE)=4.063 E(IMPR)=4.194 E(VDW )=8.167 E(ELEC)=17.565 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=1.411 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15352.226 E(kin)=721.399 temperature=50.801 | | Etotal =-16073.624 grad(E)=11.470 E(BOND)=718.278 E(ANGL)=393.876 | | E(DIHE)=2285.189 E(IMPR)=107.085 E(VDW )=1338.044 E(ELEC)=-20943.811 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=22.299 | | 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 200 steps ----------------------- | E(kin)+E(total)=95.123 E(kin)=25.742 temperature=1.813 | | Etotal =74.107 grad(E)=0.413 E(BOND)=17.650 E(ANGL)=14.793 | | E(DIHE)=4.123 E(IMPR)=4.892 E(VDW )=27.830 E(ELEC)=65.823 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=1.930 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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 4764 SELRPN: 849 atoms have been selected out of 4764 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 4764 SELRPN: 849 atoms have been selected out of 4764 SELRPN: 849 atoms have been selected out of 4764 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 SELRPN: 4764 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 SELRPN: 5 atoms have been selected out of 4764 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 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 SELRPN: 7 atoms have been selected out of 4764 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 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 SELRPN: 6 atoms have been selected out of 4764 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 95 atoms have been selected out of 4764 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 SELRPN: 102 atoms have been selected out of 4764 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4764 atoms have been selected out of 4764 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= 14292 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 velocity [A/ps] : -0.00309 0.00684 -0.01347 ang. mom. [amu A/ps] : 10823.06193 -21299.77327 24598.15723 kin. ener. [Kcal/mol] : 0.06768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 13.53658 -0.75325 23.77498 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)=-15704.874 E(kin)=354.770 temperature=24.983 | | Etotal =-16059.644 grad(E)=11.522 E(BOND)=739.644 E(ANGL)=399.159 | | E(DIHE)=2283.927 E(IMPR)=113.008 E(VDW )=1331.058 E(ELEC)=-20952.822 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=22.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16106.522 E(kin)=371.808 temperature=26.183 | | Etotal =-16478.329 grad(E)=7.962 E(BOND)=639.110 E(ANGL)=309.122 | | E(DIHE)=2284.082 E(IMPR)=81.911 E(VDW )=1371.406 E(ELEC)=-21190.418 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=21.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15962.250 E(kin)=404.032 temperature=28.452 | | Etotal =-16366.283 grad(E)=8.697 E(BOND)=642.573 E(ANGL)=329.804 | | E(DIHE)=2283.912 E(IMPR)=91.184 E(VDW )=1337.090 E(ELEC)=-21076.662 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=21.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.289 E(kin)=28.183 temperature=1.985 | | Etotal =98.337 grad(E)=0.721 E(BOND)=19.515 E(ANGL)=18.838 | | E(DIHE)=1.668 E(IMPR)=5.382 E(VDW )=19.832 E(ELEC)=79.783 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=0.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16150.560 E(kin)=355.335 temperature=25.023 | | Etotal =-16505.895 grad(E)=7.639 E(BOND)=643.476 E(ANGL)=306.839 | | E(DIHE)=2281.272 E(IMPR)=86.688 E(VDW )=1446.446 E(ELEC)=-21294.579 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=19.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16132.753 E(kin)=359.869 temperature=25.342 | | Etotal =-16492.622 grad(E)=7.834 E(BOND)=628.718 E(ANGL)=309.553 | | E(DIHE)=2281.953 E(IMPR)=84.207 E(VDW )=1421.172 E(ELEC)=-21242.841 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=20.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.472 E(kin)=7.450 temperature=0.525 | | Etotal =12.408 grad(E)=0.237 E(BOND)=12.826 E(ANGL)=6.914 | | E(DIHE)=1.237 E(IMPR)=2.163 E(VDW )=25.754 E(ELEC)=39.929 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=1.358 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16047.502 E(kin)=381.951 temperature=26.897 | | Etotal =-16429.453 grad(E)=8.265 E(BOND)=635.646 E(ANGL)=319.678 | | E(DIHE)=2282.932 E(IMPR)=87.695 E(VDW )=1379.131 E(ELEC)=-21159.751 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=20.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.199 E(kin)=30.207 temperature=2.127 | | Etotal =94.353 grad(E)=0.689 E(BOND)=17.907 E(ANGL)=17.431 | | E(DIHE)=1.765 E(IMPR)=5.385 E(VDW )=47.914 E(ELEC)=104.325 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=1.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16146.136 E(kin)=359.915 temperature=25.345 | | Etotal =-16506.051 grad(E)=7.608 E(BOND)=630.777 E(ANGL)=296.070 | | E(DIHE)=2280.493 E(IMPR)=85.678 E(VDW )=1379.658 E(ELEC)=-21206.173 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=22.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16152.216 E(kin)=354.605 temperature=24.971 | | Etotal =-16506.821 grad(E)=7.732 E(BOND)=622.102 E(ANGL)=307.788 | | E(DIHE)=2280.007 E(IMPR)=85.182 E(VDW )=1410.851 E(ELEC)=-21238.050 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=20.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.708 E(kin)=5.928 temperature=0.417 | | Etotal =7.132 grad(E)=0.187 E(BOND)=11.614 E(ANGL)=5.532 | | E(DIHE)=2.218 E(IMPR)=1.600 E(VDW )=18.794 E(ELEC)=25.671 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=0.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16082.407 E(kin)=372.836 temperature=26.255 | | Etotal =-16455.242 grad(E)=8.088 E(BOND)=631.131 E(ANGL)=315.715 | | E(DIHE)=2281.957 E(IMPR)=86.858 E(VDW )=1389.704 E(ELEC)=-21185.851 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=20.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.607 E(kin)=28.039 temperature=1.975 | | Etotal =85.335 grad(E)=0.625 E(BOND)=17.306 E(ANGL)=15.627 | | E(DIHE)=2.371 E(IMPR)=4.646 E(VDW )=43.264 E(ELEC)=94.010 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=1.042 | | 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 638540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16113.081 E(kin)=341.741 temperature=24.065 | | Etotal =-16454.822 grad(E)=8.290 E(BOND)=633.562 E(ANGL)=321.288 | | E(DIHE)=2280.944 E(IMPR)=88.041 E(VDW )=1368.543 E(ELEC)=-21172.628 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=20.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16133.481 E(kin)=350.807 temperature=24.704 | | Etotal =-16484.288 grad(E)=7.832 E(BOND)=623.950 E(ANGL)=311.121 | | E(DIHE)=2281.313 E(IMPR)=86.395 E(VDW )=1370.090 E(ELEC)=-21183.969 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=21.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.720 E(kin)=4.351 temperature=0.306 | | Etotal =12.150 grad(E)=0.177 E(BOND)=12.230 E(ANGL)=5.186 | | E(DIHE)=2.142 E(IMPR)=2.032 E(VDW )=3.661 E(ELEC)=14.325 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=1.050 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16095.175 E(kin)=367.328 temperature=25.867 | | Etotal =-16462.504 grad(E)=8.024 E(BOND)=629.336 E(ANGL)=314.567 | | E(DIHE)=2281.796 E(IMPR)=86.742 E(VDW )=1384.801 E(ELEC)=-21185.380 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=21.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.429 E(kin)=26.180 temperature=1.844 | | Etotal =75.211 grad(E)=0.560 E(BOND)=16.483 E(ANGL)=13.922 | | E(DIHE)=2.332 E(IMPR)=4.155 E(VDW )=38.462 E(ELEC)=81.734 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=1.183 | | E(COUP)=0.000 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] : 13.53658 -0.75325 23.77498 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= 14292 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16454.822 grad(E)=8.290 E(BOND)=633.562 E(ANGL)=321.288 | | E(DIHE)=2280.944 E(IMPR)=88.041 E(VDW )=1368.543 E(ELEC)=-21172.628 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=20.