XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:23:12 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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_11.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 599.063 COOR>REMARK E-NOE_restraints: 37.3616 COOR>REMARK E-CDIH_restraints: 4.97586 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.375656E-02 COOR>REMARK RMS-CDIH_restraints: 0.753113 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 1 3 4 13 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 08:58:41 created by user: COOR>ATOM 1 HA MET 1 1.618 -0.709 -1.920 1.00 0.00 COOR>ATOM 2 CB MET 1 2.022 1.395 -1.872 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.436000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.036000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.905000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.774000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.204000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.040000 X-PLOR>evaluate ($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= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1731(MAXA= 36000) NBOND= 1737(MAXB= 36000) NTHETA= 3082(MAXT= 36000) NGRP= 122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2379(MAXA= 36000) NBOND= 2169(MAXB= 36000) NTHETA= 3298(MAXT= 36000) NGRP= 338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1731(MAXA= 36000) NBOND= 1737(MAXB= 36000) NTHETA= 3082(MAXT= 36000) NGRP= 122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2379(MAXA= 36000) NBOND= 2169(MAXB= 36000) NTHETA= 3298(MAXT= 36000) NGRP= 338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1794(MAXA= 36000) NBOND= 1779(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1953(MAXA= 36000) NBOND= 1885(MAXB= 36000) NTHETA= 3156(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2601(MAXA= 36000) NBOND= 2317(MAXB= 36000) NTHETA= 3372(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2160(MAXA= 36000) NBOND= 2023(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 265(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2808(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 481(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2280(MAXA= 36000) NBOND= 2103(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2928(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3481(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3048(MAXA= 36000) NBOND= 2615(MAXB= 36000) NTHETA= 3521(MAXT= 36000) NGRP= 561(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2529(MAXA= 36000) NBOND= 2269(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3177(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2673(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 3396(MAXT= 36000) NGRP= 436(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3321(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 652(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2826(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3447(MAXT= 36000) NGRP= 487(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3474(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 3663(MAXT= 36000) NGRP= 703(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3477(MAXA= 36000) NBOND= 2901(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 704(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3615(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3096(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3744(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3195(MAXA= 36000) NBOND= 2713(MAXB= 36000) NTHETA= 3570(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3843(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3294(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 3603(MAXT= 36000) NGRP= 643(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3942(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 3819(MAXT= 36000) NGRP= 859(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3375(MAXA= 36000) NBOND= 2833(MAXB= 36000) NTHETA= 3630(MAXT= 36000) NGRP= 670(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4023(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 3846(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3561(MAXA= 36000) NBOND= 2957(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4209(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3780(MAXA= 36000) NBOND= 3103(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4428(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3933(MAXA= 36000) NBOND= 3205(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 856(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4581(MAXA= 36000) NBOND= 3637(MAXB= 36000) NTHETA= 4032(MAXT= 36000) NGRP= 1072(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4047(MAXA= 36000) NBOND= 3281(MAXB= 36000) NTHETA= 3854(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4050(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4050(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 3855(MAXT= 36000) NGRP= 895(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4248(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4500(MAXA= 36000) NBOND= 3583(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 1045(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5148(MAXA= 36000) NBOND= 4015(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 4605(MAXA= 36000) NBOND= 3653(MAXB= 36000) NTHETA= 4040(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5253(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4256(MAXT= 36000) NGRP= 1296(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5367(MAXA= 36000) NBOND= 4161(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 1334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 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= 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= 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= 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= 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= 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= 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= 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= 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= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5445(MAXA= 36000) NBOND= 4213(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4219(MAXB= 36000) NTHETA= 4323(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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= 4806(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 4107(MAXT= 36000) NGRP= 1147(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 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 3 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 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 4806 SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN: 2 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4806 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 4806 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4806 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4806 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4806 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3129 atoms have been selected out of 4806 SELRPN: 3129 atoms have been selected out of 4806 SELRPN: 3129 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4806 SELRPN: 1677 atoms have been selected out of 4806 SELRPN: 1677 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9387 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 466432 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8737.263 grad(E)=15.946 E(BOND)=170.727 E(ANGL)=236.000 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=928.604 E(ELEC)=-10855.750 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8824.283 grad(E)=14.822 E(BOND)=175.971 E(ANGL)=243.702 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=920.047 E(ELEC)=-10947.159 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8930.674 grad(E)=14.543 E(BOND)=250.416 E(ANGL)=349.696 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=896.565 E(ELEC)=-11210.507 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9075.433 grad(E)=13.734 E(BOND)=358.291 E(ANGL)=283.551 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=879.043 E(ELEC)=-11379.473 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9137.939 grad(E)=13.973 E(BOND)=559.534 E(ANGL)=243.571 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=859.987 E(ELEC)=-11584.187 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9340.264 grad(E)=13.694 E(BOND)=595.781 E(ANGL)=246.014 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=864.057 E(ELEC)=-11829.271 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9470.832 grad(E)=14.965 E(BOND)=862.433 E(ANGL)=263.869 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=883.713 E(ELEC)=-12264.003 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9805.822 grad(E)=16.831 E(BOND)=731.345 E(ANGL)=314.821 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=932.545 E(ELEC)=-12567.688 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9805.832 grad(E)=16.867 E(BOND)=731.293 E(ANGL)=316.075 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=932.955 E(ELEC)=-12569.310 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10159.919 grad(E)=15.263 E(BOND)=703.691 E(ANGL)=305.893 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=977.674 E(ELEC)=-12930.332 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10161.096 grad(E)=15.047 E(BOND)=698.770 E(ANGL)=294.715 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=973.973 E(ELEC)=-12911.709 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10282.443 grad(E)=14.218 E(BOND)=487.876 E(ANGL)=276.017 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=963.842 E(ELEC)=-12793.334 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10289.551 grad(E)=13.701 E(BOND)=517.390 E(ANGL)=260.455 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=965.465 E(ELEC)=-12816.016 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10346.270 grad(E)=13.372 E(BOND)=443.734 E(ANGL)=246.578 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=962.813 E(ELEC)=-12782.550 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10363.214 grad(E)=13.632 E(BOND)=394.392 E(ANGL)=250.203 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=960.806 E(ELEC)=-12751.770 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10411.057 grad(E)=13.920 E(BOND)=337.815 E(ANGL)=324.333 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=945.211 E(ELEC)=-12801.572 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10414.909 grad(E)=13.581 E(BOND)=347.305 E(ANGL)=297.279 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=948.255 E(ELEC)=-12790.903 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10492.080 grad(E)=13.468 E(BOND)=311.711 E(ANGL)=292.931 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=941.687 E(ELEC)=-12821.565 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 0.0013 ----------------------- | Etotal =-10578.242 grad(E)=14.224 E(BOND)=311.889 E(ANGL)=292.504 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=935.077 E(ELEC)=-12900.868 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10769.196 grad(E)=14.356 E(BOND)=429.675 E(ANGL)=274.598 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=911.955 E(ELEC)=-13168.580 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10774.453 grad(E)=14.718 E(BOND)=469.419 E(ANGL)=284.385 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=910.382 E(ELEC)=-13221.796 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466788 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10788.720 grad(E)=15.498 E(BOND)=778.754 E(ANGL)=319.136 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=882.419 E(ELEC)=-13552.185 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10876.821 grad(E)=13.422 E(BOND)=590.831 E(ANGL)=250.297 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=892.693 E(ELEC)=-13393.797 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10910.299 grad(E)=13.279 E(BOND)=542.573 E(ANGL)=248.862 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=890.742 E(ELEC)=-13375.631 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10935.506 grad(E)=13.521 E(BOND)=482.439 E(ANGL)=253.021 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=887.575 E(ELEC)=-13341.696 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10972.952 grad(E)=14.114 E(BOND)=439.201 E(ANGL)=299.611 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=895.725 E(ELEC)=-13390.644 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10979.282 grad(E)=13.605 E(BOND)=447.731 E(ANGL)=274.032 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=893.086 E(ELEC)=-13377.288 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11040.265 grad(E)=13.654 E(BOND)=423.706 E(ANGL)=286.964 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=910.705 E(ELEC)=-13444.795 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11050.384 grad(E)=14.033 E(BOND)=425.144 E(ANGL)=305.083 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=925.376 E(ELEC)=-13489.143 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11106.611 grad(E)=13.588 E(BOND)=399.205 E(ANGL)=259.298 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=944.377 E(ELEC)=-13492.647 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11108.430 grad(E)=13.409 E(BOND)=401.382 E(ANGL)=257.878 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=941.239 E(ELEC)=-13492.085 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11144.707 grad(E)=13.292 E(BOND)=409.335 E(ANGL)=254.316 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=944.644 E(ELEC)=-13536.157 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-11194.625 grad(E)=13.738 E(BOND)=473.789 E(ANGL)=266.608 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=958.455 E(ELEC)=-13676.633 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11216.696 grad(E)=15.036 E(BOND)=624.026 E(ANGL)=325.395 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=981.763 E(ELEC)=-13931.036 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11245.862 