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16462.954 grad(E)=7.975 E(BOND)=629.840 E(ANGL)=318.054 | | E(DIHE)=2280.908 E(IMPR)=87.089 E(VDW )=1368.423 E(ELEC)=-21172.673 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=20.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16521.834 grad(E)=5.502 E(BOND)=601.377 E(ANGL)=294.879 | | E(DIHE)=2280.641 E(IMPR)=81.677 E(VDW )=1367.431 E(ELEC)=-21173.083 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=20.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16562.926 grad(E)=5.306 E(BOND)=573.102 E(ANGL)=280.078 | | E(DIHE)=2280.386 E(IMPR)=86.156 E(VDW )=1366.060 E(ELEC)=-21173.836 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=20.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16574.601 grad(E)=7.908 E(BOND)=553.718 E(ANGL)=277.575 | | E(DIHE)=2281.062 E(IMPR)=96.807 E(VDW )=1364.621 E(ELEC)=-21173.435 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=20.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16588.423 grad(E)=3.962 E(BOND)=559.117 E(ANGL)=277.365 | | E(DIHE)=2280.743 E(IMPR)=77.722 E(VDW )=1365.172 E(ELEC)=-21173.605 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=20.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16610.353 grad(E)=2.610 E(BOND)=548.031 E(ANGL)=270.717 | | E(DIHE)=2280.994 E(IMPR)=74.044 E(VDW )=1364.428 E(ELEC)=-21173.591 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=20.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16619.523 grad(E)=3.232 E(BOND)=542.425 E(ANGL)=266.032 | | E(DIHE)=2281.370 E(IMPR)=75.488 E(VDW )=1363.705 E(ELEC)=-21173.583 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=20.893 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16620.712 grad(E)=5.881 E(BOND)=539.995 E(ANGL)=261.278 | | E(DIHE)=2281.802 E(IMPR)=84.973 E(VDW )=1361.728 E(ELEC)=-21175.643 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=20.953 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16630.172 grad(E)=2.592 E(BOND)=539.782 E(ANGL)=262.669 | | E(DIHE)=2281.557 E(IMPR)=72.740 E(VDW )=1362.635 E(ELEC)=-21174.642 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=20.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16640.170 grad(E)=1.962 E(BOND)=536.908 E(ANGL)=259.966 | | E(DIHE)=2281.725 E(IMPR)=71.064 E(VDW )=1361.365 E(ELEC)=-21176.345 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=20.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16642.841 grad(E)=2.884 E(BOND)=535.865 E(ANGL)=258.499 | | E(DIHE)=2281.911 E(IMPR)=73.091 E(VDW )=1360.348 E(ELEC)=-21177.787 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=20.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16656.018 grad(E)=2.752 E(BOND)=534.019 E(ANGL)=255.766 | | E(DIHE)=2281.919 E(IMPR)=71.852 E(VDW )=1357.847 E(ELEC)=-21182.793 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=21.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16656.040 grad(E)=2.866 E(BOND)=534.061 E(ANGL)=255.726 | | E(DIHE)=2281.922 E(IMPR)=72.124 E(VDW )=1357.751 E(ELEC)=-21183.003 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=21.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16667.616 grad(E)=2.584 E(BOND)=533.835 E(ANGL)=254.320 | | E(DIHE)=2282.043 E(IMPR)=72.068 E(VDW )=1355.186 E(ELEC)=-21190.464 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=21.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16667.761 grad(E)=2.308 E(BOND)=533.591 E(ANGL)=254.278 | | E(DIHE)=2282.020 E(IMPR)=71.264 E(VDW )=1355.417 E(ELEC)=-21189.721 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=21.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16678.832 grad(E)=1.742 E(BOND)=533.333 E(ANGL)=252.085 | | E(DIHE)=2282.426 E(IMPR)=70.033 E(VDW )=1353.924 E(ELEC)=-21195.990 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=21.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16681.738 grad(E)=2.552 E(BOND)=535.107 E(ANGL)=251.414 | | E(DIHE)=2282.842 E(IMPR)=71.866 E(VDW )=1352.864 E(ELEC)=-21201.212 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=21.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16695.369 grad(E)=2.882 E(BOND)=537.759 E(ANGL)=249.806 | | E(DIHE)=2282.668 E(IMPR)=72.877 E(VDW )=1351.169 E(ELEC)=-21215.130 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=21.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16695.378 grad(E)=2.812 E(BOND)=537.623 E(ANGL)=249.785 | | E(DIHE)=2282.670 E(IMPR)=72.662 E(VDW )=1351.199 E(ELEC)=-21214.794 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=21.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16704.973 grad(E)=3.254 E(BOND)=541.038 E(ANGL)=249.861 | | E(DIHE)=2281.561 E(IMPR)=75.090 E(VDW )=1350.593 E(ELEC)=-21228.870 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=21.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16705.896 grad(E)=2.427 E(BOND)=539.590 E(ANGL)=249.459 | | E(DIHE)=2281.797 E(IMPR)=72.603 E(VDW )=1350.643 E(ELEC)=-21225.665 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16715.323 grad(E)=1.861 E(BOND)=540.150 E(ANGL)=248.404 | | E(DIHE)=2281.708 E(IMPR)=71.292 E(VDW )=1350.532 E(ELEC)=-21233.224 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=21.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16715.727 grad(E)=2.250 E(BOND)=540.889 E(ANGL)=248.388 | | E(DIHE)=2281.696 E(IMPR)=72.018 E(VDW )=1350.564 E(ELEC)=-21235.137 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=21.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16719.221 grad(E)=3.032 E(BOND)=542.696 E(ANGL)=248.108 | | E(DIHE)=2281.996 E(IMPR)=73.340 E(VDW )=1350.848 E(ELEC)=-21242.100 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=21.650 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16721.051 grad(E)=1.722 E(BOND)=541.473 E(ANGL)=247.878 | | E(DIHE)=2281.873 E(IMPR)=70.703 E(VDW )=1350.686 E(ELEC)=-21239.533 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=21.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-16725.748 grad(E)=1.293 E(BOND)=540.532 E(ANGL)=247.290 | | E(DIHE)=2281.643 E(IMPR)=69.878 E(VDW )=1350.709 E(ELEC)=-21241.544 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=21.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-16727.357 grad(E)=1.932 E(BOND)=540.413 E(ANGL)=247.194 | | E(DIHE)=2281.442 E(IMPR)=70.741 E(VDW )=1350.811 E(ELEC)=-21243.586 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=21.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16733.230 grad(E)=2.306 E(BOND)=539.103 E(ANGL)=246.838 | | E(DIHE)=2280.943 E(IMPR)=71.496 E(VDW )=1351.137 E(ELEC)=-21247.959 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=21.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16733.257 grad(E)=2.154 E(BOND)=539.121 E(ANGL)=246.810 | | E(DIHE)=2280.973 E(IMPR)=71.174 E(VDW )=1351.106 E(ELEC)=-21247.679 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=21.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16740.453 grad(E)=1.398 E(BOND)=537.694 E(ANGL)=246.882 | | E(DIHE)=2280.852 E(IMPR)=69.916 E(VDW )=1351.715 E(ELEC)=-21252.329 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=20.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-16740.818 grad(E)=1.685 E(BOND)=537.708 E(ANGL)=247.196 | | E(DIHE)=2280.833 E(IMPR)=70.425 E(VDW )=1351.944 E(ELEC)=-21253.631 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=20.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16746.606 grad(E)=1.153 E(BOND)=536.169 E(ANGL)=247.200 | | E(DIHE)=2280.978 E(IMPR)=69.451 E(VDW )=1352.575 E(ELEC)=-21257.449 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=20.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16746.995 grad(E)=1.432 E(BOND)=536.199 E(ANGL)=247.447 | | E(DIHE)=2281.046 E(IMPR)=69.802 E(VDW )=1352.835 E(ELEC)=-21258.724 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=20.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16750.136 grad(E)=2.226 E(BOND)=535.580 E(ANGL)=246.773 | | E(DIHE)=2280.689 E(IMPR)=71.010 E(VDW )=1353.669 E(ELEC)=-21262.183 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=20.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-16750.437 grad(E)=1.687 E(BOND)=535.535 E(ANGL)=246.797 | | E(DIHE)=2280.765 E(IMPR)=70.064 E(VDW )=1353.459 E(ELEC)=-21261.396 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=20.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16754.257 grad(E)=1.420 E(BOND)=535.135 E(ANGL)=245.936 | | E(DIHE)=2280.370 E(IMPR)=70.001 E(VDW )=1354.235 E(ELEC)=-21264.235 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=20.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16754.304 grad(E)=1.582 E(BOND)=535.162 E(ANGL)=245.884 | | E(DIHE)=2280.325 E(IMPR)=70.271 E(VDW )=1354.341 E(ELEC)=-21264.584 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=20.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16759.102 grad(E)=1.223 E(BOND)=534.807 E(ANGL)=245.011 | | E(DIHE)=2280.176 E(IMPR)=69.841 E(VDW )=1355.244 E(ELEC)=-21268.388 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=20.024 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16760.078 grad(E)=1.758 E(BOND)=535.215 E(ANGL)=244.841 | | E(DIHE)=2280.087 E(IMPR)=70.688 E(VDW )=1355.962 E(ELEC)=-21271.030 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=19.947 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16763.347 grad(E)=2.274 E(BOND)=536.954 E(ANGL)=244.715 | | E(DIHE)=2280.294 E(IMPR)=72.058 E(VDW )=1357.935 E(ELEC)=-21279.265 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=19.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16764.105 grad(E)=1.494 E(BOND)=536.152 E(ANGL)=244.565 | | E(DIHE)=2280.223 E(IMPR)=70.431 E(VDW )=1357.291 E(ELEC)=-21276.782 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=19.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16768.333 grad(E)=1.049 E(BOND)=536.726 E(ANGL)=243.993 | | E(DIHE)=2280.361 E(IMPR)=69.926 E(VDW )=1358.263 E(ELEC)=-21281.509 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=19.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-16769.425 grad(E)=1.464 E(BOND)=537.990 E(ANGL)=243.994 | | E(DIHE)=2280.497 E(IMPR)=70.504 E(VDW )=1359.160 E(ELEC)=-21285.411 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=19.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-16772.146 grad(E)=2.356 E(BOND)=540.741 E(ANGL)=243.186 | | E(DIHE)=2280.418 E(IMPR)=71.788 E(VDW )=1360.974 E(ELEC)=-21293.061 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=19.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-16772.904 grad(E)=1.538 E(BOND)=539.565 E(ANGL)=243.244 | | E(DIHE)=2280.433 E(IMPR)=70.324 E(VDW )=1360.353 E(ELEC)=-21290.634 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=19.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16776.273 grad(E)=1.378 E(BOND)=541.123 E(ANGL)=242.068 | | E(DIHE)=2280.027 E(IMPR)=70.256 E(VDW )=1361.686 E(ELEC)=-21295.331 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=19.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16776.277 grad(E)=1.335 E(BOND)=541.050 E(ANGL)=242.089 | | E(DIHE)=2280.038 E(IMPR)=70.195 E(VDW )=1361.642 E(ELEC)=-21295.187 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=19.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16779.461 grad(E)=0.999 E(BOND)=541.608 E(ANGL)=241.023 | | E(DIHE)=2279.901 E(IMPR)=69.463 E(VDW )=1362.879 E(ELEC)=-21298.368 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=20.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16779.679 grad(E)=1.259 E(BOND)=542.011 E(ANGL)=240.791 | | E(DIHE)=2279.862 E(IMPR)=69.691 E(VDW )=1363.323 E(ELEC)=-21299.440 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=20.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16781.733 grad(E)=1.906 E(BOND)=542.142 E(ANGL)=240.195 | | E(DIHE)=2279.955 E(IMPR)=70.318 E(VDW )=1365.060 E(ELEC)=-21303.665 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=20.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-16781.969 grad(E)=1.411 E(BOND)=541.981 E(ANGL)=240.260 | | E(DIHE)=2279.930 E(IMPR)=69.665 E(VDW )=1364.622 E(ELEC)=-21302.641 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=20.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16784.923 grad(E)=0.965 E(BOND)=541.560 E(ANGL)=240.149 | | E(DIHE)=2279.888 E(IMPR)=69.081 E(VDW )=1365.986 E(ELEC)=-21305.904 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=20.237 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16785.194 grad(E)=1.232 E(BOND)=541.624 E(ANGL)=240.268 | | E(DIHE)=2279.877 E(IMPR)=69.332 E(VDW )=1366.572 E(ELEC)=-21307.233 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=20.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16788.060 grad(E)=1.178 E(BOND)=540.513 E(ANGL)=240.351 | | E(DIHE)=2279.492 E(IMPR)=69.274 E(VDW )=1368.088 E(ELEC)=-21310.152 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=20.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16788.141 grad(E)=1.390 E(BOND)=540.408 E(ANGL)=240.439 | | E(DIHE)=2279.419 E(IMPR)=69.541 E(VDW )=1368.402 E(ELEC)=-21310.727 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=20.338 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16790.808 grad(E)=1.149 E(BOND)=539.240 E(ANGL)=240.938 | | E(DIHE)=2279.080 E(IMPR)=69.044 E(VDW )=1370.333 E(ELEC)=-21313.787 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=20.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16790.832 grad(E)=1.043 E(BOND)=539.277 E(ANGL)=240.850 | | E(DIHE)=2279.108 E(IMPR)=68.952 E(VDW )=1370.159 E(ELEC)=-21313.523 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=20.369 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16792.787 grad(E)=0.862 E(BOND)=538.131 E(ANGL)=240.769 | | E(DIHE)=2279.213 E(IMPR)=68.554 E(VDW )=1371.340 E(ELEC)=-21315.099 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=20.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16792.966 grad(E)=1.137 E(BOND)=537.823 E(ANGL)=240.841 | | E(DIHE)=2279.260 E(IMPR)=68.720 E(VDW )=1371.835 E(ELEC)=-21315.739 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=20.362 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16794.507 grad(E)=1.330 E(BOND)=537.311 E(ANGL)=241.268 | | E(DIHE)=2279.177 E(IMPR)=68.793 E(VDW )=1373.583 E(ELEC)=-21318.922 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=20.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-16794.636 grad(E)=1.011 E(BOND)=537.331 E(ANGL)=241.119 | | E(DIHE)=2279.193 E(IMPR)=68.475 E(VDW )=1373.195 E(ELEC)=-21318.231 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=20.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16796.464 grad(E)=0.816 E(BOND)=537.449 E(ANGL)=241.363 | | E(DIHE)=2278.991 E(IMPR)=68.236 E(VDW )=1374.275 E(ELEC)=-21321.036 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=20.312 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16796.782 grad(E)=1.165 E(BOND)=537.725 E(ANGL)=241.651 | | E(DIHE)=2278.874 E(IMPR)=68.537 E(VDW )=1374.971 E(ELEC)=-21322.787 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=20.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16798.539 grad(E)=1.381 E(BOND)=538.763 E(ANGL)=241.956 | | E(DIHE)=2278.681 E(IMPR)=68.583 E(VDW )=1376.843 E(ELEC)=-21327.522 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=20.