grad(E)=13.738 E(BOND)=549.120 E(ANGL)=276.093 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=970.634 E(ELEC)=-13824.864 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11319.904 grad(E)=13.541 E(BOND)=510.834 E(ANGL)=265.819 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=986.440 E(ELEC)=-13866.153 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11345.036 grad(E)=14.167 E(BOND)=493.752 E(ANGL)=279.569 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=1004.829 E(ELEC)=-13906.343 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467166 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11398.494 grad(E)=14.506 E(BOND)=551.827 E(ANGL)=310.951 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=1072.270 E(ELEC)=-14116.698 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11419.321 grad(E)=13.768 E(BOND)=518.442 E(ANGL)=280.418 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=1047.899 E(ELEC)=-14049.237 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-11461.800 grad(E)=13.375 E(BOND)=472.147 E(ANGL)=261.983 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=1056.254 E(ELEC)=-14035.340 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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 | ------------------------------------------------------------------------------- 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 4806 X-PLOR> vector do (refx=x) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14418 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 467181 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 =-11461.800 grad(E)=13.375 E(BOND)=472.147 E(ANGL)=261.983 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=1056.254 E(ELEC)=-14035.340 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.362 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11448.333 grad(E)=13.077 E(BOND)=463.419 E(ANGL)=260.121 | | E(DIHE)=737.028 E(IMPR)=30.452 E(VDW )=1054.191 E(ELEC)=-14035.756 | | E(HARM)=0.001 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=37.283 | | 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 =-11436.872 grad(E)=13.358 E(BOND)=471.041 E(ANGL)=261.748 | | E(DIHE)=737.081 E(IMPR)=30.333 E(VDW )=1055.995 E(ELEC)=-14035.392 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=37.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11461.826 grad(E)=13.374 E(BOND)=472.130 E(ANGL)=261.979 | | E(DIHE)=737.089 E(IMPR)=3.730 E(VDW )=1056.250 E(ELEC)=-14035.340 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11462.649 grad(E)=13.354 E(BOND)=471.585 E(ANGL)=261.863 | | E(DIHE)=737.085 E(IMPR)=3.732 E(VDW )=1056.123 E(ELEC)=-14035.366 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=37.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.464 grad(E)=13.368 E(BOND)=471.312 E(ANGL)=261.805 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.059 E(ELEC)=-14035.379 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11462.651 grad(E)=13.354 E(BOND)=471.584 E(ANGL)=261.863 | | E(DIHE)=737.085 E(IMPR)=3.732 E(VDW )=1056.122 E(ELEC)=-14035.366 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=37.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11462.855 grad(E)=13.349 E(BOND)=471.448 E(ANGL)=261.834 | | E(DIHE)=737.084 E(IMPR)=3.733 E(VDW )=1056.091 E(ELEC)=-14035.372 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=37.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11462.958 grad(E)=13.347 E(BOND)=471.380 E(ANGL)=261.820 | | E(DIHE)=737.084 E(IMPR)=3.733 E(VDW )=1056.075 E(ELEC)=-14035.376 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=37.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.009 grad(E)=13.346 E(BOND)=471.346 E(ANGL)=261.813 | | E(DIHE)=737.083 E(IMPR)=3.733 E(VDW )=1056.067 E(ELEC)=-14035.377 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=37.354 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.034 grad(E)=13.345 E(BOND)=471.329 E(ANGL)=261.809 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.063 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.452 grad(E)=13.368 E(BOND)=471.321 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.034 grad(E)=13.345 E(BOND)=471.329 E(ANGL)=261.809 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.063 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.041 grad(E)=13.345 E(BOND)=471.325 E(ANGL)=261.808 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.062 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.044 grad(E)=13.345 E(BOND)=471.323 E(ANGL)=261.808 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.044 grad(E)=13.345 E(BOND)=471.323 E(ANGL)=261.808 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.323 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14418 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11449.539 grad(E)=13.048 E(BOND)=462.623 E(ANGL)=259.948 | | E(DIHE)=737.022 E(IMPR)=30.465 E(VDW )=1053.997 E(ELEC)=-14035.795 | | E(HARM)=0.001 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=37.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11438.100 grad(E)=13.328 E(BOND)=470.222 E(ANGL)=261.573 | | E(DIHE)=737.076 E(IMPR)=30.346 E(VDW )=1055.803 E(ELEC)=-14035.430 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=37.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.476 grad(E)=13.368 E(BOND)=471.305 E(ANGL)=261.804 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.057 E(ELEC)=-14035.379 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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 =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11436.450 grad(E)=13.368 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=30.329 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4806 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78616 -7.17132 21.78874 velocity [A/ps] : 0.00679 -0.01043 -0.01054 ang. mom. [amu A/ps] : 65151.57086 25272.34651 56341.24977 kin. ener. [Kcal/mol] : 0.07637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78616 -7.17132 21.78874 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)=-10055.023 E(kin)=1408.022 temperature=98.287 | | Etotal =-11463.045 grad(E)=13.345 E(BOND)=471.322 E(ANGL)=261.807 | | E(DIHE)=737.083 E(IMPR)=3.734 E(VDW )=1056.061 E(ELEC)=-14035.378 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=37.354 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9943.440 E(kin)=1469.017 temperature=102.544 | | Etotal =-11412.457 grad(E)=14.848 E(BOND)=639.056 E(ANGL)=515.586 | | E(DIHE)=704.670 E(IMPR)=93.165 E(VDW )=632.753 E(ELEC)=-14650.835 | | E(HARM)=632.410 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=14.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9855.414 E(kin)=1441.881 temperature=100.650 | | Etotal =-11297.295 grad(E)=14.938 E(BOND)=598.050 E(ANGL)=417.654 | | E(DIHE)=712.949 E(IMPR)=95.949 E(VDW )=649.820 E(ELEC)=-14346.342 | | E(HARM)=553.500 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=16.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.550 E(kin)=96.057 temperature=6.705 | | Etotal =102.595 grad(E)=1.355 E(BOND)=56.472 E(ANGL)=59.757 | | E(DIHE)=9.084 E(IMPR)=18.748 E(VDW )=120.822 E(ELEC)=189.797 | | E(HARM)=243.846 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=7.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10266.326 E(kin)=1489.174 temperature=103.952 | | Etotal =-11755.500 grad(E)=14.491 E(BOND)=524.081 E(ANGL)=518.390 | | E(DIHE)=694.425 E(IMPR)=133.659 E(VDW )=634.813 E(ELEC)=-14945.555 | | E(HARM)=668.328 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=12.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10107.917 E(kin)=1487.385 temperature=103.827 | | Etotal =-11595.302 grad(E)=14.308 E(BOND)=588.284 E(ANGL)=491.067 | | E(DIHE)=700.062 E(IMPR)=112.419 E(VDW )=651.925 E(ELEC)=-14872.150 | | E(HARM)=712.298 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=14.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.696 E(kin)=60.329 temperature=4.211 | | Etotal =101.848 grad(E)=0.990 E(BOND)=51.376 E(ANGL)=34.020 | | E(DIHE)=3.348 E(IMPR)=12.398 E(VDW )=20.708 E(ELEC)=97.333 | | E(HARM)=28.676 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=1.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9981.665 E(kin)=1464.633 temperature=102.238 | | Etotal =-11446.298 grad(E)=14.623 E(BOND)=593.167 E(ANGL)=454.361 | | E(DIHE)=706.506 E(IMPR)=104.184 E(VDW )=650.872 E(ELEC)=-14609.246 | | E(HARM)=632.899 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=15.789 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.055 E(kin)=83.372 temperature=5.820 | | Etotal =180.697 grad(E)=1.228 E(BOND)=54.204 E(ANGL)=60.922 | | E(DIHE)=9.401 E(IMPR)=17.900 E(VDW )=86.686 E(ELEC)=303.095 | | E(HARM)=190.908 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=5.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10346.305 E(kin)=1467.583 temperature=102.444 | | Etotal =-11813.888 grad(E)=13.761 E(BOND)=592.433 E(ANGL)=388.249 | | E(DIHE)=702.026 E(IMPR)=111.418 E(VDW )=662.443 E(ELEC)=-14894.035 | | E(HARM)=598.130 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=21.159 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10336.863 E(kin)=1444.947 temperature=100.864 | | Etotal =-11781.811 grad(E)=13.750 E(BOND)=566.250 E(ANGL)=443.485 | | E(DIHE)=700.838 E(IMPR)=125.841 E(VDW )=636.163 E(ELEC)=-14874.660 | | E(HARM)=602.445 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=13.762 | | 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)=20.000 E(kin)=52.491 temperature=3.664 | | Etotal =48.283 grad(E)=0.930 E(BOND)=42.713 E(ANGL)=28.040 | | E(DIHE)=3.037 E(IMPR)=10.040 E(VDW )=10.297 E(ELEC)=44.306 | | E(HARM)=20.676 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=3.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10100.065 E(kin)=1458.071 temperature=101.780 | | Etotal =-11558.136 grad(E)=14.332 E(BOND)=584.194 E(ANGL)=450.735 | | E(DIHE)=704.617 E(IMPR)=111.403 E(VDW )=645.969 E(ELEC)=-14697.718 | | E(HARM)=622.748 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=15.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.420 E(kin)=75.090 temperature=5.242 | | Etotal =218.083 grad(E)=1.209 E(BOND)=52.229 E(ANGL)=52.561 | | E(DIHE)=8.315 E(IMPR)=18.747 E(VDW )=71.366 E(ELEC)=278.484 | | E(HARM)=156.990 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=5.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10382.379 E(kin)=1403.788 temperature=97.991 | | Etotal =-11786.167 grad(E)=13.125 E(BOND)=603.269 E(ANGL)=434.954 | | E(DIHE)=712.961 E(IMPR)=96.673 E(VDW )=647.067 E(ELEC)=-14916.084 | | E(HARM)=611.885 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=17.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10377.561 E(kin)=1437.099 temperature=100.316 | | Etotal =-11814.660 grad(E)=13.610 E(BOND)=561.950 E(ANGL)=418.984 | | E(DIHE)=708.788 E(IMPR)=99.562 E(VDW )=639.814 E(ELEC)=-14850.034 | | E(HARM)=586.629 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=15.507 | | 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)=9.845 E(kin)=39.509 temperature=2.758 | | Etotal =37.183 grad(E)=0.721 E(BOND)=37.818 E(ANGL)=22.772 | | E(DIHE)=2.523 E(IMPR)=5.207 E(VDW )=11.375 E(ELEC)=32.049 | | E(HARM)=10.074 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10169.439 E(kin)=1452.828 temperature=101.414 | | Etotal =-11622.267 grad(E)=14.152 E(BOND)=578.633 E(ANGL)=442.797 | | E(DIHE)=705.660 E(IMPR)=108.443 E(VDW )=644.430 E(ELEC)=-14735.797 | | E(HARM)=613.718 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=15.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.734 E(kin)=68.568 temperature=4.786 | | Etotal =219.895 grad(E)=1.151 E(BOND)=49.962 E(ANGL)=48.895 | | E(DIHE)=7.530 E(IMPR)=17.223 E(VDW )=62.123 E(ELEC)=250.543 | | E(HARM)=136.947 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78789 -7.17429 21.78857 velocity [A/ps] : -0.00651 -0.00908 -0.02131 ang. mom. [amu A/ps] : 7255.27648 12519.48821-133850.71189 kin. ener. [Kcal/mol] : 0.16627 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78789 -7.17429 21.78857 velocity [A/ps] : 0.03265 0.00514 0.02124 ang. mom. [amu A/ps] : 80465.38657-126524.96736 19096.60612 kin. ener. [Kcal/mol] : 0.44322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78789 -7.17429 21.78857 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)=-9504.735 E(kin)=2893.317 temperature=201.967 | | Etotal =-12398.052 grad(E)=12.901 E(BOND)=603.269 E(ANGL)=434.954 | | E(DIHE)=712.961 E(IMPR)=96.673 E(VDW )=647.067 E(ELEC)=-14916.084 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=17.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7692.064 E(kin)=2644.483 temperature=184.598 | | Etotal =-10336.548 grad(E)=23.569 E(BOND)=1222.127 E(ANGL)=854.004 | | E(DIHE)=690.976 E(IMPR)=132.377 E(VDW )=543.826 E(ELEC)=-14778.951 | | E(HARM)=972.534 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=18.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8401.812 E(kin)=2570.134 temperature=179.408 | | Etotal =-10971.946 grad(E)=20.704 E(BOND)=972.263 E(ANGL)=711.061 | | E(DIHE)=700.183 E(IMPR)=120.413 E(VDW )=588.722 E(ELEC)=-14866.908 | | E(HARM)=780.049 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=16.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=585.196 E(kin)=191.342 temperature=13.357 | | Etotal =496.343 grad(E)=2.161 E(BOND)=118.653 E(ANGL)=98.223 | | E(DIHE)=5.702 E(IMPR)=10.615 E(VDW )=38.889 E(ELEC)=47.784 | | E(HARM)=354.077 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7784.674 E(kin)=2831.705 temperature=197.667 | | Etotal =-10616.379 grad(E)=22.954 E(BOND)=977.463 E(ANGL)=901.039 | | E(DIHE)=691.111 E(IMPR)=138.518 E(VDW )=638.940 E(ELEC)=-14906.651 | | E(HARM)=917.614 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=20.495 | | 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)=-7729.491 E(kin)=2886.137 temperature=201.466 | | Etotal =-10615.628 grad(E)=22.066 E(BOND)=1043.343 E(ANGL)=812.366 | | E(DIHE)=689.363 E(IMPR)=131.324 E(VDW )=578.831 E(ELEC)=-14818.334 | | E(HARM)=923.479 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=17.080 | | 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)=35.635 E(kin)=126.926 temperature=8.860 | | Etotal =124.969 grad(E)=1.336 E(BOND)=87.631 E(ANGL)=67.202 | | E(DIHE)=1.518 E(IMPR)=7.620 E(VDW )=25.428 E(ELEC)=40.365 | | E(HARM)=15.674 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=2.