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16798.599 grad(E)=1.156 E(BOND)=538.548 E(ANGL)=241.868 | | E(DIHE)=2278.709 E(IMPR)=68.355 E(VDW )=1376.549 E(ELEC)=-21326.797 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=20.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16800.801 grad(E)=0.795 E(BOND)=539.265 E(ANGL)=241.517 | | E(DIHE)=2278.619 E(IMPR)=68.053 E(VDW )=1378.225 E(ELEC)=-21330.521 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=20.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16800.923 grad(E)=0.973 E(BOND)=539.611 E(ANGL)=241.500 | | E(DIHE)=2278.599 E(IMPR)=68.248 E(VDW )=1378.739 E(ELEC)=-21331.625 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=20.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16802.887 grad(E)=0.799 E(BOND)=540.143 E(ANGL)=240.803 | | E(DIHE)=2278.595 E(IMPR)=68.151 E(VDW )=1380.532 E(ELEC)=-21335.050 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=20.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16802.964 grad(E)=0.964 E(BOND)=540.390 E(ANGL)=240.707 | | E(DIHE)=2278.600 E(IMPR)=68.312 E(VDW )=1380.977 E(ELEC)=-21335.875 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=20.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16804.389 grad(E)=1.310 E(BOND)=541.521 E(ANGL)=240.283 | | E(DIHE)=2278.698 E(IMPR)=68.543 E(VDW )=1383.226 E(ELEC)=-21340.618 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=20.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16804.516 grad(E)=0.996 E(BOND)=541.181 E(ANGL)=240.327 | | E(DIHE)=2278.674 E(IMPR)=68.203 E(VDW )=1382.715 E(ELEC)=-21339.565 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=20.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16806.391 grad(E)=0.769 E(BOND)=541.781 E(ANGL)=240.275 | | E(DIHE)=2278.580 E(IMPR)=67.867 E(VDW )=1384.503 E(ELEC)=-21343.370 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=20.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16806.476 grad(E)=0.935 E(BOND)=542.050 E(ANGL)=240.337 | | E(DIHE)=2278.560 E(IMPR)=67.973 E(VDW )=1384.986 E(ELEC)=-21344.367 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=20.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16807.672 grad(E)=1.421 E(BOND)=541.752 E(ANGL)=240.301 | | E(DIHE)=2278.337 E(IMPR)=68.468 E(VDW )=1387.123 E(ELEC)=-21347.536 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=19.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16807.795 grad(E)=1.066 E(BOND)=541.753 E(ANGL)=240.268 | | E(DIHE)=2278.387 E(IMPR)=68.076 E(VDW )=1386.614 E(ELEC)=-21346.796 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=19.990 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16809.382 grad(E)=0.709 E(BOND)=541.022 E(ANGL)=240.146 | | E(DIHE)=2278.376 E(IMPR)=67.669 E(VDW )=1388.265 E(ELEC)=-21348.648 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=19.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16809.449 grad(E)=0.845 E(BOND)=540.921 E(ANGL)=240.174 | | E(DIHE)=2278.378 E(IMPR)=67.739 E(VDW )=1388.694 E(ELEC)=-21349.115 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=19.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16810.839 grad(E)=0.713 E(BOND)=540.133 E(ANGL)=239.939 | | E(DIHE)=2278.490 E(IMPR)=67.469 E(VDW )=1389.950 E(ELEC)=-21350.521 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=19.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16811.007 grad(E)=0.979 E(BOND)=539.874 E(ANGL)=239.904 | | E(DIHE)=2278.555 E(IMPR)=67.612 E(VDW )=1390.580 E(ELEC)=-21351.206 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=19.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16811.943 grad(E)=1.240 E(BOND)=539.506 E(ANGL)=240.133 | | E(DIHE)=2278.333 E(IMPR)=67.938 E(VDW )=1392.519 E(ELEC)=-21353.996 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=19.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-16812.121 grad(E)=0.841 E(BOND)=539.533 E(ANGL)=240.019 | | E(DIHE)=2278.394 E(IMPR)=67.542 E(VDW )=1391.956 E(ELEC)=-21353.201 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=19.820 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16813.292 grad(E)=0.562 E(BOND)=539.484 E(ANGL)=240.310 | | E(DIHE)=2278.156 E(IMPR)=67.325 E(VDW )=1392.975 E(ELEC)=-21355.155 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=19.811 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16813.554 grad(E)=0.752 E(BOND)=539.615 E(ANGL)=240.641 | | E(DIHE)=2277.994 E(IMPR)=67.453 E(VDW )=1393.752 E(ELEC)=-21356.608 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=19.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-16814.872 grad(E)=0.688 E(BOND)=539.555 E(ANGL)=240.430 | | E(DIHE)=2277.979 E(IMPR)=67.458 E(VDW )=1395.311 E(ELEC)=-21359.169 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=19.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16814.902 grad(E)=0.796 E(BOND)=539.604 E(ANGL)=240.428 | | E(DIHE)=2277.981 E(IMPR)=67.550 E(VDW )=1395.587 E(ELEC)=-21359.613 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=19.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16815.609 grad(E)=1.401 E(BOND)=539.605 E(ANGL)=240.101 | | E(DIHE)=2277.751 E(IMPR)=68.332 E(VDW )=1397.371 E(ELEC)=-21362.341 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=19.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16815.815 grad(E)=0.915 E(BOND)=539.534 E(ANGL)=240.164 | | E(DIHE)=2277.824 E(IMPR)=67.773 E(VDW )=1396.787 E(ELEC)=-21361.463 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=19.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16817.011 grad(E)=0.618 E(BOND)=539.587 E(ANGL)=239.972 | | E(DIHE)=2277.647 E(IMPR)=67.602 E(VDW )=1398.004 E(ELEC)=-21363.404 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=19.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16817.136 grad(E)=0.796 E(BOND)=539.716 E(ANGL)=239.952 | | E(DIHE)=2277.575 E(IMPR)=67.741 E(VDW )=1398.558 E(ELEC)=-21364.267 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=19.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16818.335 grad(E)=0.724 E(BOND)=540.250 E(ANGL)=239.870 | | E(DIHE)=2277.605 E(IMPR)=67.569 E(VDW )=1400.023 E(ELEC)=-21367.194 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=19.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16818.386 grad(E)=0.884 E(BOND)=540.442 E(ANGL)=239.885 | | E(DIHE)=2277.615 E(IMPR)=67.673 E(VDW )=1400.401 E(ELEC)=-21367.934 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=19.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16819.527 grad(E)=0.773 E(BOND)=541.465 E(ANGL)=240.113 | | E(DIHE)=2277.609 E(IMPR)=67.691 E(VDW )=1402.360 E(ELEC)=-21372.197 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=19.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16819.536 grad(E)=0.708 E(BOND)=541.361 E(ANGL)=240.081 | | E(DIHE)=2277.608 E(IMPR)=67.630 E(VDW )=1402.200 E(ELEC)=-21371.855 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=19.665 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16820.537 grad(E)=0.556 E(BOND)=541.530 E(ANGL)=240.185 | | E(DIHE)=2277.666 E(IMPR)=67.466 E(VDW )=1403.423 E(ELEC)=-21374.196 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=19.634 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16820.686 grad(E)=0.771 E(BOND)=541.750 E(ANGL)=240.316 | | E(DIHE)=2277.706 E(IMPR)=67.565 E(VDW )=1404.122 E(ELEC)=-21375.511 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=19.618 | | E(COUP)=0.000 E(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 =-16821.367 grad(E)=1.138 E(BOND)=541.819 E(ANGL)=240.199 | | E(DIHE)=2277.724 E(IMPR)=67.964 E(VDW )=1406.072 E(ELEC)=-21378.519 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=19.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16821.503 grad(E)=0.778 E(BOND)=541.744 E(ANGL)=240.198 | | E(DIHE)=2277.717 E(IMPR)=67.617 E(VDW )=1405.501 E(ELEC)=-21377.650 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=19.