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8065.651 E(kin)=2728.135 temperature=190.437 | | Etotal =-10793.787 grad(E)=21.385 E(BOND)=1007.803 E(ANGL)=761.714 | | E(DIHE)=694.773 E(IMPR)=125.868 E(VDW )=583.777 E(ELEC)=-14842.621 | | E(HARM)=851.764 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=16.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=533.728 E(kin)=226.551 temperature=15.814 | | Etotal =403.395 grad(E)=1.921 E(BOND)=110.191 E(ANGL)=98.222 | | E(DIHE)=6.832 E(IMPR)=10.730 E(VDW )=33.226 E(ELEC)=50.460 | | E(HARM)=260.675 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=2.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7758.888 E(kin)=2934.237 temperature=204.824 | | Etotal =-10693.125 grad(E)=21.355 E(BOND)=1070.070 E(ANGL)=763.268 | | E(DIHE)=703.432 E(IMPR)=123.577 E(VDW )=574.039 E(ELEC)=-14827.629 | | E(HARM)=871.278 E(CDIH)=12.617 E(NCS )=0.000 E(NOE )=16.223 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7788.955 E(kin)=2863.292 temperature=199.872 | | Etotal =-10652.247 grad(E)=21.900 E(BOND)=1040.634 E(ANGL)=791.227 | | E(DIHE)=699.474 E(IMPR)=123.801 E(VDW )=623.282 E(ELEC)=-14825.121 | | E(HARM)=872.267 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=16.062 | | 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)=26.033 E(kin)=107.409 temperature=7.498 | | Etotal =105.039 grad(E)=1.034 E(BOND)=75.395 E(ANGL)=53.092 | | E(DIHE)=6.218 E(IMPR)=5.313 E(VDW )=21.665 E(ELEC)=46.189 | | E(HARM)=20.919 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=3.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7973.419 E(kin)=2773.188 temperature=193.582 | | Etotal =-10746.607 grad(E)=21.557 E(BOND)=1018.747 E(ANGL)=771.551 | | E(DIHE)=696.340 E(IMPR)=125.179 E(VDW )=596.945 E(ELEC)=-14836.788 | | E(HARM)=858.598 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=16.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=455.137 E(kin)=205.236 temperature=14.326 | | Etotal =341.489 grad(E)=1.696 E(BOND)=101.139 E(ANGL)=86.977 | | E(DIHE)=6.994 E(IMPR)=9.334 E(VDW )=35.203 E(ELEC)=49.766 | | E(HARM)=213.401 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=2.734 | | 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 467755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7782.814 E(kin)=2808.132 temperature=196.021 | | Etotal =-10590.946 grad(E)=22.134 E(BOND)=1060.091 E(ANGL)=743.903 | | E(DIHE)=720.205 E(IMPR)=104.521 E(VDW )=643.698 E(ELEC)=-14715.006 | | E(HARM)=815.982 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=24.296 | | 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)=-7778.808 E(kin)=2867.686 temperature=200.178 | | Etotal =-10646.493 grad(E)=21.971 E(BOND)=1039.657 E(ANGL)=767.563 | | E(DIHE)=712.741 E(IMPR)=119.380 E(VDW )=562.710 E(ELEC)=-14768.405 | | E(HARM)=895.399 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=17.861 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.920 E(kin)=75.329 temperature=5.258 | | Etotal =71.667 grad(E)=0.697 E(BOND)=59.695 E(ANGL)=35.720 | | E(DIHE)=3.897 E(IMPR)=6.177 E(VDW )=26.661 E(ELEC)=24.342 | | E(HARM)=35.066 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7924.766 E(kin)=2796.812 temperature=195.231 | | Etotal =-10721.579 grad(E)=21.660 E(BOND)=1023.974 E(ANGL)=770.554 | | E(DIHE)=700.440 E(IMPR)=123.729 E(VDW )=588.386 E(ELEC)=-14819.692 | | E(HARM)=867.798 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=16.789 | | 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 200 steps ----------------------- | E(kin)+E(total)=403.120 E(kin)=186.238 temperature=13.000 | | Etotal =301.039 grad(E)=1.520 E(BOND)=92.976 E(ANGL)=77.432 | | E(DIHE)=9.535 E(IMPR)=9.010 E(VDW )=36.426 E(ELEC)=53.688 | | E(HARM)=186.323 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=2.995 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78423 -7.17633 21.78890 velocity [A/ps] : 0.03101 0.02150 0.00284 ang. mom. [amu A/ps] : -5279.01296 9958.16764 -4799.58679 kin. ener. [Kcal/mol] : 0.41114 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78423 -7.17633 21.78890 velocity [A/ps] : -0.00749 0.01134 -0.03322 ang. mom. [amu A/ps] : -97546.20957-114522.99550 90915.81999 kin. ener. [Kcal/mol] : 0.36985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78423 -7.17633 21.78890 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)=-7004.278 E(kin)=4402.650 temperature=307.326 | | Etotal =-11406.928 grad(E)=21.704 E(BOND)=1060.091 E(ANGL)=743.903 | | E(DIHE)=720.205 E(IMPR)=104.521 E(VDW )=643.698 E(ELEC)=-14715.006 | | E(HARM)=0.000 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=24.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4917.516 E(kin)=4094.179 temperature=285.793 | | Etotal =-9011.695 grad(E)=28.979 E(BOND)=1670.651 E(ANGL)=1191.774 | | E(DIHE)=697.824 E(IMPR)=151.001 E(VDW )=480.300 E(ELEC)=-14562.339 | | E(HARM)=1331.335 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=18.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5802.404 E(kin)=3952.586 temperature=275.910 | | Etotal =-9754.990 grad(E)=26.917 E(BOND)=1448.499 E(ANGL)=1036.004 | | E(DIHE)=706.686 E(IMPR)=130.030 E(VDW )=573.009 E(ELEC)=-14719.269 | | E(HARM)=1040.312 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=21.571 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=693.882 E(kin)=177.930 temperature=12.420 | | Etotal =615.537 grad(E)=1.518 E(BOND)=120.611 E(ANGL)=104.708 | | E(DIHE)=6.385 E(IMPR)=12.677 E(VDW )=66.430 E(ELEC)=80.090 | | E(HARM)=461.119 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4921.077 E(kin)=4266.253 temperature=297.805 | | Etotal =-9187.331 grad(E)=28.997 E(BOND)=1538.721 E(ANGL)=1268.204 | | E(DIHE)=696.142 E(IMPR)=146.177 E(VDW )=728.430 E(ELEC)=-14842.567 | | E(HARM)=1251.283 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=17.126 | | 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)=-4919.757 E(kin)=4303.721 temperature=300.420 | | Etotal =-9223.478 grad(E)=28.389 E(BOND)=1570.360 E(ANGL)=1176.693 | | E(DIHE)=696.170 E(IMPR)=150.097 E(VDW )=594.465 E(ELEC)=-14652.408 | | E(HARM)=1214.554 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=17.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.744 E(kin)=111.662 temperature=7.795 | | Etotal =109.638 grad(E)=0.993 E(BOND)=76.350 E(ANGL)=62.440 | | E(DIHE)=3.106 E(IMPR)=1.879 E(VDW )=69.282 E(ELEC)=97.087 | | E(HARM)=31.003 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=2.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5361.080 E(kin)=4128.154 temperature=288.165 | | Etotal =-9489.234 grad(E)=27.653 E(BOND)=1509.429 E(ANGL)=1106.349 | | E(DIHE)=701.428 E(IMPR)=140.063 E(VDW )=583.737 E(ELEC)=-14685.839 | | E(HARM)=1127.433 E(CDIH)=8.636 E(NCS )=0.000 E(NOE )=19.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=660.158 E(kin)=229.973 temperature=16.053 | | Etotal =515.829 grad(E)=1.479 E(BOND)=117.901 E(ANGL)=111.264 | | E(DIHE)=7.270 E(IMPR)=13.520 E(VDW )=68.714 E(ELEC)=95.067 | | E(HARM)=338.210 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=4.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5034.407 E(kin)=4277.649 temperature=298.601 | | Etotal =-9312.056 grad(E)=27.842 E(BOND)=1544.063 E(ANGL)=1099.215 | | E(DIHE)=714.183 E(IMPR)=151.249 E(VDW )=541.309 E(ELEC)=-14574.918 | | E(HARM)=1176.731 E(CDIH)=9.983 E(NCS )=0.000 E(NOE )=26.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5015.675 E(kin)=4315.950 temperature=301.274 | | Etotal =-9331.625 grad(E)=28.132 E(BOND)=1550.393 E(ANGL)=1139.703 | | E(DIHE)=704.161 E(IMPR)=141.216 E(VDW )=602.624 E(ELEC)=-14659.662 | | E(HARM)=1159.954 E(CDIH)=10.458 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.179 E(kin)=92.784 temperature=6.477 | | Etotal =96.996 grad(E)=0.794 E(BOND)=64.735 E(ANGL)=50.711 | | E(DIHE)=6.942 E(IMPR)=6.026 E(VDW )=77.490 E(ELEC)=105.935 | | E(HARM)=45.847 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=2.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5245.945 E(kin)=4190.752 temperature=292.535 | | Etotal =-9436.698 grad(E)=27.813 E(BOND)=1523.084 E(ANGL)=1117.467 | | E(DIHE)=702.339 E(IMPR)=140.448 E(VDW )=590.033 E(ELEC)=-14677.113 | | E(HARM)=1138.274 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=19.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=564.006 E(kin)=214.395 temperature=14.966 | | Etotal =431.326 grad(E)=1.311 E(BOND)=105.056 E(ANGL)=96.734 | | E(DIHE)=7.277 E(IMPR)=11.587 E(VDW )=72.309 E(ELEC)=99.590 | | E(HARM)=277.836 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5042.872 E(kin)=4378.535 temperature=305.643 | | Etotal =-9421.407 grad(E)=27.374 E(BOND)=1520.122 E(ANGL)=1067.964 | | E(DIHE)=723.230 E(IMPR)=127.930 E(VDW )=699.565 E(ELEC)=-14639.005 | | E(HARM)=1047.424 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=21.404 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5003.568 E(kin)=4301.645 temperature=300.276 | | Etotal =-9305.213 grad(E)=28.166 E(BOND)=1553.941 E(ANGL)=1128.813 | | E(DIHE)=717.306 E(IMPR)=140.714 E(VDW )=587.474 E(ELEC)=-14654.251 | | E(HARM)=1190.153 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=21.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.017 E(kin)=67.808 temperature=4.733 | | Etotal =70.016 grad(E)=0.589 E(BOND)=57.086 E(ANGL)=37.734 | | E(DIHE)=2.064 E(IMPR)=5.197 E(VDW )=60.587 E(ELEC)=40.146 | | E(HARM)=70.706 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=4.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5185.351 E(kin)=4218.476 temperature=294.470 | | Etotal =-9403.827 grad(E)=27.901 E(BOND)=1530.798 E(ANGL)=1120.303 | | E(DIHE)=706.081 E(IMPR)=140.514 E(VDW )=589.393 E(ELEC)=-14671.397 | | E(HARM)=1151.243 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=20.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=499.703 E(kin)=194.754 temperature=13.595 | | Etotal =379.472 grad(E)=1.183 E(BOND)=96.285 E(ANGL)=86.013 | | E(DIHE)=9.099 E(IMPR)=10.366 E(VDW )=69.573 E(ELEC)=89.104 | | E(HARM)=244.232 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=4.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78090 -7.17559 21.78953 velocity [A/ps] : 0.00618 -0.00981 -0.04573 ang. mom. [amu A/ps] : 40740.72183 -36234.33964-139969.97721 kin. ener. [Kcal/mol] : 0.63907 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78090 -7.17559 21.78953 velocity [A/ps] : 0.03740 0.01073 0.03596 ang. mom. [amu A/ps] :-138156.89711-390157.69508 75295.37672 kin. ener. [Kcal/mol] : 0.80603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78090 -7.17559 21.78953 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)=-4860.810 E(kin)=5608.022 temperature=391.467 | | Etotal =-10468.832 grad(E)=26.942 E(BOND)=1520.122 E(ANGL)=1067.964 | | E(DIHE)=723.230 E(IMPR)=127.930 E(VDW )=699.565 E(ELEC)=-14639.005 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=21.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2037.603 E(kin)=5596.938 temperature=390.693 | | Etotal =-7634.541 grad(E)=33.933 E(BOND)=2136.686 E(ANGL)=1499.522 | | E(DIHE)=698.701 E(IMPR)=163.560 E(VDW )=475.990 E(ELEC)=-14329.616 | | E(HARM)=1677.276 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=29.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3193.511 E(kin)=5269.812 temperature=367.858 | | Etotal =-8463.323 grad(E)=31.943 E(BOND)=1927.766 E(ANGL)=1357.724 | | E(DIHE)=707.115 E(IMPR)=147.250 E(VDW )=628.421 E(ELEC)=-14552.121 | | E(HARM)=1288.205 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=21.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=939.546 E(kin)=234.247 temperature=16.352 | | Etotal =811.127 grad(E)=1.633 E(BOND)=146.356 E(ANGL)=115.377 | | E(DIHE)=7.891 E(IMPR)=9.513 E(VDW )=98.428 E(ELEC)=122.129 | | E(HARM)=580.722 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=8.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2057.642 E(kin)=5594.405 temperature=390.516 | | Etotal =-7652.047 grad(E)=34.635 E(BOND)=2183.389 E(ANGL)=1641.438 | | E(DIHE)=696.706 E(IMPR)=154.730 E(VDW )=671.186 E(ELEC)=-14619.031 | | E(HARM)=1580.237 E(CDIH)=14.705 E(NCS )=0.000 E(NOE )=24.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2042.929 E(kin)=5734.529 temperature=400.298 | | Etotal =-7777.457 grad(E)=33.682 E(BOND)=2108.326 E(ANGL)=1501.428 | | E(DIHE)=696.065 E(IMPR)=153.088 E(VDW )=579.548 E(ELEC)=-14373.964 | | E(HARM)=1521.487 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=25.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.784 E(kin)=86.782 temperature=6.058 | | Etotal =89.035 grad(E)=0.737 E(BOND)=71.859 E(ANGL)=73.982 | | E(DIHE)=4.573 E(IMPR)=7.873 E(VDW )=54.499 E(ELEC)=81.438 | | E(HARM)=59.876 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2618.220 E(kin)=5502.170 temperature=384.078 | | Etotal =-8120.390 grad(E)=32.813 E(BOND)=2018.046 E(ANGL)=1429.576 | | E(DIHE)=701.590 E(IMPR)=150.169 E(VDW )=603.985 E(ELEC)=-14463.043 | | E(HARM)=1404.846 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=23.743 | | 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 100 steps ----------------------- | E(kin)+E(total)=879.060 E(kin)=291.877 temperature=20.374 | | Etotal =671.215 grad(E)=1.537 E(BOND)=146.432 E(ANGL)=120.645 | | E(DIHE)=8.492 E(IMPR)=9.206 E(VDW )=83.224 E(ELEC)=136.780 | | E(HARM)=428.972 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=6.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2130.573 E(kin)=5759.844 temperature=402.065 | | Etotal =-7890.416 grad(E)=33.293 E(BOND)=2084.080 E(ANGL)=1455.373 | | E(DIHE)=708.763 E(IMPR)=145.865 E(VDW )=583.856 E(ELEC)=-14308.748 | | E(HARM)=1409.296 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=21.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.694 E(kin)=5745.044 temperature=401.032 | | Etotal =-7855.738 grad(E)=33.553 E(BOND)=2090.381 E(ANGL)=1487.125 | | E(DIHE)=704.016 E(IMPR)=145.351 E(VDW )=654.810 E(ELEC)=-14443.302 | | E(HARM)=1474.256 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=20.