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16822.560 grad(E)=0.581 E(BOND)=541.407 E(ANGL)=239.809 | | E(DIHE)=2277.651 E(IMPR)=67.700 E(VDW )=1406.915 E(ELEC)=-21379.444 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=19.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16822.659 grad(E)=0.755 E(BOND)=541.356 E(ANGL)=239.709 | | E(DIHE)=2277.630 E(IMPR)=67.902 E(VDW )=1407.512 E(ELEC)=-21380.186 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=19.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16823.765 grad(E)=0.830 E(BOND)=540.839 E(ANGL)=239.650 | | E(DIHE)=2277.538 E(IMPR)=67.935 E(VDW )=1409.468 E(ELEC)=-21382.613 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=19.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16823.765 grad(E)=0.839 E(BOND)=540.836 E(ANGL)=239.651 | | E(DIHE)=2277.537 E(IMPR)=67.943 E(VDW )=1409.492 E(ELEC)=-21382.641 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=19.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16824.562 grad(E)=0.999 E(BOND)=540.607 E(ANGL)=239.885 | | E(DIHE)=2277.530 E(IMPR)=67.991 E(VDW )=1411.517 E(ELEC)=-21385.504 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=19.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16824.629 grad(E)=0.761 E(BOND)=540.612 E(ANGL)=239.804 | | E(DIHE)=2277.530 E(IMPR)=67.824 E(VDW )=1411.070 E(ELEC)=-21384.881 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=19.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16825.539 grad(E)=0.542 E(BOND)=540.568 E(ANGL)=239.770 | | E(DIHE)=2277.554 E(IMPR)=67.679 E(VDW )=1412.381 E(ELEC)=-21386.928 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=19.602 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16825.608 grad(E)=0.686 E(BOND)=540.617 E(ANGL)=239.798 | | E(DIHE)=2277.567 E(IMPR)=67.770 E(VDW )=1412.864 E(ELEC)=-21387.672 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=19.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16826.434 grad(E)=0.690 E(BOND)=540.634 E(ANGL)=239.484 | | E(DIHE)=2277.547 E(IMPR)=67.899 E(VDW )=1414.325 E(ELEC)=-21389.832 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=19.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16826.435 grad(E)=0.713 E(BOND)=540.640 E(ANGL)=239.477 | | E(DIHE)=2277.547 E(IMPR)=67.919 E(VDW )=1414.376 E(ELEC)=-21389.906 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=19.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16827.357 grad(E)=0.558 E(BOND)=540.631 E(ANGL)=239.249 | | E(DIHE)=2277.587 E(IMPR)=67.721 E(VDW )=1415.921 E(ELEC)=-21392.023 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=19.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16827.369 grad(E)=0.622 E(BOND)=540.658 E(ANGL)=239.240 | | E(DIHE)=2277.594 E(IMPR)=67.747 E(VDW )=1416.124 E(ELEC)=-21392.298 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=19.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16828.258 grad(E)=0.665 E(BOND)=540.491 E(ANGL)=238.950 | | E(DIHE)=2277.584 E(IMPR)=67.956 E(VDW )=1417.577 E(ELEC)=-21394.317 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=19.573 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16828.306 grad(E)=0.841 E(BOND)=540.501 E(ANGL)=238.901 | | E(DIHE)=2277.582 E(IMPR)=68.125 E(VDW )=1418.009 E(ELEC)=-21394.909 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=19.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16829.042 grad(E)=0.812 E(BOND)=540.874 E(ANGL)=238.848 | | E(DIHE)=2277.553 E(IMPR)=68.332 E(VDW )=1419.910 E(ELEC)=-21397.993 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=19.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16829.077 grad(E)=0.653 E(BOND)=540.777 E(ANGL)=238.838 | | E(DIHE)=2277.558 E(IMPR)=68.187 E(VDW )=1419.572 E(ELEC)=-21397.450 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=19.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16829.799 grad(E)=0.506 E(BOND)=541.087 E(ANGL)=238.817 | | E(DIHE)=2277.558 E(IMPR)=68.140 E(VDW )=1420.463 E(ELEC)=-21399.321 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-16830.121 grad(E)=0.790 E(BOND)=541.651 E(ANGL)=238.898 | | E(DIHE)=2277.564 E(IMPR)=68.344 E(VDW )=1421.591 E(ELEC)=-21401.652 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=19.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16830.732 grad(E)=1.046 E(BOND)=542.573 E(ANGL)=239.043 | | E(DIHE)=2277.596 E(IMPR)=68.472 E(VDW )=1423.604 E(ELEC)=-21405.545 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=19.471 | | E(COUP)=0.000 E(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 =-16830.859 grad(E)=0.702 E(BOND)=542.253 E(ANGL)=238.970 | | E(DIHE)=2277.585 E(IMPR)=68.219 E(VDW )=1423.008 E(ELEC)=-21404.406 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=19.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.695 grad(E)=0.476 E(BOND)=542.299 E(ANGL)=238.932 | | E(DIHE)=2277.590 E(IMPR)=67.984 E(VDW )=1424.157 E(ELEC)=-21406.147 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=19.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16831.902 grad(E)=0.643 E(BOND)=542.473 E(ANGL)=238.992 | | E(DIHE)=2277.599 E(IMPR)=68.002 E(VDW )=1425.091 E(ELEC)=-21407.540 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=19.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16832.708 grad(E)=0.751 E(BOND)=542.430 E(ANGL)=238.801 | | E(DIHE)=2277.540 E(IMPR)=67.944 E(VDW )=1426.981 E(ELEC)=-21409.833 | | E(HARM)=0.000 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=19.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16832.713 grad(E)=0.693 E(BOND)=542.418 E(ANGL)=238.806 | | E(DIHE)=2277.544 E(IMPR)=67.910 E(VDW )=1426.839 E(ELEC)=-21409.662 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=19.425 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.426 grad(E)=0.771 E(BOND)=542.480 E(ANGL)=238.774 | | E(DIHE)=2277.499 E(IMPR)=67.917 E(VDW )=1428.577 E(ELEC)=-21412.061 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=19.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16833.437 grad(E)=0.685 E(BOND)=542.456 E(ANGL)=238.767 | | E(DIHE)=2277.503 E(IMPR)=67.860 E(VDW )=1428.388 E(ELEC)=-21411.804 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=19.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.277 grad(E)=0.553 E(BOND)=542.601 E(ANGL)=238.810 | | E(DIHE)=2277.492 E(IMPR)=67.777 E(VDW )=1429.807 E(ELEC)=-21414.116 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=19.349 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16834.309 grad(E)=0.663 E(BOND)=542.681 E(ANGL)=238.848 | | E(DIHE)=2277.491 E(IMPR)=67.842 E(VDW )=1430.150 E(ELEC)=-21414.665 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=19.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16834.890 grad(E)=0.936 E(BOND)=542.695 E(ANGL)=238.761 | | E(DIHE)=2277.499 E(IMPR)=68.140 E(VDW )=1431.763 E(ELEC)=-21417.026 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=19.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-16834.948 grad(E)=0.701 E(BOND)=542.659 E(ANGL)=238.760 | | E(DIHE)=2277.496 E(IMPR)=67.939 E(VDW )=1431.386 E(ELEC)=-21416.481 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=19.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16835.744 grad(E)=0.503 E(BOND)=542.509 E(ANGL)=238.583 | | E(DIHE)=2277.538 E(IMPR)=67.846 E(VDW )=1432.615 E(ELEC)=-21418.101 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=19.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-16835.795 grad(E)=0.621 E(BOND)=542.521 E(ANGL)=238.565 | | E(DIHE)=2277.553 E(IMPR)=67.913 E(VDW )=1433.020 E(ELEC)=-21418.626 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=19.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16836.340 grad(E)=0.829 E(BOND)=542.358 E(ANGL)=238.401 | | E(DIHE)=2277.600 E(IMPR)=67.913 E(VDW )=1434.284 E(ELEC)=-21420.208 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=19.