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.253 E(kin)=82.377 temperature=5.750 | | Etotal =87.377 grad(E)=0.740 E(BOND)=52.077 E(ANGL)=70.274 | | E(DIHE)=7.754 E(IMPR)=3.841 E(VDW )=30.307 E(ELEC)=80.163 | | E(HARM)=54.950 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=2.312 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2449.045 E(kin)=5583.128 temperature=389.729 | | Etotal =-8032.173 grad(E)=33.060 E(BOND)=2042.158 E(ANGL)=1448.759 | | E(DIHE)=702.399 E(IMPR)=148.563 E(VDW )=620.926 E(ELEC)=-14456.462 | | E(HARM)=1427.983 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=22.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=756.987 E(kin)=268.635 temperature=18.752 | | Etotal =564.325 grad(E)=1.371 E(BOND)=127.913 E(ANGL)=109.935 | | E(DIHE)=8.332 E(IMPR)=8.160 E(VDW )=74.146 E(ELEC)=121.248 | | E(HARM)=353.207 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=5.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2133.213 E(kin)=5894.291 temperature=411.450 | | Etotal =-8027.503 grad(E)=32.507 E(BOND)=1988.191 E(ANGL)=1395.418 | | E(DIHE)=725.299 E(IMPR)=143.608 E(VDW )=688.654 E(ELEC)=-14377.792 | | E(HARM)=1374.682 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=25.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2125.097 E(kin)=5734.223 temperature=400.276 | | Etotal =-7859.320 grad(E)=33.490 E(BOND)=2075.870 E(ANGL)=1457.855 | | E(DIHE)=715.566 E(IMPR)=147.857 E(VDW )=584.884 E(ELEC)=-14344.913 | | E(HARM)=1461.989 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=29.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.615 E(kin)=62.452 temperature=4.359 | | Etotal =64.973 grad(E)=0.579 E(BOND)=56.694 E(ANGL)=56.958 | | E(DIHE)=3.992 E(IMPR)=1.838 E(VDW )=35.762 E(ELEC)=59.398 | | E(HARM)=41.967 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=6.019 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2368.058 E(kin)=5620.902 temperature=392.366 | | Etotal =-7988.960 grad(E)=33.167 E(BOND)=2050.586 E(ANGL)=1451.033 | | E(DIHE)=705.690 E(IMPR)=148.387 E(VDW )=611.916 E(ELEC)=-14428.575 | | E(HARM)=1436.484 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=24.274 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=670.467 E(kin)=243.679 temperature=17.010 | | Etotal =495.484 grad(E)=1.236 E(BOND)=115.273 E(ANGL)=99.452 | | E(DIHE)=9.411 E(IMPR)=7.132 E(VDW )=68.459 E(ELEC)=119.336 | | E(HARM)=306.958 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=6.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.77730 -7.17477 21.78926 velocity [A/ps] : 0.01007 -0.00163 -0.05139 ang. mom. [amu A/ps] : 33332.85152 45025.89675-267562.00258 kin. ener. [Kcal/mol] : 0.78823 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1892 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.77730 -7.17477 21.78926 velocity [A/ps] : -0.04942 0.03341 -0.00479 ang. mom. [amu A/ps] :-114685.31824-180195.13269 70285.41537 kin. ener. [Kcal/mol] : 1.02859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.77730 -7.17477 21.78926 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)=-2152.058 E(kin)=7250.127 temperature=506.094 | | Etotal =-9402.185 grad(E)=31.990 E(BOND)=1988.191 E(ANGL)=1395.418 | | E(DIHE)=725.299 E(IMPR)=143.608 E(VDW )=688.654 E(ELEC)=-14377.792 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=25.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=847.089 E(kin)=7026.500 temperature=490.484 | | Etotal =-6179.411 grad(E)=38.069 E(BOND)=2603.847 E(ANGL)=1872.168 | | E(DIHE)=710.385 E(IMPR)=185.604 E(VDW )=445.922 E(ELEC)=-14055.121 | | E(HARM)=2018.086 E(CDIH)=7.594 E(NCS )=0.000 E(NOE )=32.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-528.679 E(kin)=6668.753 temperature=465.511 | | Etotal =-7197.432 grad(E)=36.170 E(BOND)=2372.775 E(ANGL)=1708.582 | | E(DIHE)=716.106 E(IMPR)=160.539 E(VDW )=610.496 E(ELEC)=-14270.433 | | E(HARM)=1465.027 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=29.057 | | 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 50 steps ----------------------- | E(kin)+E(total)=1006.820 E(kin)=228.223 temperature=15.931 | | Etotal =940.229 grad(E)=1.629 E(BOND)=153.532 E(ANGL)=135.362 | | E(DIHE)=5.611 E(IMPR)=14.706 E(VDW )=91.113 E(ELEC)=133.268 | | E(HARM)=671.808 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=856.357 E(kin)=7020.485 temperature=490.064 | | Etotal =-6164.129 grad(E)=39.078 E(BOND)=2650.655 E(ANGL)=1998.415 | | E(DIHE)=699.696 E(IMPR)=185.349 E(VDW )=663.561 E(ELEC)=-14218.112 | | E(HARM)=1815.814 E(CDIH)=12.829 E(NCS )=0.000 E(NOE )=27.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=868.264 E(kin)=7163.279 temperature=500.031 | | Etotal =-6295.014 grad(E)=38.019 E(BOND)=2576.575 E(ANGL)=1896.156 | | E(DIHE)=706.453 E(IMPR)=192.266 E(VDW )=534.406 E(ELEC)=-14040.539 | | E(HARM)=1800.395 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=25.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.107 E(kin)=94.105 temperature=6.569 | | Etotal =100.164 grad(E)=0.753 E(BOND)=76.758 E(ANGL)=78.441 | | E(DIHE)=5.597 E(IMPR)=6.328 E(VDW )=93.061 E(ELEC)=93.182 | | E(HARM)=90.074 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=169.792 E(kin)=6916.016 temperature=482.771 | | Etotal =-6746.223 grad(E)=37.094 E(BOND)=2474.675 E(ANGL)=1802.369 | | E(DIHE)=711.279 E(IMPR)=176.403 E(VDW )=572.451 E(ELEC)=-14155.486 | | E(HARM)=1632.711 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=27.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=997.733 E(kin)=302.671 temperature=21.128 | | Etotal =806.611 grad(E)=1.570 E(BOND)=158.479 E(ANGL)=145.031 | | E(DIHE)=7.396 E(IMPR)=19.488 E(VDW )=99.641 E(ELEC)=162.587 | | E(HARM)=507.777 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=710.993 E(kin)=7112.431 temperature=496.482 | | Etotal =-6401.438 grad(E)=37.569 E(BOND)=2552.717 E(ANGL)=1807.562 | | E(DIHE)=705.244 E(IMPR)=177.903 E(VDW )=579.271 E(ELEC)=-14022.118 | | E(HARM)=1751.678 E(CDIH)=15.013 E(NCS )=0.000 E(NOE )=31.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=794.750 E(kin)=7186.719 temperature=501.668 | | Etotal =-6391.969 grad(E)=37.841 E(BOND)=2548.951 E(ANGL)=1876.013 | | E(DIHE)=706.324 E(IMPR)=181.534 E(VDW )=616.440 E(ELEC)=-14111.964 | | E(HARM)=1751.349 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=23.691 | | 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)=61.092 E(kin)=96.680 temperature=6.749 | | Etotal =112.716 grad(E)=0.843 E(BOND)=62.700 E(ANGL)=77.542 | | E(DIHE)=4.387 E(IMPR)=8.283 E(VDW )=47.663 E(ELEC)=65.359 | | E(HARM)=48.642 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=4.991 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=378.112 E(kin)=7006.250 temperature=489.070 | | Etotal =-6628.139 grad(E)=37.343 E(BOND)=2499.434 E(ANGL)=1826.917 | | E(DIHE)=709.628 E(IMPR)=178.113 E(VDW )=587.114 E(ELEC)=-14140.979 | | E(HARM)=1672.257 E(CDIH)=13.337 E(NCS )=0.000 E(NOE )=26.041 | | 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 150 steps ----------------------- | E(kin)+E(total)=866.998 E(kin)=283.678 temperature=19.802 | | Etotal =682.547 grad(E)=1.416 E(BOND)=138.853 E(ANGL)=131.271 | | E(DIHE)=6.953 E(IMPR)=16.790 E(VDW )=88.353 E(ELEC)=139.527 | | E(HARM)=419.295 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=717.430 E(kin)=7328.788 temperature=511.585 | | Etotal =-6611.358 grad(E)=37.002 E(BOND)=2451.297 E(ANGL)=1808.667 | | E(DIHE)=730.705 E(IMPR)=170.821 E(VDW )=612.931 E(ELEC)=-14128.438 | | E(HARM)=1698.563 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=28.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=723.272 E(kin)=7168.230 temperature=500.377 | | Etotal =-6444.958 grad(E)=37.780 E(BOND)=2541.524 E(ANGL)=1848.205 | | E(DIHE)=714.290 E(IMPR)=177.909 E(VDW )=559.201 E(ELEC)=-14110.915 | | E(HARM)=1784.365 E(CDIH)=12.496 E(NCS )=0.000 E(NOE )=27.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.648 E(kin)=86.407 temperature=6.032 | | Etotal =93.801 grad(E)=0.561 E(BOND)=76.118 E(ANGL)=64.416 | | E(DIHE)=7.773 E(IMPR)=3.680 E(VDW )=29.676 E(ELEC)=48.748 | | E(HARM)=25.742 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=4.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=464.402 E(kin)=7046.745 temperature=491.897 | | Etotal =-6582.343 grad(E)=37.453 E(BOND)=2509.957 E(ANGL)=1832.239 | | E(DIHE)=710.793 E(IMPR)=178.062 E(VDW )=580.136 E(ELEC)=-14133.463 | | E(HARM)=1700.284 E(CDIH)=13.126 E(NCS )=0.000 E(NOE )=26.522 | | 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 200 steps ----------------------- | E(kin)+E(total)=765.898 E(kin)=259.116 temperature=18.088 | | Etotal =598.242 grad(E)=1.272 E(BOND)=127.439 E(ANGL)=118.517 | | E(DIHE)=7.446 E(IMPR)=14.657 E(VDW )=78.873 E(ELEC)=123.953 | | E(HARM)=366.577 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.00191 -0.02513 0.07673 ang. mom. [amu A/ps] : 300311.30318 164427.53208 -8787.09100 kin. ener. [Kcal/mol] : 1.87305 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: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.07335 -0.00335 -0.00593 ang. mom. [amu A/ps] :-254526.71195-175846.32887 48825.24086 kin. ener. [Kcal/mol] : 1.55844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 468445 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)=226.439 E(kin)=7074.950 temperature=493.866 | | Etotal =-6848.512 grad(E)=36.599 E(BOND)=2451.297 E(ANGL)=1808.667 | | E(DIHE)=2192.114 E(IMPR)=170.821 E(VDW )=612.931 E(ELEC)=-14128.438 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=28.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=10.190 E(kin)=7298.239 temperature=509.452 | | Etotal =-7288.049 grad(E)=35.968 E(BOND)=2266.761 E(ANGL)=2111.656 | | E(DIHE)=1744.179 E(IMPR)=214.579 E(VDW )=400.347 E(ELEC)=-14094.003 | | E(HARM)=0.000 E(CDIH)=30.314 E(NCS )=0.000 E(NOE )=38.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=237.011 E(kin)=7193.720 temperature=502.156 | | Etotal =-6956.709 grad(E)=36.897 E(BOND)=2454.796 E(ANGL)=1951.985 | | E(DIHE)=1933.375 E(IMPR)=196.367 E(VDW )=582.402 E(ELEC)=-14129.732 | | E(HARM)=0.000 E(CDIH)=19.249 E(NCS )=0.000 E(NOE )=34.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.953 E(kin)=71.214 temperature=4.971 | | Etotal =144.878 grad(E)=0.416 E(BOND)=57.814 E(ANGL)=83.475 | | E(DIHE)=116.789 E(IMPR)=12.306 E(VDW )=95.112 E(ELEC)=31.737 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=7.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-370.631 E(kin)=7165.037 temperature=500.154 | | Etotal =-7535.668 grad(E)=36.669 E(BOND)=2331.535 E(ANGL)=2128.658 | | E(DIHE)=1680.401 E(IMPR)=211.005 E(VDW )=456.345 E(ELEC)=-14403.462 | | E(HARM)=0.000 E(CDIH)=18.913 E(NCS )=0.000 E(NOE )=40.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-216.849 E(kin)=7209.543 temperature=503.261 | | Etotal =-7426.392 grad(E)=36.317 E(BOND)=2380.243 E(ANGL)=2078.018 | | E(DIHE)=1703.805 E(IMPR)=208.617 E(VDW )=379.099 E(ELEC)=-14236.115 | | E(HARM)=0.000 E(CDIH)=21.377 E(NCS )=0.000 E(NOE )=38.564 | | 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 50 steps ----------------------- | E(kin)+E(total)=110.997 E(kin)=65.879 temperature=4.599 | | Etotal =117.085 grad(E)=0.561 E(BOND)=48.569 E(ANGL)=58.662 | | E(DIHE)=21.364 E(IMPR)=3.084 E(VDW )=41.485 E(ELEC)=104.274 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=4.495 | | 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 100 steps ----------------------------- | E(kin)+E(total)=10.081 E(kin)=7201.631 temperature=502.709 | | Etotal =-7191.551 grad(E)=36.607 E(BOND)=2417.519 E(ANGL)=2015.002 | | E(DIHE)=1818.590 E(IMPR)=202.492 E(VDW )=480.751 E(ELEC)=-14182.924 | | E(HARM)=0.000 E(CDIH)=20.313 E(NCS )=0.000 E(NOE )=36.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.305 E(kin)=69.053 temperature=4.820 | | Etotal =269.258 grad(E)=0.573 E(BOND)=65.117 E(ANGL)=95.790 | | E(DIHE)=142.210 E(IMPR)=10.863 E(VDW )=125.366 E(ELEC)=93.646 | | E(HARM)=0.000 E(CDIH)=5.258 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 472737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-745.807 E(kin)=7218.351 temperature=503.876 | | Etotal =-7964.158 grad(E)=36.254 E(BOND)=2240.123 E(ANGL)=2169.486 | | E(DIHE)=1630.213 E(IMPR)=216.774 E(VDW )=520.909 E(ELEC)=-14791.366 | | E(HARM)=0.000 E(CDIH)=13.841 E(NCS )=0.000 E(NOE )=35.862 | | 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)=-538.837 E(kin)=7211.574 temperature=503.403 | | Etotal =-7750.411 grad(E)=35.957 E(BOND)=2336.987 E(ANGL)=2067.847 | | E(DIHE)=1656.883 E(IMPR)=204.538 E(VDW )=459.836 E(ELEC)=-14531.936 | | E(HARM)=0.000 E(CDIH)=17.406 E(NCS )=0.000 E(NOE )=38.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.782 E(kin)=63.051 temperature=4.401 | | Etotal =131.315 grad(E)=0.567 E(BOND)=51.793 E(ANGL)=47.648 | | E(DIHE)=18.013 E(IMPR)=7.514 E(VDW )=22.953 E(ELEC)=111.544 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=7.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-172.892 E(kin)=7204.945 temperature=502.940 | | Etotal =-7377.837 grad(E)=36.390 E(BOND)=2390.675 E(ANGL)=2032.617 | | E(DIHE)=1764.688 E(IMPR)=203.174 E(VDW )=473.779 E(ELEC)=-14299.261 | | E(HARM)=0.000 E(CDIH)=19.344 E(NCS )=0.000 E(NOE )=37.147 | | 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 150 steps ----------------------- | E(kin)+E(total)=334.732 E(kin)=67.275 temperature=4.696 | | Etotal =351.407 grad(E)=0.648 E(BOND)=71.848 E(ANGL)=86.571 | | E(DIHE)=139.289 E(IMPR)=9.920 E(VDW )=103.685 E(ELEC)=192.517 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1029.299 E(kin)=7115.553 temperature=496.700 | | Etotal =-8144.852 grad(E)=35.480 E(BOND)=2260.164 E(ANGL)=2106.992 | | E(DIHE)=1605.645 E(IMPR)=234.546 E(VDW )=601.243 E(ELEC)=-15017.992 | | E(HARM)=0.000 E(CDIH)=24.894 E(NCS )=0.000 E(NOE )=39.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-938.070 E(kin)=7193.844 temperature=502.165 | | Etotal =-8131.913 grad(E)=35.485 E(BOND)=2299.057 E(ANGL)=2074.973 | | E(DIHE)=1620.892 E(IMPR)=232.288 E(VDW )=542.329 E(ELEC)=-14959.132 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=38.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.838 E(kin)=57.048 temperature=3.982 | | Etotal =92.316 grad(E)=0.432 E(BOND)=45.771 E(ANGL)=50.435 | | E(DIHE)=11.798 E(IMPR)=7.401 E(VDW )=22.057 E(ELEC)=58.851 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-364.186 E(kin)=7202.170 temperature=502.746 | | Etotal =-7566.356 grad(E)=36.164 E(BOND)=2367.771 E(ANGL)=2043.206 | | E(DIHE)=1728.739 E(IMPR)=210.452 E(VDW )=490.917 E(ELEC)=-14464.229 | | E(HARM)=0.000 E(CDIH)=19.237 E(NCS )=0.000 E(NOE )=37.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=442.530 E(kin)=65.048 temperature=4.541 | | Etotal =448.736 grad(E)=0.717 E(BOND)=77.261 E(ANGL)=81.198 | | E(DIHE)=135.878 E(IMPR)=15.698 E(VDW )=95.214 E(ELEC)=332.123 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=6.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1155.784 E(kin)=7207.409 temperature=503.112 | | Etotal =-8363.192 grad(E)=34.838 E(BOND)=2254.755 E(ANGL)=2049.968 | | E(DIHE)=1610.377 E(IMPR)=233.096 E(VDW )=460.496 E(ELEC)=-15054.388 | | E(HARM)=0.000 E(CDIH)=15.683 E(NCS )=0.000 E(NOE )=66.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1028.052 E(kin)=7179.402 temperature=501.157 | | Etotal =-8207.453 grad(E)=35.363 E(BOND)=2286.161 E(ANGL)=2078.559 | | E(DIHE)=1631.889 E(IMPR)=232.747 E(VDW )=502.570 E(ELEC)=-15004.647 | | E(HARM)=0.000 E(CDIH)=20.262 E(NCS )=0.000 E(NOE )=45.004 | | 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)=66.695 E(kin)=58.732 temperature=4.100 | | Etotal =97.238 grad(E)=0.358 E(BOND)=33.419 E(ANGL)=38.880 | | E(DIHE)=12.196 E(IMPR)=4.167 E(VDW )=50.999 E(ELEC)=44.680 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=7.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-496.959 E(kin)=7197.616 temperature=502.428 | | Etotal =-7694.576 grad(E)=36.004 E(BOND)=2351.449 E(ANGL)=2050.277 | | E(DIHE)=1709.369 E(IMPR)=214.911 E(VDW )=493.247 E(ELEC)=-14572.312 | | E(HARM)=0.000 E(CDIH)=19.442 E(NCS )=0.000 E(NOE )=39.041 | | 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 250 steps ----------------------- | E(kin)+E(total)=477.567 E(kin)=64.481 temperature=4.501 | | Etotal =478.271 grad(E)=0.735 E(BOND)=77.874 E(ANGL)=76.006 | | E(DIHE)=127.675 E(IMPR)=16.738 E(VDW )=88.286 E(ELEC)=367.930 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=7.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1313.904 E(kin)=7200.332 temperature=502.618 | | Etotal =-8514.235 grad(E)=34.223 E(BOND)=2205.189 E(ANGL)=2026.659 | | E(DIHE)=1608.016 E(IMPR)=207.271 E(VDW )=630.442 E(ELEC)=-15253.434 | | E(HARM)=0.000 E(CDIH)=27.476 E(NCS )=0.000 E(NOE )=34.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1203.654 E(kin)=7180.860 temperature=501.259 | | Etotal =-8384.514 grad(E)=35.190 E(BOND)=2263.945 E(ANGL)=2034.146 | | E(DIHE)=1622.315 E(IMPR)=223.202 E(VDW )=523.245 E(ELEC)=-15107.182 | | E(HARM)=0.000 E(CDIH)=17.531 E(NCS )=0.000 E(NOE )=38.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.030 E(kin)=56.398 temperature=3.937 | | Etotal =74.821 grad(E)=0.371 E(BOND)=44.182 E(ANGL)=28.779 | | E(DIHE)=10.619 E(IMPR)=6.338 E(VDW )=44.449 E(ELEC)=76.644 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=11.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-614.742 E(kin)=7194.824 temperature=502.233 | | Etotal =-7809.565 grad(E)=35.868 E(BOND)=2336.865 E(ANGL)=2047.588 | | E(DIHE)=1694.860 E(IMPR)=216.293 E(VDW )=498.247 E(ELEC)=-14661.457 | | E(HARM)=0.000 E(CDIH)=19.124 E(NCS )=0.000 E(NOE )=38.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=509.638 E(kin)=63.513 temperature=4.434 | | Etotal =507.607 grad(E)=0.752 E(BOND)=80.265 E(ANGL)=70.627 | | E(DIHE)=121.059 E(IMPR)=15.802 E(VDW )=83.364 E(ELEC)=391.820 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=8.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1437.600 E(kin)=7201.401 temperature=502.692 | | Etotal =-8639.001 grad(E)=34.559 E(BOND)=2207.392 E(ANGL)=2070.563 | | E(DIHE)=1586.192 E(IMPR)=234.839 E(VDW )=484.142 E(ELEC)=-15280.812 | | E(HARM)=0.000 E(CDIH)=22.637 E(NCS )=0.000 E(NOE )=36.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1383.664 E(kin)=7179.032 temperature=501.131 | | Etotal =-8562.696 grad(E)=34.923 E(BOND)=2237.949 E(ANGL)=2044.088 | | E(DIHE)=1600.249 E(IMPR)=223.906 E(VDW )=528.161 E(ELEC)=-15261.530 | | E(HARM)=0.000 E(CDIH)=21.672 E(NCS )=0.000 E(NOE )=42.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.803 E(kin)=52.987 temperature=3.699 | | Etotal =72.842 grad(E)=0.377 E(BOND)=34.675 E(ANGL)=28.867 | | E(DIHE)=18.403 E(IMPR)=9.768 E(VDW )=41.798 E(ELEC)=24.065 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-724.588 E(kin)=7192.568 temperature=502.076 | | Etotal =-7917.156 grad(E)=35.733 E(BOND)=2322.734 E(ANGL)=2047.088 | | E(DIHE)=1681.344 E(IMPR)=217.381 E(VDW )=502.520 E(ELEC)=-14747.182 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=39.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=543.585 E(kin)=62.364 temperature=4.353 | | Etotal =539.507 grad(E)=0.784 E(BOND)=83.018 E(ANGL)=66.304 | | E(DIHE)=117.074 E(IMPR)=15.322 E(VDW )=79.473 E(ELEC)=419.245 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=7.948 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1440.689 E(kin)=7206.050 temperature=503.017 | | Etotal =-8646.739 grad(E)=35.000 E(BOND)=2199.764 E(ANGL)=2139.263 | | E(DIHE)=1579.471 E(IMPR)=221.713 E(VDW )=519.431 E(ELEC)=-15347.557 | | E(HARM)=0.000 E(CDIH)=15.910 E(NCS )=0.000 E(NOE )=25.266 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1522.923 E(kin)=7164.186 temperature=500.095 | | Etotal =-8687.109 grad(E)=34.857 E(BOND)=2227.724 E(ANGL)=2050.515 | | E(DIHE)=1575.323 E(IMPR)=222.519 E(VDW )=517.842 E(ELEC)=-15331.833 | | E(HARM)=0.000 E(CDIH)=20.153 E(NCS )=0.000 E(NOE )=30.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.672 E(kin)=57.795 temperature=4.034 | | Etotal =72.909 grad(E)=0.315 E(BOND)=35.902 E(ANGL)=49.536 | | E(DIHE)=15.006 E(IMPR)=3.999 E(VDW )=32.257 E(ELEC)=36.572 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=3.703 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-824.380 E(kin)=7189.020 temperature=501.828 | | Etotal =-8013.400 grad(E)=35.623 E(BOND)=2310.858 E(ANGL)=2047.517 | | E(DIHE)=1668.091 E(IMPR)=218.023 E(VDW )=504.436 E(ELEC)=-14820.263 | | E(HARM)=0.000 E(CDIH)=19.571 E(NCS )=0.000 E(NOE )=38.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=573.240 E(kin)=62.520 temperature=4.364 | | Etotal =565.853 grad(E)=0.796 E(BOND)=84.728 E(ANGL)=64.457 | | E(DIHE)=115.111 E(IMPR)=14.502 E(VDW )=75.380 E(ELEC)=437.435 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=8.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1530.960 E(kin)=7189.544 temperature=501.865 | | Etotal =-8720.505 grad(E)=35.125 E(BOND)=2243.649 E(ANGL)=2056.928 | | E(DIHE)=1563.564 E(IMPR)=217.581 E(VDW )=490.496 E(ELEC)=-15359.996 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=57.201 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1475.386 E(kin)=7174.756 temperature=500.832 | | Etotal =-8650.141 grad(E)=34.975 E(BOND)=2237.105 E(ANGL)=2051.511 | | E(DIHE)=1568.169 E(IMPR)=219.048 E(VDW )=514.957 E(ELEC)=-15296.266 | | E(HARM)=0.000 E(CDIH)=18.826 E(NCS )=0.000 E(NOE )=36.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.537 E(kin)=40.979 temperature=2.860 | | Etotal =48.995 grad(E)=0.273 E(BOND)=31.893 E(ANGL)=32.180 | | E(DIHE)=5.008 E(IMPR)=6.306 E(VDW )=26.500 E(ELEC)=54.371 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=8.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-896.714 E(kin)=7187.435 temperature=501.718 | | Etotal =-8084.149 grad(E)=35.551 E(BOND)=2302.663 E(ANGL)=2047.960 | | E(DIHE)=1656.989 E(IMPR)=218.137 E(VDW )=505.605 E(ELEC)=-14873.153 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=38.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=577.929 E(kin)=60.672 temperature=4.235 | | Etotal =570.020 grad(E)=0.783 E(BOND)=83.854 E(ANGL)=61.723 | | E(DIHE)=112.992 E(IMPR)=13.837 E(VDW )=71.693 E(ELEC)=439.084 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=8.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1568.901 E(kin)=7135.036 temperature=498.060 | | Etotal =-8703.937 grad(E)=35.146 E(BOND)=2211.142 E(ANGL)=2089.990 | | E(DIHE)=1574.687 E(IMPR)=233.544 E(VDW )=423.018 E(ELEC)=-15288.283 | | E(HARM)=0.000 E(CDIH)=18.890 E(NCS )=0.000 E(NOE )=33.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1560.018 E(kin)=7166.769 temperature=500.275 | | Etotal =-8726.787 grad(E)=34.803 E(BOND)=2229.192 E(ANGL)=2042.591 | | E(DIHE)=1573.224 E(IMPR)=220.766 E(VDW )=447.559 E(ELEC)=-15300.757 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=44.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.433 E(kin)=41.408 temperature=2.891 | | Etotal =44.482 grad(E)=0.321 E(BOND)=32.046 E(ANGL)=35.339 | | E(DIHE)=14.989 E(IMPR)=8.046 E(VDW )=24.476 E(ELEC)=24.000 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=6.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-963.044 E(kin)=7185.369 temperature=501.573 | | Etotal =-8148.413 grad(E)=35.477 E(BOND)=2295.316 E(ANGL)=2047.423 | | E(DIHE)=1648.613 E(IMPR)=218.400 E(VDW )=499.800 E(ELEC)=-14915.913 | | E(HARM)=0.000 E(CDIH)=19.114 E(NCS )=0.000 E(NOE )=38.834 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=583.295 E(kin)=59.354 temperature=4.143 | | Etotal =574.280 grad(E)=0.783 E(BOND)=83.168 E(ANGL)=59.634 | | E(DIHE)=110.201 E(IMPR)=13.394 E(VDW )=70.633 E(ELEC)=435.923 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=8.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1811.647 E(kin)=7195.431 temperature=502.276 | | Etotal =-9007.078 grad(E)=34.609 E(BOND)=2219.374 E(ANGL)=1984.810 | | E(DIHE)=1551.658 E(IMPR)=215.093 E(VDW )=458.664 E(ELEC)=-15489.062 | | E(HARM)=0.000 E(CDIH)=21.213 E(NCS )=0.000 E(NOE )=31.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1676.251 E(kin)=7193.540 temperature=502.144 | | Etotal =-8869.792 grad(E)=34.783 E(BOND)=2236.444 E(ANGL)=2014.024 | | E(DIHE)=1557.726 E(IMPR)=223.096 E(VDW )=472.692 E(ELEC)=-15421.999 | | E(HARM)=0.000 E(CDIH)=17.824 E(NCS )=0.000 E(NOE )=30.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.793 E(kin)=45.545 temperature=3.179 | | Etotal =74.714 grad(E)=0.289 E(BOND)=34.817 E(ANGL)=32.691 | | E(DIHE)=6.727 E(IMPR)=5.926 E(VDW )=34.093 E(ELEC)=57.331 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=3.446 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1027.881 E(kin)=7186.111 temperature=501.625 | | Etotal =-8213.993 grad(E)=35.413 E(BOND)=2289.964 E(ANGL)=2044.387 | | E(DIHE)=1640.350 E(IMPR)=218.827 E(VDW )=497.336 E(ELEC)=-14961.921 | | E(HARM)=0.000 E(CDIH)=18.997 E(NCS )=0.000 E(NOE )=38.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=592.946 E(kin)=58.282 temperature=4.068 | | Etotal =585.944 grad(E)=0.777 E(BOND)=81.760 E(ANGL)=58.500 | | E(DIHE)=108.292 E(IMPR)=12.966 E(VDW )=68.570 E(ELEC)=440.703 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=8.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1711.170 E(kin)=7176.066 temperature=500.924 | | Etotal =-8887.237 grad(E)=34.809 E(BOND)=2219.810 E(ANGL)=2048.707 | | E(DIHE)=1543.047 E(IMPR)=229.538 E(VDW )=487.529 E(ELEC)=-15453.387 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=25.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1744.523 E(kin)=7149.685 temperature=499.082 | | Etotal =-8894.208 grad(E)=34.724 E(BOND)=2226.423 E(ANGL)=2010.904 | | E(DIHE)=1551.558 E(IMPR)=229.753 E(VDW )=500.557 E(ELEC)=-15459.322 | | E(HARM)=0.000 E(CDIH)=18.379 E(NCS )=0.000 E(NOE )=27.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.171 E(kin)=38.722 temperature=2.703 | | Etotal =51.773 grad(E)=0.231 E(BOND)=29.452 E(ANGL)=24.816 | | E(DIHE)=11.130 E(IMPR)=7.631 E(VDW )=32.786 E(ELEC)=31.592 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1087.601 E(kin)=7183.076 temperature=501.413 | | Etotal =-8270.677 grad(E)=35.356 E(BOND)=2284.669 E(ANGL)=2041.597 | | E(DIHE)=1632.951 E(IMPR)=219.737 E(VDW )=497.604 E(ELEC)=-15003.371 | | E(HARM)=0.000 E(CDIH)=18.946 E(NCS )=0.000 E(NOE )=37.190 | | 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 600 steps ----------------------- | E(kin)+E(total)=601.411 E(kin)=57.793 temperature=4.034 | | Etotal =591.851 grad(E)=0.771 E(BOND)=80.674 E(ANGL)=57.219 | | E(DIHE)=106.595 E(IMPR)=12.964 E(VDW )=66.335 E(ELEC)=443.866 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=8.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1909.091 E(kin)=7099.442 temperature=495.575 | | Etotal =-9008.533 grad(E)=34.978 E(BOND)=2245.273 E(ANGL)=2021.559 | | E(DIHE)=1525.334 E(IMPR)=228.876 E(VDW )=540.954 E(ELEC)=-15615.902 | | E(HARM)=0.000 E(CDIH)=16.780 E(NCS )=0.000 E(NOE )=28.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1806.470 E(kin)=7186.125 temperature=501.626 | | Etotal =-8992.595 grad(E)=34.714 E(BOND)=2231.142 E(ANGL)=2013.481 | | E(DIHE)=1531.004 E(IMPR)=224.115 E(VDW )=515.269 E(ELEC)=-15557.802 | | E(HARM)=0.000 E(CDIH)=18.425 E(NCS )=0.000 E(NOE )=31.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.843 E(kin)=35.416 temperature=2.472 | | Etotal =74.061 grad(E)=0.238 E(BOND)=33.783 E(ANGL)=38.711 | | E(DIHE)=10.022 E(IMPR)=4.079 E(VDW )=20.021 E(ELEC)=54.135 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=6.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1142.899 E(kin)=7183.310 temperature=501.430 | | Etotal =-8326.209 grad(E)=35.307 E(BOND)=2280.551 E(ANGL)=2039.434 | | E(DIHE)=1625.109 E(IMPR)=220.074 E(VDW )=498.963 E(ELEC)=-15046.019 | | E(HARM)=0.000 E(CDIH)=18.906 E(NCS )=0.000 E(NOE )=36.773 | | 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 650 steps ----------------------- | E(kin)+E(total)=609.016 E(kin)=56.394 temperature=3.937 | | Etotal =600.641 grad(E)=0.763 E(BOND)=79.366 E(ANGL)=56.512 | | E(DIHE)=105.991 E(IMPR)=12.561 E(VDW )=64.147 E(ELEC)=451.568 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=8.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1740.387 E(kin)=7177.367 temperature=501.015 | | Etotal =-8917.755 grad(E)=34.452 E(BOND)=2208.560 E(ANGL)=2017.868 | | E(DIHE)=1504.511 E(IMPR)=251.079 E(VDW )=362.308 E(ELEC)=-15325.370 | | E(HARM)=0.000 E(CDIH)=25.613 E(NCS )=0.000 E(NOE )=37.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.845 E(kin)=7142.441 temperature=498.577 | | Etotal =-8971.287 grad(E)=34.609 E(BOND)=2215.500 E(ANGL)=1993.421 | | E(DIHE)=1515.117 E(IMPR)=233.325 E(VDW )=473.388 E(ELEC)=-15456.658 | | E(HARM)=0.000 E(CDIH)=21.224 E(NCS )=0.000 E(NOE )=33.398 | | 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)=54.276 E(kin)=42.825 temperature=2.989 | | Etotal =68.153 grad(E)=0.218 E(BOND)=28.628 E(ANGL)=31.069 | | E(DIHE)=9.706 E(IMPR)=12.298 E(VDW )=69.933 E(ELEC)=111.070 | | E(HARM)=0.000 E(CDIH)=6.682 E(NCS )=0.000 E(NOE )=5.