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16836.360 grad(E)=0.693 E(BOND)=542.366 E(ANGL)=238.417 | | E(DIHE)=2277.592 E(IMPR)=67.839 E(VDW )=1434.083 E(ELEC)=-21419.959 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=19.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16837.090 grad(E)=0.444 E(BOND)=542.319 E(ANGL)=238.362 | | E(DIHE)=2277.584 E(IMPR)=67.507 E(VDW )=1435.182 E(ELEC)=-21421.417 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=19.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16837.157 grad(E)=0.559 E(BOND)=542.370 E(ANGL)=238.385 | | E(DIHE)=2277.583 E(IMPR)=67.474 E(VDW )=1435.637 E(ELEC)=-21422.011 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=19.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16837.865 grad(E)=0.430 E(BOND)=542.513 E(ANGL)=238.400 | | E(DIHE)=2277.615 E(IMPR)=67.361 E(VDW )=1436.676 E(ELEC)=-21423.821 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=19.311 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16837.994 grad(E)=0.604 E(BOND)=542.702 E(ANGL)=238.474 | | E(DIHE)=2277.639 E(IMPR)=67.431 E(VDW )=1437.355 E(ELEC)=-21424.986 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=19.320 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16838.539 grad(E)=0.924 E(BOND)=543.173 E(ANGL)=238.455 | | E(DIHE)=2277.756 E(IMPR)=67.563 E(VDW )=1439.044 E(ELEC)=-21427.868 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=19.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-16838.614 grad(E)=0.669 E(BOND)=543.006 E(ANGL)=238.431 | | E(DIHE)=2277.724 E(IMPR)=67.395 E(VDW )=1438.603 E(ELEC)=-21427.125 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=19.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16839.221 grad(E)=0.634 E(BOND)=543.268 E(ANGL)=238.205 | | E(DIHE)=2277.713 E(IMPR)=67.495 E(VDW )=1439.853 E(ELEC)=-21429.068 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=19.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16839.221 grad(E)=0.619 E(BOND)=543.260 E(ANGL)=238.209 | | E(DIHE)=2277.713 E(IMPR)=67.484 E(VDW )=1439.824 E(ELEC)=-21429.025 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=19.311 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16839.839 grad(E)=0.519 E(BOND)=543.353 E(ANGL)=238.005 | | E(DIHE)=2277.600 E(IMPR)=67.573 E(VDW )=1440.914 E(ELEC)=-21430.574 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=19.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16839.863 grad(E)=0.626 E(BOND)=543.404 E(ANGL)=237.974 | | E(DIHE)=2277.574 E(IMPR)=67.667 E(VDW )=1441.179 E(ELEC)=-21430.947 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=19.275 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16840.426 grad(E)=0.648 E(BOND)=543.608 E(ANGL)=238.141 | | E(DIHE)=2277.470 E(IMPR)=67.622 E(VDW )=1442.573 E(ELEC)=-21433.063 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=19.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16840.435 grad(E)=0.575 E(BOND)=543.570 E(ANGL)=238.114 | | E(DIHE)=2277.480 E(IMPR)=67.585 E(VDW )=1442.420 E(ELEC)=-21432.833 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=19.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16841.009 grad(E)=0.485 E(BOND)=543.742 E(ANGL)=238.448 | | E(DIHE)=2277.376 E(IMPR)=67.486 E(VDW )=1443.428 E(ELEC)=-21434.644 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=19.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16841.027 grad(E)=0.574 E(BOND)=543.803 E(ANGL)=238.534 | | E(DIHE)=2277.355 E(IMPR)=67.521 E(VDW )=1443.641 E(ELEC)=-21435.024 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=19.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16841.512 grad(E)=0.704 E(BOND)=544.043 E(ANGL)=238.858 | | E(DIHE)=2277.276 E(IMPR)=67.606 E(VDW )=1444.726 E(ELEC)=-21437.099 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=19.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16841.528 grad(E)=0.591 E(BOND)=543.989 E(ANGL)=238.798 | | E(DIHE)=2277.287 E(IMPR)=67.536 E(VDW )=1444.560 E(ELEC)=-21436.785 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=19.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16842.130 grad(E)=0.432 E(BOND)=544.026 E(ANGL)=238.855 | | E(DIHE)=2277.326 E(IMPR)=67.289 E(VDW )=1445.444 E(ELEC)=-21438.141 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=19.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16842.156 grad(E)=0.517 E(BOND)=544.069 E(ANGL)=238.891 | | E(DIHE)=2277.337 E(IMPR)=67.291 E(VDW )=1445.669 E(ELEC)=-21438.482 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=19.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-16842.748 grad(E)=0.477 E(BOND)=543.703 E(ANGL)=238.880 | | E(DIHE)=2277.186 E(IMPR)=67.200 E(VDW )=1446.504 E(ELEC)=-21439.268 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=19.148 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16842.782 grad(E)=0.601 E(BOND)=543.635 E(ANGL)=238.903 | | E(DIHE)=2277.141 E(IMPR)=67.238 E(VDW )=1446.763 E(ELEC)=-21439.506 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=19.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.187 grad(E)=0.814 E(BOND)=543.332 E(ANGL)=238.920 | | E(DIHE)=2276.981 E(IMPR)=67.391 E(VDW )=1447.839 E(ELEC)=-21440.661 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=19.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-16843.245 grad(E)=0.578 E(BOND)=543.383 E(ANGL)=238.895 | | E(DIHE)=2277.023 E(IMPR)=67.241 E(VDW )=1447.555 E(ELEC)=-21440.360 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=19.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.766 grad(E)=0.443 E(BOND)=543.358 E(ANGL)=238.922 | | E(DIHE)=2277.064 E(IMPR)=67.199 E(VDW )=1448.214 E(ELEC)=-21441.520 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=19.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-16843.802 grad(E)=0.557 E(BOND)=543.387 E(ANGL)=238.956 | | E(DIHE)=2277.080 E(IMPR)=67.256 E(VDW )=1448.444 E(ELEC)=-21441.917 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=19.102 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.200 grad(E)=0.645 E(BOND)=543.672 E(ANGL)=239.222 | | E(DIHE)=2277.203 E(IMPR)=67.212 E(VDW )=1449.100 E(ELEC)=-21443.610 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=19.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16844.224 grad(E)=0.513 E(BOND)=543.599 E(ANGL)=239.159 | | E(DIHE)=2277.179 E(IMPR)=67.155 E(VDW )=1448.974 E(ELEC)=-21443.287 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=19.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.711 grad(E)=0.366 E(BOND)=543.738 E(ANGL)=239.255 | | E(DIHE)=2277.203 E(IMPR)=67.066 E(VDW )=1449.346 E(ELEC)=-21444.314 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=19.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16844.774 grad(E)=0.487 E(BOND)=543.867 E(ANGL)=239.337 | | E(DIHE)=2277.219 E(IMPR)=67.103 E(VDW )=1449.539 E(ELEC)=-21444.836 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=19.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16845.285 grad(E)=0.514 E(BOND)=544.005 E(ANGL)=239.115 | | E(DIHE)=2277.274 E(IMPR)=67.161 E(VDW )=1450.005 E(ELEC)=-21445.806 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=19.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16845.286 grad(E)=0.544 E(BOND)=544.021 E(ANGL)=239.107 | | E(DIHE)=2277.277 E(IMPR)=67.180 E(VDW )=1450.034 E(ELEC)=-21445.863 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=19.