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1191.895 E(kin)=7180.391 temperature=501.226 | | Etotal =-8372.286 grad(E)=35.257 E(BOND)=2275.905 E(ANGL)=2036.147 | | E(DIHE)=1617.252 E(IMPR)=221.020 E(VDW )=497.136 E(ELEC)=-15075.351 | | E(HARM)=0.000 E(CDIH)=19.071 E(NCS )=0.000 E(NOE )=36.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=613.046 E(kin)=56.523 temperature=3.946 | | Etotal =602.439 grad(E)=0.759 E(BOND)=78.665 E(ANGL)=56.346 | | E(DIHE)=106.023 E(IMPR)=12.999 E(VDW )=64.913 E(ELEC)=448.792 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=8.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1761.016 E(kin)=7119.978 temperature=497.009 | | Etotal =-8880.995 grad(E)=34.581 E(BOND)=2222.907 E(ANGL)=2045.318 | | E(DIHE)=1514.122 E(IMPR)=246.828 E(VDW )=369.758 E(ELEC)=-15335.108 | | E(HARM)=0.000 E(CDIH)=17.793 E(NCS )=0.000 E(NOE )=37.388 | | 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)=-1733.663 E(kin)=7163.517 temperature=500.048 | | Etotal =-8897.180 grad(E)=34.806 E(BOND)=2217.738 E(ANGL)=2029.733 | | E(DIHE)=1513.584 E(IMPR)=238.616 E(VDW )=398.744 E(ELEC)=-15346.417 | | E(HARM)=0.000 E(CDIH)=21.027 E(NCS )=0.000 E(NOE )=29.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.631 E(kin)=50.470 temperature=3.523 | | Etotal =61.267 grad(E)=0.362 E(BOND)=34.368 E(ANGL)=44.299 | | E(DIHE)=12.542 E(IMPR)=12.569 E(VDW )=49.922 E(ELEC)=25.878 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=4.999 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1228.013 E(kin)=7179.266 temperature=501.147 | | Etotal =-8407.279 grad(E)=35.227 E(BOND)=2272.027 E(ANGL)=2035.720 | | E(DIHE)=1610.341 E(IMPR)=222.193 E(VDW )=490.577 E(ELEC)=-15093.422 | | E(HARM)=0.000 E(CDIH)=19.202 E(NCS )=0.000 E(NOE )=36.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=607.555 E(kin)=56.297 temperature=3.930 | | Etotal =596.767 grad(E)=0.748 E(BOND)=77.878 E(ANGL)=55.647 | | E(DIHE)=105.691 E(IMPR)=13.693 E(VDW )=68.566 E(ELEC)=438.866 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=8.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1666.986 E(kin)=7166.290 temperature=500.242 | | Etotal =-8833.276 grad(E)=34.607 E(BOND)=2195.401 E(ANGL)=2060.157 | | E(DIHE)=1570.105 E(IMPR)=236.783 E(VDW )=369.251 E(ELEC)=-15315.035 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=33.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1737.197 E(kin)=7152.661 temperature=499.290 | | Etotal =-8889.858 grad(E)=34.833 E(BOND)=2224.299 E(ANGL)=2020.266 | | E(DIHE)=1542.639 E(IMPR)=238.338 E(VDW )=314.916 E(ELEC)=-15282.048 | | E(HARM)=0.000 E(CDIH)=18.790 E(NCS )=0.000 E(NOE )=32.943 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.812 E(kin)=48.181 temperature=3.363 | | Etotal =63.201 grad(E)=0.399 E(BOND)=28.343 E(ANGL)=27.944 | | E(DIHE)=15.486 E(IMPR)=3.996 E(VDW )=51.436 E(ELEC)=21.926 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1259.837 E(kin)=7177.603 temperature=501.031 | | Etotal =-8437.440 grad(E)=35.202 E(BOND)=2269.044 E(ANGL)=2034.754 | | E(DIHE)=1606.110 E(IMPR)=223.203 E(VDW )=479.598 E(ELEC)=-15105.211 | | E(HARM)=0.000 E(CDIH)=19.176 E(NCS )=0.000 E(NOE )=35.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=601.086 E(kin)=56.195 temperature=3.923 | | Etotal =589.718 grad(E)=0.737 E(BOND)=76.613 E(ANGL)=54.459 | | E(DIHE)=103.711 E(IMPR)=13.858 E(VDW )=79.880 E(ELEC)=427.411 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=8.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1739.235 E(kin)=7107.531 temperature=496.140 | | Etotal =-8846.767 grad(E)=35.501 E(BOND)=2233.640 E(ANGL)=2057.770 | | E(DIHE)=1524.437 E(IMPR)=230.630 E(VDW )=269.325 E(ELEC)=-15225.437 | | E(HARM)=0.000 E(CDIH)=30.724 E(NCS )=0.000 E(NOE )=32.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1706.408 E(kin)=7173.616 temperature=500.753 | | Etotal =-8880.024 grad(E)=34.901 E(BOND)=2235.815 E(ANGL)=2014.393 | | E(DIHE)=1544.521 E(IMPR)=225.985 E(VDW )=348.763 E(ELEC)=-15304.221 | | E(HARM)=0.000 E(CDIH)=19.333 E(NCS )=0.000 E(NOE )=35.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.555 E(kin)=48.083 temperature=3.356 | | Etotal =62.411 grad(E)=0.455 E(BOND)=31.888 E(ANGL)=35.429 | | E(DIHE)=12.831 E(IMPR)=6.573 E(VDW )=47.564 E(ELEC)=61.677 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=3.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1286.106 E(kin)=7177.369 temperature=501.015 | | Etotal =-8463.475 grad(E)=35.184 E(BOND)=2267.089 E(ANGL)=2033.556 | | E(DIHE)=1602.487 E(IMPR)=223.366 E(VDW )=471.902 E(ELEC)=-15116.918 | | E(HARM)=0.000 E(CDIH)=19.185 E(NCS )=0.000 E(NOE )=35.857 | | 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 850 steps ----------------------- | E(kin)+E(total)=592.607 E(kin)=55.758 temperature=3.892 | | Etotal =581.708 grad(E)=0.727 E(BOND)=75.135 E(ANGL)=53.742 | | E(DIHE)=101.701 E(IMPR)=13.554 E(VDW )=84.180 E(ELEC)=417.553 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=8.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1706.541 E(kin)=7176.570 temperature=500.959 | | Etotal =-8883.111 grad(E)=35.261 E(BOND)=2218.224 E(ANGL)=2048.702 | | E(DIHE)=1512.315 E(IMPR)=230.934 E(VDW )=335.519 E(ELEC)=-15272.502 | | E(HARM)=0.000 E(CDIH)=16.133 E(NCS )=0.000 E(NOE )=27.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1704.220 E(kin)=7160.988 temperature=499.871 | | Etotal =-8865.207 grad(E)=34.888 E(BOND)=2230.349 E(ANGL)=1997.558 | | E(DIHE)=1524.268 E(IMPR)=225.221 E(VDW )=324.978 E(ELEC)=-15224.893 | | E(HARM)=0.000 E(CDIH)=23.551 E(NCS )=0.000 E(NOE )=33.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.712 E(kin)=43.768 temperature=3.055 | | Etotal =48.774 grad(E)=0.392 E(BOND)=33.785 E(ANGL)=37.316 | | E(DIHE)=10.256 E(IMPR)=7.423 E(VDW )=22.290 E(ELEC)=39.448 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1309.334 E(kin)=7176.459 temperature=500.951 | | Etotal =-8485.793 grad(E)=35.168 E(BOND)=2265.048 E(ANGL)=2031.556 | | E(DIHE)=1598.141 E(IMPR)=223.469 E(VDW )=463.739 E(ELEC)=-15122.916 | | E(HARM)=0.000 E(CDIH)=19.428 E(NCS )=0.000 E(NOE )=35.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=583.845 E(kin)=55.288 temperature=3.859 | | Etotal =572.874 grad(E)=0.716 E(BOND)=73.931 E(ANGL)=53.601 | | E(DIHE)=100.475 E(IMPR)=13.295 E(VDW )=88.616 E(ELEC)=406.648 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=7.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1731.370 E(kin)=7153.071 temperature=499.319 | | Etotal =-8884.441 grad(E)=34.777 E(BOND)=2214.853 E(ANGL)=1996.856 | | E(DIHE)=1565.144 E(IMPR)=248.444 E(VDW )=315.530 E(ELEC)=-15275.012 | | E(HARM)=0.000 E(CDIH)=21.223 E(NCS )=0.000 E(NOE )=28.521 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1728.227 E(kin)=7164.219 temperature=500.097 | | Etotal =-8892.446 grad(E)=34.821 E(BOND)=2216.666 E(ANGL)=2017.215 | | E(DIHE)=1547.650 E(IMPR)=225.123 E(VDW )=308.220 E(ELEC)=-15266.187 | | E(HARM)=0.000 E(CDIH)=25.251 E(NCS )=0.000 E(NOE )=33.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.248 E(kin)=41.034 temperature=2.864 | | Etotal =43.982 grad(E)=0.343 E(BOND)=24.320 E(ANGL)=43.111 | | E(DIHE)=18.509 E(IMPR)=10.472 E(VDW )=29.068 E(ELEC)=41.255 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1331.381 E(kin)=7175.815 temperature=500.906 | | Etotal =-8507.196 grad(E)=35.150 E(BOND)=2262.502 E(ANGL)=2030.802 | | E(DIHE)=1595.484 E(IMPR)=223.556 E(VDW )=455.554 E(ELEC)=-15130.457 | | E(HARM)=0.000 E(CDIH)=19.734 E(NCS )=0.000 E(NOE )=35.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=575.933 E(kin)=54.699 temperature=3.818 | | Etotal =565.030 grad(E)=0.706 E(BOND)=72.980 E(ANGL)=53.197 | | E(DIHE)=98.535 E(IMPR)=13.167 E(VDW )=93.220 E(ELEC)=397.206 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=7.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1645.745 E(kin)=7197.595 temperature=502.427 | | Etotal =-8843.340 grad(E)=34.745 E(BOND)=2260.613 E(ANGL)=1988.589 | | E(DIHE)=1516.145 E(IMPR)=226.278 E(VDW )=235.679 E(ELEC)=-15121.667 | | E(HARM)=0.000 E(CDIH)=18.876 E(NCS )=0.000 E(NOE )=32.146 | | 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)=-1681.148 E(kin)=7152.843 temperature=499.303 | | Etotal =-8833.991 grad(E)=34.824 E(BOND)=2218.436 E(ANGL)=2007.762 | | E(DIHE)=1537.897 E(IMPR)=229.694 E(VDW )=279.256 E(ELEC)=-15155.646 | | E(HARM)=0.000 E(CDIH)=21.196 E(NCS )=0.000 E(NOE )=27.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.493 E(kin)=55.638 temperature=3.884 | | Etotal =60.548 grad(E)=0.497 E(BOND)=43.708 E(ANGL)=47.632 | | E(DIHE)=12.963 E(IMPR)=15.724 E(VDW )=21.877 E(ELEC)=45.270 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=5.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1348.870 E(kin)=7174.666 temperature=500.826 | | Etotal =-8523.536 grad(E)=35.133 E(BOND)=2260.299 E(ANGL)=2029.650 | | E(DIHE)=1592.604 E(IMPR)=223.863 E(VDW )=446.739 E(ELEC)=-15131.716 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=35.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=566.536 E(kin)=54.975 temperature=3.838 | | Etotal =555.475 grad(E)=0.700 E(BOND)=72.439 E(ANGL)=53.170 | | E(DIHE)=96.900 E(IMPR)=13.373 E(VDW )=98.771 E(ELEC)=387.320 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=7.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1683.561 E(kin)=7243.623 temperature=505.640 | | Etotal =-8927.184 grad(E)=34.101 E(BOND)=2186.597 E(ANGL)=1946.999 | | E(DIHE)=1507.533 E(IMPR)=232.925 E(VDW )=180.146 E(ELEC)=-15019.395 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=25.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1685.536 E(kin)=7166.419 temperature=500.251 | | Etotal =-8851.955 grad(E)=34.914 E(BOND)=2223.384 E(ANGL)=2018.390 | | E(DIHE)=1503.334 E(IMPR)=230.964 E(VDW )=255.234 E(ELEC)=-15135.524 | | E(HARM)=0.000 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=31.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.469 E(kin)=54.534 temperature=3.807 | | Etotal =56.555 grad(E)=0.448 E(BOND)=33.982 E(ANGL)=39.145 | | E(DIHE)=7.556 E(IMPR)=6.745 E(VDW )=36.666 E(ELEC)=43.042 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=3.198 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1364.901 E(kin)=7174.273 temperature=500.799 | | Etotal =-8539.175 grad(E)=35.123 E(BOND)=2258.541 E(ANGL)=2029.113 | | E(DIHE)=1588.353 E(IMPR)=224.201 E(VDW )=437.620 E(ELEC)=-15131.897 | | E(HARM)=0.000 E(CDIH)=19.851 E(NCS )=0.000 E(NOE )=35.043 | | E(COUP)=0.000 E(CARB)=0.000 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)=557.529 E(kin)=54.982 temperature=3.838 | | Etotal =546.721 grad(E)=0.692 E(BOND)=71.515 E(ANGL)=52.642 | | E(DIHE)=96.470 E(IMPR)=13.220 E(VDW )=104.969 E(ELEC)=378.103 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=7.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1786.548 E(kin)=7154.790 temperature=499.439 | | Etotal =-8941.338 grad(E)=34.725 E(BOND)=2244.533 E(ANGL)=2021.644 | | E(DIHE)=1532.058 E(IMPR)=223.491 E(VDW )=226.080 E(ELEC)=-15234.550 | | E(HARM)=0.000 E(CDIH)=17.152 E(NCS )=0.000 E(NOE )=28.254 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1741.222 E(kin)=7175.317 temperature=500.872 | | Etotal =-8916.539 grad(E)=34.858 E(BOND)=2212.273 E(ANGL)=2012.726 | | E(DIHE)=1516.807 E(IMPR)=229.941 E(VDW )=193.187 E(ELEC)=-15133.936 | | E(HARM)=0.000 E(CDIH)=19.395 E(NCS )=0.000 E(NOE )=33.069 | | 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)=42.357 E(kin)=52.996 temperature=3.699 | | Etotal =65.041 grad(E)=0.429 E(BOND)=33.110 E(ANGL)=43.686 | | E(DIHE)=11.807 E(IMPR)=4.684 E(VDW )=30.985 E(ELEC)=47.372 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1382.007 E(kin)=7174.321 temperature=500.802 | | Etotal =-8556.328 grad(E)=35.111 E(BOND)=2256.438 E(ANGL)=2028.369 | | E(DIHE)=1585.101 E(IMPR)=224.462 E(VDW )=426.509 E(ELEC)=-15131.990 | | E(HARM)=0.000 E(CDIH)=19.830 E(NCS )=0.000 E(NOE )=34.953 | | 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 1100 steps ----------------------- | E(kin)+E(total)=550.396 E(kin)=54.894 temperature=3.832 | | Etotal =540.081 grad(E)=0.684 E(BOND)=70.885 E(ANGL)=52.379 | | E(DIHE)=95.457 E(IMPR)=13.010 E(VDW )=114.689 E(ELEC)=369.548 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=7.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1795.824 E(kin)=7167.271 temperature=500.310 | | Etotal =-8963.095 grad(E)=34.554 E(BOND)=2162.035 E(ANGL)=2012.216 | | E(DIHE)=1516.367 E(IMPR)=248.033 E(VDW )=283.123 E(ELEC)=-15237.850 | | E(HARM)=0.000 E(CDIH)=24.620 E(NCS )=0.000 E(NOE )=28.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.111 E(kin)=7164.526 temperature=500.118 | | Etotal =-8994.637 grad(E)=34.690 E(BOND)=2205.473 E(ANGL)=1985.065 | | E(DIHE)=1529.130 E(IMPR)=237.957 E(VDW )=330.305 E(ELEC)=-15327.872 | | E(HARM)=0.000 E(CDIH)=21.134 E(NCS )=0.000 E(NOE )=24.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.937 E(kin)=36.856 temperature=2.573 | | Etotal =42.238 grad(E)=0.241 E(BOND)=34.815 E(ANGL)=39.614 | | E(DIHE)=8.857 E(IMPR)=10.271 E(VDW )=37.077 E(ELEC)=59.068 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=4.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1401.490 E(kin)=7173.895 temperature=500.772 | | Etotal =-8575.385 grad(E)=35.093 E(BOND)=2254.222 E(ANGL)=2026.486 | | E(DIHE)=1582.668 E(IMPR)=225.049 E(VDW )=422.327 E(ELEC)=-15140.507 | | E(HARM)=0.000 E(CDIH)=19.887 E(NCS )=0.000 E(NOE )=34.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=546.029 E(kin)=54.271 temperature=3.788 | | Etotal =535.792 grad(E)=0.677 E(BOND)=70.476 E(ANGL)=52.636 | | E(DIHE)=94.072 E(IMPR)=13.193 E(VDW )=114.133 E(ELEC)=363.834 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=7.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1779.271 E(kin)=7140.738 temperature=498.458 | | Etotal =-8920.009 grad(E)=34.680 E(BOND)=2185.960 E(ANGL)=2134.540 | | E(DIHE)=1495.025 E(IMPR)=238.229 E(VDW )=327.466 E(ELEC)=-15332.839 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=23.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.962 E(kin)=7161.184 temperature=499.885 | | Etotal =-8965.146 grad(E)=34.568 E(BOND)=2193.362 E(ANGL)=2019.478 | | E(DIHE)=1505.686 E(IMPR)=243.802 E(VDW )=268.999 E(ELEC)=-15238.891 | | E(HARM)=0.000 E(CDIH)=16.483 E(NCS )=0.000 E(NOE )=25.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.835 E(kin)=37.916 temperature=2.647 | | Etotal =40.439 grad(E)=0.239 E(BOND)=35.566 E(ANGL)=40.519 | | E(DIHE)=9.688 E(IMPR)=4.435 E(VDW )=46.356 E(ELEC)=38.496 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1418.259 E(kin)=7173.365 temperature=500.735 | | Etotal =-8591.625 grad(E)=35.071 E(BOND)=2251.686 E(ANGL)=2026.194 | | E(DIHE)=1579.460 E(IMPR)=225.830 E(VDW )=415.938 E(ELEC)=-15144.606 | | E(HARM)=0.000 E(CDIH)=19.745 E(NCS )=0.000 E(NOE )=34.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=540.559 E(kin)=53.749 temperature=3.752 | | Etotal =530.326 grad(E)=0.672 E(BOND)=70.431 E(ANGL)=52.206 | | E(DIHE)=93.388 E(IMPR)=13.479 E(VDW )=116.240 E(ELEC)=356.803 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=7.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1898.530 E(kin)=7162.185 temperature=499.955 | | Etotal =-9060.715 grad(E)=34.656 E(BOND)=2173.979 E(ANGL)=2010.693 | | E(DIHE)=1468.900 E(IMPR)=239.522 E(VDW )=334.205 E(ELEC)=-15336.557 | | E(HARM)=0.000 E(CDIH)=18.276 E(NCS )=0.000 E(NOE )=30.268 | | 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)=-1813.441 E(kin)=7178.303 temperature=501.080 | | Etotal =-8991.744 grad(E)=34.585 E(BOND)=2209.937 E(ANGL)=2030.494 | | E(DIHE)=1483.755 E(IMPR)=232.289 E(VDW )=320.644 E(ELEC)=-15318.883 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=33.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.773 E(kin)=45.828 temperature=3.199 | | Etotal =67.935 grad(E)=0.308 E(BOND)=33.980 E(ANGL)=35.314 | | E(DIHE)=14.308 E(IMPR)=8.670 E(VDW )=19.476 E(ELEC)=51.401 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=4.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1434.067 E(kin)=7173.563 temperature=500.749 | | Etotal =-8607.629 grad(E)=35.051 E(BOND)=2250.016 E(ANGL)=2026.366 | | E(DIHE)=1575.632 E(IMPR)=226.089 E(VDW )=412.126 E(ELEC)=-15151.577 | | E(HARM)=0.000 E(CDIH)=19.632 E(NCS )=0.000 E(NOE )=34.087 | | 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 1250 steps ----------------------- | E(kin)+E(total)=535.344 E(kin)=53.464 temperature=3.732 | | Etotal =525.669 grad(E)=0.669 E(BOND)=69.823 E(ANGL)=51.643 | | E(DIHE)=93.447 E(IMPR)=13.380 E(VDW )=115.478 E(ELEC)=351.408 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=7.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1980.568 E(kin)=7214.107 temperature=503.579 | | Etotal =-9194.674 grad(E)=34.514 E(BOND)=2169.493 E(ANGL)=1977.287 | | E(DIHE)=1470.180 E(IMPR)=218.060 E(VDW )=318.978 E(ELEC)=-15402.283 | | E(HARM)=0.000 E(CDIH)=23.906 E(NCS )=0.000 E(NOE )=29.704 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1926.753 E(kin)=7174.285 temperature=500.800 | | Etotal =-9101.038 grad(E)=34.517 E(BOND)=2197.912 E(ANGL)=1998.552 | | E(DIHE)=1483.970 E(IMPR)=229.118 E(VDW )=339.931 E(ELEC)=-15398.753 | | E(HARM)=0.000 E(CDIH)=18.840 E(NCS )=0.000 E(NOE )=29.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.146 E(kin)=39.069 temperature=2.727 | | Etotal =47.486 grad(E)=0.240 E(BOND)=35.693 E(ANGL)=31.130 | | E(DIHE)=12.593 E(IMPR)=5.676 E(VDW )=9.610 E(ELEC)=27.916 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=2.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1453.016 E(kin)=7173.591 temperature=500.751 | | Etotal =-8626.607 grad(E)=35.031 E(BOND)=2248.012 E(ANGL)=2025.296 | | E(DIHE)=1572.107 E(IMPR)=226.205 E(VDW )=409.349 E(ELEC)=-15161.084 | | E(HARM)=0.000 E(CDIH)=19.601 E(NCS )=0.000 E(NOE )=33.907 | | 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 1300 steps ----------------------- | E(kin)+E(total)=533.446 E(kin)=52.983 temperature=3.698 | | Etotal =524.204 grad(E)=0.665 E(BOND)=69.549 E(ANGL)=51.287 | | E(DIHE)=93.345 E(IMPR)=13.180 E(VDW )=114.099 E(ELEC)=347.890 | | E(HARM)=0.000 E(CDIH)=5.627 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 | ------------------------------------------------------------------------------- NBONDS: found 571091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1923.685 E(kin)=7069.677 temperature=493.497 | | Etotal =-8993.362 grad(E)=34.697 E(BOND)=2215.285 E(ANGL)=2034.972 | | E(DIHE)=1463.112 E(IMPR)=223.769 E(VDW )=322.651 E(ELEC)=-15312.441 | | E(HARM)=0.000 E(CDIH)=20.489 E(NCS )=0.000 E(NOE )=38.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1968.783 E(kin)=7151.975 temperature=499.242 | | Etotal =-9120.758 grad(E)=34.454 E(BOND)=2177.196 E(ANGL)=1991.019 | | E(DIHE)=1466.902 E(IMPR)=217.053 E(VDW )=272.256 E(ELEC)=-15296.264 | | E(HARM)=0.000 E(CDIH)=17.864 E(NCS )=0.000 E(NOE )=33.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.403 E(kin)=42.838 temperature=2.990 | | Etotal =54.363 grad(E)=0.260 E(BOND)=28.244 E(ANGL)=29.779 | | E(DIHE)=4.048 E(IMPR)=3.522 E(VDW )=30.637 E(ELEC)=57.806 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=4.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1472.119 E(kin)=7172.790 temperature=500.695 | | Etotal =-8644.909 grad(E)=35.009 E(BOND)=2245.389 E(ANGL)=2024.027 | | E(DIHE)=1568.210 E(IMPR)=225.866 E(VDW )=404.272 E(ELEC)=-15166.091 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=532.493 E(kin)=52.800 temperature=3.686 | | Etotal =522.907 grad(E)=0.664 E(BOND)=69.759 E(ANGL)=51.065 | | E(DIHE)=93.733 E(IMPR)=13.066 E(VDW )=115.072 E(ELEC)=342.521 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=7.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1937.355 E(kin)=7099.365 temperature=495.570 | | Etotal =-9036.720 grad(E)=35.092 E(BOND)=2228.325 E(ANGL)=1995.014 | | E(DIHE)=1463.701 E(IMPR)=241.704 E(VDW )=271.381 E(ELEC)=-15280.352 | | E(HARM)=0.000 E(CDIH)=12.793 E(NCS )=0.000 E(NOE )=30.715 | | 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)=-1929.612 E(kin)=7166.692 temperature=500.270 | | Etotal =-9096.303 grad(E)=34.515 E(BOND)=2181.724 E(ANGL)=2017.208 | | E(DIHE)=1466.980 E(IMPR)=229.709 E(VDW )=271.152 E(ELEC)=-15310.786 | | E(HARM)=0.000 E(CDIH)=15.648 E(NCS )=0.000 E(NOE )=32.062 | | 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)=40.308 E(kin)=42.561 temperature=2.971 | | Etotal =56.018 grad(E)=0.295 E(BOND)=26.887 E(ANGL)=43.841 | | E(DIHE)=5.763 E(IMPR)=8.198 E(VDW )=17.997 E(ELEC)=19.990 | | E(HARM)=0.000 E(CDIH)=3.504 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 1400 steps ----------------------------- | E(kin)+E(total)=-1488.458 E(kin)=7172.572 temperature=500.680 | | Etotal =-8661.030 grad(E)=34.992 E(BOND)=2243.115 E(ANGL)=2023.783 | | E(DIHE)=1564.595 E(IMPR)=226.003 E(VDW )=399.518 E(ELEC)=-15171.258 | | E(HARM)=0.000 E(CDIH)=19.398 E(NCS )=0.000 E(NOE )=33.816 | | 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 1400 steps ----------------------- | E(kin)+E(total)=529.801 E(kin)=52.481 temperature=3.663 | | Etotal =520.380 grad(E)=0.661 E(BOND)=69.699 E(ANGL)=50.841 | | E(DIHE)=93.948 E(IMPR)=12.943 E(VDW )=115.717 E(ELEC)=337.440 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=7.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1933.880 E(kin)=7168.916 temperature=500.425 | | Etotal =-9102.796 grad(E)=34.269 E(BOND)=2169.864 E(ANGL)=1997.099 | | E(DIHE)=1464.332 E(IMPR)=218.017 E(VDW )=357.007 E(ELEC)=-15358.493 | | E(HARM)=0.000 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=35.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1931.104 E(kin)=7162.525 temperature=499.979 | | Etotal =-9093.629 grad(E)=34.538 E(BOND)=2188.091 E(ANGL)=1981.876 | | E(DIHE)=1461.101 E(IMPR)=228.883 E(VDW )=286.464 E(ELEC)=-15286.147 | | E(HARM)=0.000 E(CDIH)=17.633 E(NCS )=0.000 E(NOE )=28.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.581 E(kin)=48.884 temperature=3.412 | | Etotal =50.699 grad(E)=0.402 E(BOND)=27.073 E(ANGL)=43.573 | | E(DIHE)=6.407 E(IMPR)=8.363 E(VDW )=36.383 E(ELEC)=34.279 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=7.536 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1503.721 E(kin)=7172.226 temperature=500.656 | | Etotal =-8675.947 grad(E)=34.976 E(BOND)=2241.218 E(ANGL)=2022.338 | | E(DIHE)=1561.026 E(IMPR)=226.103 E(VDW )=395.619 E(ELEC)=-15175.220 | | E(HARM)=0.000 E(CDIH)=19.337 E(NCS )=0.000 E(NOE )=33.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=526.821 E(kin)=52.393 temperature=3.657 | | Etotal =517.471 grad(E)=0.659 E(BOND)=69.401 E(ANGL)=51.182 | | E(DIHE)=94.233 E(IMPR)=12.824 E(VDW )=115.758 E(ELEC)=332.294 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=7.635 | | 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 571709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2025.384 E(kin)=7099.247 temperature=495.562 | | Etotal =-9124.631 grad(E)=34.871 E(BOND)=2252.469 E(ANGL)=1937.751 | | E(DIHE)=1447.018 E(IMPR)=245.817 E(VDW )=365.320 E(ELEC)=-15427.993 | | E(HARM)=0.000 E(CDIH)=25.733 E(NCS )=0.000 E(NOE )=29.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1984.306 E(kin)=7173.339 temperature=500.734 | | Etotal =-9157.645 grad(E)=34.569 E(BOND)=2189.900 E(ANGL)=1975.417 | | E(DIHE)=1444.387 E(IMPR)=227.345 E(VDW )=346.407 E(ELEC)=-15386.976 | | E(HARM)=0.000 E(CDIH)=17.200 E(NCS )=0.000 E(NOE )=28.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.022 E(kin)=48.615 temperature=3.394 | | Etotal =76.585 grad(E)=0.361 E(BOND)=39.905 E(ANGL)=36.407 | | E(DIHE)=8.320 E(IMPR)=8.514 E(VDW )=24.499 E(ELEC)=26.092 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=6.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1519.741 E(kin)=7172.263 temperature=500.658 | | Etotal =-8692.004 grad(E)=34.963 E(BOND)=2239.507 E(ANGL)=2020.774 | | E(DIHE)=1557.138 E(IMPR)=226.144 E(VDW )=393.979 E(ELEC)=-15182.278 | | E(HARM)=0.000 E(CDIH)=19.266 E(NCS )=0.000 E(NOE )=33.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=525.227 E(kin)=52.272 temperature=3.649 | | Etotal =516.259 grad(E)=0.655 E(BOND)=69.238 E(ANGL)=51.453 | | E(DIHE)=94.998 E(IMPR)=12.705 E(VDW )=114.242 E(ELEC)=328.947 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=7.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1880.506 E(kin)=7150.686 temperature=499.152 | | Etotal =-9031.192 grad(E)=35.110 E(BOND)=2229.481 E(ANGL)=2019.309 | | E(DIHE)=1452.834 E(IMPR)=226.428 E(VDW )=302.810 E(ELEC)=-15305.373 | | E(HARM)=0.000 E(CDIH)=14.626 E(NCS )=0.000 E(NOE )=28.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1947.782 E(kin)=7146.874 temperature=498.886 | | Etotal =-9094.655 grad(E)=34.574 E(BOND)=2180.689 E(ANGL)=1974.829 | | E(DIHE)=1450.312 E(IMPR)=236.322 E(VDW )=317.231 E(ELEC)=-15302.606 | | E(HARM)=0.000 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=32.287 | | 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)=50.109 E(kin)=35.431 temperature=2.473 | | Etotal =59.132 grad(E)=0.279 E(BOND)=35.549 E(ANGL)=40.528 | | E(DIHE)=6.516 E(IMPR)=8.719 E(VDW )=39.141 E(ELEC)=81.532 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=9.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1533.549 E(kin)=7171.444 temperature=500.601 | | Etotal =-8704.992 grad(E)=34.950 E(BOND)=2237.610 E(ANGL)=2019.292 | | E(DIHE)=1553.692 E(IMPR)=226.472 E(VDW )=391.503 E(ELEC)=-15186.160 | | E(HARM)=0.000 E(CDIH)=19.170 E(NCS )=0.000 E(NOE )=33.429 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=522.269 E(kin)=52.008 temperature=3.630 | | Etotal =512.932 grad(E)=0.650 E(BOND)=69.196 E(ANGL)=51.777 | | E(DIHE)=95.347 E(IMPR)=12.724 E(VDW )=113.418 E(ELEC)=324.626 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=7.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1770.136 E(kin)=7098.671 temperature=495.521 | | Etotal =-8868.807 grad(E)=35.090 E(BOND)=2191.914 E(ANGL)=2020.829 | | E(DIHE)=1452.918 E(IMPR)=223.841 E(VDW )=272.512 E(ELEC)=-15072.931 | | E(HARM)=0.000 E(CDIH)=16.877 E(NCS )=0.000 E(NOE )=25.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1864.789 E(kin)=7148.262 temperature=498.983 | | Etotal =-9013.051 grad(E)=34.724 E(BOND)=2193.442 E(ANGL)=1969.499 | | E(DIHE)=1459.457 E(IMPR)=218.955 E(VDW )=253.450 E(ELEC)=-15145.230 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=24.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.021 E(kin)=52.148 temperature=3.640 | | Etotal =86.301 grad(E)=0.349 E(BOND)=38.165 E(ANGL)=32.015 | | E(DIHE)=15.757 E(IMPR)=3.178 E(VDW )=19.892 E(ELEC)=54.668 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=3.120 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1543.900 E(kin)=7170.719 temperature=500.551 | | Etotal =-8714.619 grad(E)=34.943 E(BOND)=2236.230 E(ANGL)=2017.736 | | E(DIHE)=1550.747 E(IMPR)=226.238 E(VDW )=387.189 E(ELEC)=-15184.881 | | E(HARM)=0.000 E(CDIH)=18.981 E(NCS )=0.000 E(NOE )=33.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=517.385 E(kin)=52.168 temperature=3.642 | | Etotal =507.921 grad(E)=0.644 E(BOND)=68.869 E(ANGL)=52.002 | | E(DIHE)=95.308 E(IMPR)=12.605 E(VDW )=114.241 E(ELEC)=319.739 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=7.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1727.476 E(kin)=7197.164 temperature=502.397 | | Etotal =-8924.640 grad(E)=34.862 E(BOND)=2171.123 E(ANGL)=1972.436 | | E(DIHE)=1510.568 E(IMPR)=229.022 E(VDW )=189.451 E(ELEC)=-15035.013 | | E(HARM)=0.000 E(CDIH)=17.568 E(NCS )=0.000 E(NOE )=20.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1742.631 E(kin)=7159.695 temperature=499.781 | | Etotal =-8902.326 grad(E)=34.835 E(BOND)=2206.390 E(ANGL)=1983.826 | | E(DIHE)=1476.441 E(IMPR)=226.961 E(VDW )=211.810 E(ELEC)=-15049.806 | | E(HARM)=0.000 E(CDIH)=14.442 E(NCS )=0.000 E(NOE )=27.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.329 E(kin)=32.942 temperature=2.300 | | Etotal =34.564 grad(E)=0.280 E(BOND)=30.599 E(ANGL)=28.493 | | E(DIHE)=12.677 E(IMPR)=4.020 E(VDW )=40.261 E(ELEC)=40.774 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=6.571 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1549.922 E(kin)=7170.385 temperature=500.527 | | Etotal =-8720.307 grad(E)=34.940 E(BOND)=2235.326 E(ANGL)=2016.708 | | E(DIHE)=1548.496 E(IMPR)=226.259 E(VDW )=381.874 E(ELEC)=-15180.788 | | E(HARM)=0.000 E(CDIH)=18.843 E(NCS )=0.000 E(NOE )=32.