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16845.628 grad(E)=0.723 E(BOND)=544.353 E(ANGL)=238.824 | | E(DIHE)=2277.236 E(IMPR)=67.383 E(VDW )=1450.512 E(ELEC)=-21446.869 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=19.109 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-16845.671 grad(E)=0.526 E(BOND)=544.247 E(ANGL)=238.880 | | E(DIHE)=2277.246 E(IMPR)=67.247 E(VDW )=1450.391 E(ELEC)=-21446.619 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=19.102 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16846.132 grad(E)=0.368 E(BOND)=544.618 E(ANGL)=238.687 | | E(DIHE)=2277.222 E(IMPR)=67.221 E(VDW )=1450.658 E(ELEC)=-21447.503 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=19.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16846.173 grad(E)=0.467 E(BOND)=544.809 E(ANGL)=238.634 | | E(DIHE)=2277.214 E(IMPR)=67.279 E(VDW )=1450.768 E(ELEC)=-21447.855 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=19.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16846.558 grad(E)=0.599 E(BOND)=545.162 E(ANGL)=238.557 | | E(DIHE)=2277.267 E(IMPR)=67.287 E(VDW )=1451.070 E(ELEC)=-21448.973 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=19.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16846.558 grad(E)=0.582 E(BOND)=545.149 E(ANGL)=238.558 | | E(DIHE)=2277.266 E(IMPR)=67.280 E(VDW )=1451.062 E(ELEC)=-21448.942 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=19.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16846.986 grad(E)=0.416 E(BOND)=545.309 E(ANGL)=238.574 | | E(DIHE)=2277.318 E(IMPR)=67.094 E(VDW )=1451.387 E(ELEC)=-21449.839 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=19.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16846.992 grad(E)=0.462 E(BOND)=545.342 E(ANGL)=238.583 | | E(DIHE)=2277.325 E(IMPR)=67.097 E(VDW )=1451.430 E(ELEC)=-21449.955 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=19.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16847.393 grad(E)=0.353 E(BOND)=545.008 E(ANGL)=238.544 | | E(DIHE)=2277.337 E(IMPR)=67.012 E(VDW )=1451.671 E(ELEC)=-21450.170 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=19.320 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-16847.510 grad(E)=0.522 E(BOND)=544.781 E(ANGL)=238.556 | | E(DIHE)=2277.351 E(IMPR)=67.042 E(VDW )=1451.893 E(ELEC)=-21450.361 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=19.362 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16847.814 grad(E)=0.706 E(BOND)=544.332 E(ANGL)=238.528 | | E(DIHE)=2277.378 E(IMPR)=67.180 E(VDW )=1452.307 E(ELEC)=-21450.786 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=19.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16847.876 grad(E)=0.478 E(BOND)=544.436 E(ANGL)=238.519 | | E(DIHE)=2277.369 E(IMPR)=67.038 E(VDW )=1452.184 E(ELEC)=-21450.664 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=19.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.291 grad(E)=0.337 E(BOND)=544.311 E(ANGL)=238.401 | | E(DIHE)=2277.410 E(IMPR)=67.087 E(VDW )=1452.375 E(ELEC)=-21451.125 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=19.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16848.350 grad(E)=0.449 E(BOND)=544.296 E(ANGL)=238.369 | | E(DIHE)=2277.433 E(IMPR)=67.185 E(VDW )=1452.482 E(ELEC)=-21451.373 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=19.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16848.693 grad(E)=0.589 E(BOND)=544.241 E(ANGL)=238.425 | | E(DIHE)=2277.451 E(IMPR)=67.357 E(VDW )=1452.695 E(ELEC)=-21452.166 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=19.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16848.702 grad(E)=0.505 E(BOND)=544.237 E(ANGL)=238.408 | | E(DIHE)=2277.448 E(IMPR)=67.300 E(VDW )=1452.665 E(ELEC)=-21452.056 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=19.524 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16849.084 grad(E)=0.415 E(BOND)=544.065 E(ANGL)=238.452 | | E(DIHE)=2277.486 E(IMPR)=67.306 E(VDW )=1452.851 E(ELEC)=-21452.576 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=19.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16849.086 grad(E)=0.451 E(BOND)=544.057 E(ANGL)=238.461 | | E(DIHE)=2277.489 E(IMPR)=67.325 E(VDW )=1452.868 E(ELEC)=-21452.622 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=19.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16849.442 grad(E)=0.402 E(BOND)=543.893 E(ANGL)=238.523 | | E(DIHE)=2277.517 E(IMPR)=67.206 E(VDW )=1452.983 E(ELEC)=-21452.917 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=19.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16849.457 grad(E)=0.488 E(BOND)=543.871 E(ANGL)=238.550 | | E(DIHE)=2277.525 E(IMPR)=67.217 E(VDW )=1453.013 E(ELEC)=-21452.990 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=19.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16849.695 grad(E)=0.600 E(BOND)=543.972 E(ANGL)=238.685 | | E(DIHE)=2277.548 E(IMPR)=67.100 E(VDW )=1453.098 E(ELEC)=-21453.453 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=19.500 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16849.730 grad(E)=0.426 E(BOND)=543.928 E(ANGL)=238.640 | | E(DIHE)=2277.541 E(IMPR)=67.064 E(VDW )=1453.074 E(ELEC)=-21453.332 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=19.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16850.039 grad(E)=0.297 E(BOND)=544.138 E(ANGL)=238.627 | | E(DIHE)=2277.534 E(IMPR)=66.968 E(VDW )=1453.110 E(ELEC)=-21453.747 | | E(HARM)=0.000 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=19.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16850.125 grad(E)=0.412 E(BOND)=544.382 E(ANGL)=238.651 | | E(DIHE)=2277.530 E(IMPR)=66.961 E(VDW )=1453.144 E(ELEC)=-21454.108 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=19.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16850.433 grad(E)=0.548 E(BOND)=544.778 E(ANGL)=238.565 | | E(DIHE)=2277.530 E(IMPR)=67.146 E(VDW )=1453.238 E(ELEC)=-21454.913 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=19.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16850.441 grad(E)=0.468 E(BOND)=544.711 E(ANGL)=238.571 | | E(DIHE)=2277.530 E(IMPR)=67.088 E(VDW )=1453.224 E(ELEC)=-21454.800 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=19.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16850.785 grad(E)=0.379 E(BOND)=544.958 E(ANGL)=238.463 | | E(DIHE)=2277.649 E(IMPR)=67.116 E(VDW )=1453.308 E(ELEC)=-21455.417 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=19.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16850.787 grad(E)=0.411 E(BOND)=544.989 E(ANGL)=238.458 | | E(DIHE)=2277.660 E(IMPR)=67.135 E(VDW )=1453.316 E(ELEC)=-21455.474 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=19.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.096 grad(E)=0.416 E(BOND)=545.031 E(ANGL)=238.361 | | E(DIHE)=2277.686 E(IMPR)=67.204 E(VDW )=1453.305 E(ELEC)=-21455.738 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=19.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.104 grad(E)=0.483 E(BOND)=545.050 E(ANGL)=238.351 | | E(DIHE)=2277.691 E(IMPR)=67.243 E(VDW )=1453.304 E(ELEC)=-21455.784 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=19.248 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.407 grad(E)=0.419 E(BOND)=545.075 E(ANGL)=238.268 | | E(DIHE)=2277.635 E(IMPR)=67.274 E(VDW )=1453.257 E(ELEC)=-21455.905 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=19.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.407 grad(E)=0.402 E(BOND)=545.071 E(ANGL)=238.270 | | E(DIHE)=2277.638 E(IMPR)=67.266 E(VDW )=1453.259 E(ELEC)=-21455.900 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=19.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.681 grad(E)=0.327 E(BOND)=545.029 E(ANGL)=238.217 | | E(DIHE)=2277.647 E(IMPR)=67.170 E(VDW )=1453.215 E(ELEC)=-21455.944 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=19.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16851.712 grad(E)=0.439 E(BOND)=545.033 E(ANGL)=238.207 | | E(DIHE)=2277.652 E(IMPR)=67.179 E(VDW )=1453.195 E(ELEC)=-21455.964 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=19.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.930 grad(E)=0.538 E(BOND)=545.044 E(ANGL)=238.223 | | E(DIHE)=2277.712 E(IMPR)=67.044 E(VDW )=1453.155 E(ELEC)=-21456.102 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=19.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-16851.949 grad(E)=0.408 E(BOND)=545.029 E(ANGL)=238.211 | | E(DIHE)=2277.699 E(IMPR)=67.028 E(VDW )=1453.163 E(ELEC)=-21456.072 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=19.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16852.227 grad(E)=0.284 E(BOND)=545.010 E(ANGL)=238.221 | | E(DIHE)=2277.711 E(IMPR)=66.922 E(VDW )=1453.138 E(ELEC)=-21456.214 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=19.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-16852.267 grad(E)=0.374 E(BOND)=545.031 E(ANGL)=238.247 | | E(DIHE)=2277.719 E(IMPR)=66.919 E(VDW )=1453.125 E(ELEC)=-21456.292 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=19.131 | | 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 | ------------------------------------------------------------------------------- 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. = 0.017, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.417 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.207 E(NOE)= 2.147 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.612 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.895 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 83 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.776 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.166 E(NOE)= 1.376 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.967 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.573 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.153 E(NOE)= 1.170 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.417 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.207 E(NOE)= 2.147 ========== spectrum 1 restraint 223 ========== set-i-atoms 53 ARG HB1 set-j-atoms 65 VAL HN R= 4.683 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 256 ========== set-i-atoms 72 LYS HN set-j-atoms 72 LYS HG1 R= 4.332 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.102 E(NOE)= 0.516 ========== spectrum 1 restraint 570 ========== set-i-atoms 17 LYS HA set-j-atoms 19 SER HN R= 3.805 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 579 ========== set-i-atoms 20 LYS HB1 set-j-atoms 21 SER HN R= 4.175 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 634 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 3.910 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.120 E(NOE)= 0.719 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.343 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 717 ========== set-i-atoms 20 LYS HN set-j-atoms 20 LYS HB2 R= 3.891 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 727 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.022 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.112 E(NOE)= 0.628 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 14 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 14 of 1324 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 $RMS_NOE set to 0.169997E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.663 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.662665 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.387 1.458 -0.071 1.248 250.000 ( 33 C | 34 N ) 1.277 1.329 -0.052 0.670 250.000 ( 36 N | 36 CA ) 1.403 1.458 -0.055 0.748 250.000 ( 56 C | 57 N ) 1.253 1.329 -0.076 1.446 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185856E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 8 HN | 8 N | 8 CA ) 113.783 119.237 -5.453 0.453 50.000 ( 13 N | 13 CA | 13 HA ) 102.230 108.051 -5.821 0.516 50.000 ( 13 HA | 13 CA | 13 C ) 103.461 108.991 -5.531 0.466 50.000 ( 14 N | 14 CA | 14 C ) 105.873 111.140 -5.267 2.113 250.000 ( 17 CB | 17 CG | 17 CD ) 116.467 111.312 5.155 2.023 250.000 ( 19 CB | 19 OG | 19 HG ) 104.212 109.497 -5.285 0.425 50.000 ( 20 CA | 20 CB | 20 HB1 ) 104.103 109.283 -5.180 0.409 50.000 ( 48 CZ | 48 NH1 | 48 HH11) 126.031 119.999 6.032 0.554 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 113.972 120.002 -6.029 0.554 50.000 ( 53 CA | 53 CB | 53 HB1 ) 114.907 109.283 5.624 0.482 50.000 ( 56 CE | 56 NZ | 56 HZ1 ) 115.106 109.469 5.636 0.484 50.000 ( 60 CA | 60 CB | 60 HB2 ) 102.992 109.283 -6.291 0.603 50.000 ( 71 HB | 71 CB | 71 CG1 ) 102.534 108.128 -5.594 0.477 50.000 ( 88 CZ | 88 NH1 | 88 HH11) 125.220 119.999 5.221 0.415 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.543 120.002 -5.459 0.454 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.110 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10988 (real) X-PLOR> evaluate ($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 ( 7 CA | 7 C | 8 N | 8 CA ) 172.704 180.000 7.296 1.621 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.172 180.000 -6.828 1.420 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -172.094 180.000 -7.906 1.904 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 173.385 180.000 6.615 1.333 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.658 180.000 5.342 0.869 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.730 180.000 6.270 1.198 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.689 180.000 6.311 1.213 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.584 180.000 -6.416 1.254 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.849 180.000 5.151 0.808 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.997 180.000 6.003 1.098 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -173.545 180.000 -6.455 1.269 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.825 180.000 5.175 0.816 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.952 180.000 -6.048 1.114 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.094 180.000 -6.906 1.453 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 171.535 180.000 8.465 2.183 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.456 180.000 -6.544 1.305 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.859 180.000 5.141 0.805 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.188 180.000 5.812 1.029 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.963 180.000 5.037 0.773 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) 169.455 180.000 10.545 3.387 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -171.979 180.000 -8.021 1.960 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -172.667 180.000 -7.333 1.638 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.838 180.000 6.162 1.157 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 172.860 180.000 7.140 1.553 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -173.373 180.000 -6.627 1.338 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.390 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.38955 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($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 4764 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4764 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 181309 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3711.591 grad(E)=2.733 E(BOND)=55.861 E(ANGL)=198.738 | | E(DIHE)=455.544 E(IMPR)=66.919 E(VDW )=-481.488 E(ELEC)=-4030.147 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=19.131 | | 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 | ------------------------------------------------------------------------------- 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 4764 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_15.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= 4764 current= 0 HEAP: maximum use= 2443946 current use= 822672 X-PLOR: total CPU time= 892.9100 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:39:03 28-Dec-04