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=510.628 E(kin)=51.726 temperature=3.611 | | Etotal =501.236 grad(E)=0.636 E(BOND)=68.219 E(ANGL)=51.775 | | E(DIHE)=94.739 E(IMPR)=12.432 E(VDW )=116.655 E(ELEC)=315.787 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=7.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1824.347 E(kin)=7208.231 temperature=503.169 | | Etotal =-9032.578 grad(E)=34.442 E(BOND)=2218.594 E(ANGL)=1944.800 | | E(DIHE)=1474.133 E(IMPR)=240.712 E(VDW )=184.944 E(ELEC)=-15144.492 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=33.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1768.590 E(kin)=7174.153 temperature=500.790 | | Etotal =-8942.744 grad(E)=34.836 E(BOND)=2205.664 E(ANGL)=1971.233 | | E(DIHE)=1474.741 E(IMPR)=235.392 E(VDW )=172.995 E(ELEC)=-15052.281 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=36.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.596 E(kin)=59.448 temperature=4.150 | | Etotal =72.277 grad(E)=0.489 E(BOND)=29.374 E(ANGL)=32.903 | | E(DIHE)=9.621 E(IMPR)=7.484 E(VDW )=33.204 E(ELEC)=57.318 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1556.353 E(kin)=7170.496 temperature=500.535 | | Etotal =-8726.850 grad(E)=34.937 E(BOND)=2234.453 E(ANGL)=2015.371 | | E(DIHE)=1546.326 E(IMPR)=226.528 E(VDW )=375.731 E(ELEC)=-15177.008 | | E(HARM)=0.000 E(CDIH)=18.673 E(NCS )=0.000 E(NOE )=33.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=504.461 E(kin)=51.973 temperature=3.628 | | Etotal =495.393 grad(E)=0.633 E(BOND)=67.583 E(ANGL)=51.891 | | E(DIHE)=94.178 E(IMPR)=12.412 E(VDW )=120.358 E(ELEC)=312.020 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=7.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1802.319 E(kin)=7162.329 temperature=499.965 | | Etotal =-8964.649 grad(E)=34.558 E(BOND)=2236.816 E(ANGL)=1971.484 | | E(DIHE)=1482.907 E(IMPR)=229.028 E(VDW )=191.742 E(ELEC)=-15108.206 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=22.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.532 E(kin)=7158.676 temperature=499.710 | | Etotal =-9012.208 grad(E)=34.755 E(BOND)=2193.138 E(ANGL)=2000.366 | | E(DIHE)=1471.748 E(IMPR)=226.862 E(VDW )=162.245 E(ELEC)=-15114.815 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.984 E(kin)=47.214 temperature=3.296 | | Etotal =58.688 grad(E)=0.411 E(BOND)=45.432 E(ANGL)=32.097 | | E(DIHE)=6.982 E(IMPR)=12.023 E(VDW )=22.645 E(ELEC)=41.119 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=3.764 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1564.844 E(kin)=7170.158 temperature=500.512 | | Etotal =-8735.003 grad(E)=34.931 E(BOND)=2233.273 E(ANGL)=2014.942 | | E(DIHE)=1544.195 E(IMPR)=226.538 E(VDW )=369.631 E(ELEC)=-15175.231 | | E(HARM)=0.000 E(CDIH)=18.598 E(NCS )=0.000 E(NOE )=33.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=499.684 E(kin)=51.880 temperature=3.622 | | Etotal =490.674 grad(E)=0.628 E(BOND)=67.404 E(ANGL)=51.492 | | E(DIHE)=93.658 E(IMPR)=12.401 E(VDW )=123.902 E(ELEC)=307.784 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=7.678 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1812.252 E(kin)=7140.092 temperature=498.413 | | Etotal =-8952.344 grad(E)=35.029 E(BOND)=2196.902 E(ANGL)=1927.911 | | E(DIHE)=1490.132 E(IMPR)=237.757 E(VDW )=226.058 E(ELEC)=-15070.590 | | E(HARM)=0.000 E(CDIH)=15.700 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.558 E(kin)=7165.088 temperature=500.158 | | Etotal =-8920.646 grad(E)=34.937 E(BOND)=2202.197 E(ANGL)=1985.665 | | E(DIHE)=1489.984 E(IMPR)=224.753 E(VDW )=223.955 E(ELEC)=-15098.455 | | E(HARM)=0.000 E(CDIH)=17.996 E(NCS )=0.000 E(NOE )=33.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.681 E(kin)=53.994 temperature=3.769 | | Etotal =61.407 grad(E)=0.379 E(BOND)=40.157 E(ANGL)=37.143 | | E(DIHE)=9.736 E(IMPR)=5.985 E(VDW )=23.101 E(ELEC)=32.993 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1570.142 E(kin)=7170.018 temperature=500.502 | | Etotal =-8740.159 grad(E)=34.932 E(BOND)=2232.410 E(ANGL)=2014.129 | | E(DIHE)=1542.690 E(IMPR)=226.488 E(VDW )=365.585 E(ELEC)=-15173.099 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=33.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=493.716 E(kin)=51.947 temperature=3.626 | | Etotal =484.880 grad(E)=0.622 E(BOND)=66.992 E(ANGL)=51.374 | | E(DIHE)=92.791 E(IMPR)=12.271 E(VDW )=124.553 E(ELEC)=303.791 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=7.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1855.176 E(kin)=7136.380 temperature=498.154 | | Etotal =-8991.555 grad(E)=35.259 E(BOND)=2227.334 E(ANGL)=1994.259 | | E(DIHE)=1473.204 E(IMPR)=233.198 E(VDW )=164.691 E(ELEC)=-15138.315 | | E(HARM)=0.000 E(CDIH)=15.418 E(NCS )=0.000 E(NOE )=38.656 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1798.502 E(kin)=7168.986 temperature=500.430 | | Etotal =-8967.488 grad(E)=35.004 E(BOND)=2217.902 E(ANGL)=1978.623 | | E(DIHE)=1480.067 E(IMPR)=238.708 E(VDW )=223.256 E(ELEC)=-15152.481 | | E(HARM)=0.000 E(CDIH)=18.438 E(NCS )=0.000 E(NOE )=27.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.141 E(kin)=48.570 temperature=3.390 | | Etotal =55.850 grad(E)=0.261 E(BOND)=31.725 E(ANGL)=44.738 | | E(DIHE)=7.144 E(IMPR)=8.834 E(VDW )=37.861 E(ELEC)=49.120 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1576.314 E(kin)=7169.990 temperature=500.500 | | Etotal =-8746.303 grad(E)=34.934 E(BOND)=2232.017 E(ANGL)=2013.169 | | E(DIHE)=1540.997 E(IMPR)=226.818 E(VDW )=361.738 E(ELEC)=-15172.541 | | E(HARM)=0.000 E(CDIH)=18.577 E(NCS )=0.000 E(NOE )=32.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=488.424 E(kin)=51.859 temperature=3.620 | | Etotal =479.789 grad(E)=0.616 E(BOND)=66.328 E(ANGL)=51.528 | | E(DIHE)=92.098 E(IMPR)=12.351 E(VDW )=125.162 E(ELEC)=299.785 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1762.225 E(kin)=7229.609 temperature=504.661 | | Etotal =-8991.833 grad(E)=35.095 E(BOND)=2196.945 E(ANGL)=2030.715 | | E(DIHE)=1479.440 E(IMPR)=232.126 E(VDW )=193.010 E(ELEC)=-15158.505 | | E(HARM)=0.000 E(CDIH)=10.495 E(NCS )=0.000 E(NOE )=23.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1769.942 E(kin)=7152.718 temperature=499.294 | | Etotal =-8922.660 grad(E)=35.065 E(BOND)=2220.884 E(ANGL)=1980.637 | | E(DIHE)=1471.075 E(IMPR)=239.721 E(VDW )=179.865 E(ELEC)=-15059.437 | | E(HARM)=0.000 E(CDIH)=17.162 E(NCS )=0.000 E(NOE )=27.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.375 E(kin)=43.358 temperature=3.027 | | Etotal =42.518 grad(E)=0.221 E(BOND)=34.976 E(ANGL)=46.255 | | E(DIHE)=5.385 E(IMPR)=4.889 E(VDW )=19.520 E(ELEC)=65.184 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=7.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1581.409 E(kin)=7169.535 temperature=500.468 | | Etotal =-8750.944 grad(E)=34.937 E(BOND)=2231.724 E(ANGL)=2012.313 | | E(DIHE)=1539.157 E(IMPR)=227.158 E(VDW )=356.952 E(ELEC)=-15169.565 | | E(HARM)=0.000 E(CDIH)=18.540 E(NCS )=0.000 E(NOE )=32.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=482.985 E(kin)=51.727 temperature=3.611 | | Etotal =474.325 grad(E)=0.609 E(BOND)=65.719 E(ANGL)=51.659 | | E(DIHE)=91.569 E(IMPR)=12.387 E(VDW )=126.928 E(ELEC)=296.556 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1605.959 E(kin)=7128.006 temperature=497.569 | | Etotal =-8733.965 grad(E)=35.784 E(BOND)=2254.831 E(ANGL)=2029.968 | | E(DIHE)=1466.324 E(IMPR)=239.170 E(VDW )=194.700 E(ELEC)=-14961.171 | | E(HARM)=0.000 E(CDIH)=21.601 E(NCS )=0.000 E(NOE )=20.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1704.811 E(kin)=7142.502 temperature=498.581 | | Etotal =-8847.314 grad(E)=35.164 E(BOND)=2233.745 E(ANGL)=1980.689 | | E(DIHE)=1481.553 E(IMPR)=237.052 E(VDW )=190.516 E(ELEC)=-15007.066 | | E(HARM)=0.000 E(CDIH)=12.445 E(NCS )=0.000 E(NOE )=23.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.747 E(kin)=46.448 temperature=3.242 | | Etotal =88.863 grad(E)=0.278 E(BOND)=31.944 E(ANGL)=30.035 | | E(DIHE)=13.271 E(IMPR)=4.637 E(VDW )=28.021 E(ELEC)=50.022 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=3.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1584.573 E(kin)=7168.842 temperature=500.420 | | Etotal =-8753.415 grad(E)=34.943 E(BOND)=2231.776 E(ANGL)=2011.502 | | E(DIHE)=1537.680 E(IMPR)=227.412 E(VDW )=352.684 E(ELEC)=-15165.398 | | E(HARM)=0.000 E(CDIH)=18.383 E(NCS )=0.000 E(NOE )=32.545 | | 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 1950 steps ----------------------- | E(kin)+E(total)=477.305 E(kin)=51.775 temperature=3.614 | | Etotal =468.668 grad(E)=0.604 E(BOND)=65.073 E(ANGL)=51.463 | | E(DIHE)=90.869 E(IMPR)=12.349 E(VDW )=128.101 E(ELEC)=293.963 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1718.771 E(kin)=7134.613 temperature=498.030 | | Etotal =-8853.384 grad(E)=35.333 E(BOND)=2218.311 E(ANGL)=1970.776 | | E(DIHE)=1472.321 E(IMPR)=224.623 E(VDW )=262.592 E(ELEC)=-15051.182 | | E(HARM)=0.000 E(CDIH)=16.596 E(NCS )=0.000 E(NOE )=32.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1679.440 E(kin)=7176.421 temperature=500.949 | | Etotal =-8855.862 grad(E)=35.247 E(BOND)=2242.200 E(ANGL)=1972.350 | | E(DIHE)=1452.213 E(IMPR)=245.434 E(VDW )=161.795 E(ELEC)=-14973.948 | | E(HARM)=0.000 E(CDIH)=16.162 E(NCS )=0.000 E(NOE )=27.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.058 E(kin)=34.854 temperature=2.433 | | Etotal =52.056 grad(E)=0.230 E(BOND)=28.835 E(ANGL)=40.960 | | E(DIHE)=10.949 E(IMPR)=8.601 E(VDW )=54.368 E(ELEC)=68.668 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1586.945 E(kin)=7169.031 temperature=500.433 | | Etotal =-8755.977 grad(E)=34.950 E(BOND)=2232.037 E(ANGL)=2010.523 | | E(DIHE)=1535.543 E(IMPR)=227.862 E(VDW )=347.912 E(ELEC)=-15160.612 | | E(HARM)=0.000 E(CDIH)=18.328 E(NCS )=0.000 E(NOE )=32.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=471.590 E(kin)=51.434 temperature=3.590 | | Etotal =463.122 grad(E)=0.599 E(BOND)=64.437 E(ANGL)=51.590 | | E(DIHE)=90.730 E(IMPR)=12.588 E(VDW )=130.237 E(ELEC)=292.002 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=7.648 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4806 SELRPN: 0 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.01181 -0.01584 0.00080 ang. mom. [amu A/ps] : -84027.35468 -70510.57580 29599.31121 kin. ener. [Kcal/mol] : 0.11232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 12526 exclusions, 4287 interactions(1-4) and 8239 GB exclusions NBONDS: found 564258 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)=-468.499 E(kin)=7303.759 temperature=509.838 | | Etotal =-7772.258 grad(E)=34.773 E(BOND)=2173.183 E(ANGL)=2025.633 | | E(DIHE)=2453.868 E(IMPR)=314.473 E(VDW )=262.592 E(ELEC)=-15051.182 | | E(HARM)=0.000 E(CDIH)=16.596 E(NCS )=0.000 E(NOE )=32.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-648.505 E(kin)=7237.611 temperature=505.220 | | Etotal =-7886.117 grad(E)=35.049 E(BOND)=2227.873 E(ANGL)=2047.749 | | E(DIHE)=2316.668 E(IMPR)=295.806 E(VDW )=205.625 E(ELEC)=-15014.584 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=24.412 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-586.053 E(kin)=7184.703 temperature=501.527 | | Etotal =-7770.757 grad(E)=35.789 E(BOND)=2261.939 E(ANGL)=2053.355 | | E(DIHE)=2341.599 E(IMPR)=304.985 E(VDW )=195.081 E(ELEC)=-14977.453 | | E(HARM)=0.000 E(CDIH)=15.905 E(NCS )=0.000 E(NOE )=33.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.584 E(kin)=55.567 temperature=3.879 | | Etotal =87.749 grad(E)=0.530 E(BOND)=36.025 E(ANGL)=45.481 | | E(DIHE)=40.247 E(IMPR)=8.306 E(VDW )=53.475 E(ELEC)=45.206 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=6.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-736.015 E(kin)=7202.108 temperature=502.742 | | Etotal =-7938.124 grad(E)=35.652 E(BOND)=2205.382 E(ANGL)=2084.383 | | E(DIHE)=2313.968 E(IMPR)=289.827 E(VDW )=307.829 E(ELEC)=-15189.059 | | E(HARM)=0.000 E(CDIH)=15.917 E(NCS )=0.000 E(NOE )=33.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-715.960 E(kin)=7174.542 temperature=500.818 | | Etotal =-7890.502 grad(E)=35.572 E(BOND)=2247.686 E(ANGL)=2061.040 | | E(DIHE)=2325.015 E(IMPR)=288.523 E(VDW )=229.327 E(ELEC)=-15089.192 | | E(HARM)=0.000 E(CDIH)=13.094 E(NCS )=0.000 E(NOE )=34.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.391 E(kin)=56.837 temperature=3.968 | | Etotal =70.654 grad(E)=0.392 E(BOND)=36.353 E(ANGL)=50.011 | | E(DIHE)=13.103 E(IMPR)=7.439 E(VDW )=44.139 E(ELEC)=66.101 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=5.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-651.007 E(kin)=7179.622 temperature=501.172 | | Etotal =-7830.629 grad(E)=35.681 E(BOND)=2254.813 E(ANGL)=2057.198 | | E(DIHE)=2333.307 E(IMPR)=296.754 E(VDW )=212.204 E(ELEC)=-15033.323 | | E(HARM)=0.000 E(CDIH)=14.500 E(NCS )=0.000 E(NOE )=33.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=91.629 E(kin)=56.435 temperature=3.939 | | Etotal =99.652 grad(E)=0.479 E(BOND)=36.884 E(ANGL)=47.953 | | E(DIHE)=31.056 E(IMPR)=11.398 E(VDW )=51.934 E(ELEC)=79.548 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=5.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-763.675 E(kin)=7068.782 temperature=493.435 | | Etotal =-7832.457 grad(E)=35.998 E(BOND)=2289.680 E(ANGL)=2060.668 | | E(DIHE)=2319.621 E(IMPR)=269.074 E(VDW )=245.600 E(ELEC)=-15067.805 | | E(HARM)=0.000 E(CDIH)=16.862 E(NCS )=0.000 E(NOE )=33.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-804.629 E(kin)=7164.412 temperature=500.110 | | Etotal =-7969.040 grad(E)=35.460 E(BOND)=2241.580 E(ANGL)=2043.266 | | E(DIHE)=2303.939 E(IMPR)=272.816 E(VDW )=263.936 E(ELEC)=-15141.729 | | E(HARM)=0.000 E(CDIH)=18.332 E(NCS )=0.000 E(NOE )=28.819 | | 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)=31.828 E(kin)=45.815 temperature=3.198 | | Etotal =53.493 grad(E)=0.342 E(BOND)=36.124 E(ANGL)=36.023 | | E(DIHE)=8.877 E(IMPR)=10.823 E(VDW )=23.537 E(ELEC)=46.771 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-702.214 E(kin)=7174.552 temperature=500.818 | | Etotal =-7876.766 grad(E)=35.607 E(BOND)=2250.402 E(ANGL)=2052.554 | | E(DIHE)=2323.518 E(IMPR)=288.775 E(VDW )=229.448 E(ELEC)=-15069.458 | | E(HARM)=0.000 E(CDIH)=15.777 E(NCS )=0.000 E(NOE )=32.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.732 E(kin)=53.613 temperature=3.742 | | Etotal =108.773 grad(E)=0.450 E(BOND)=37.160 E(ANGL)=44.819 | | E(DIHE)=29.341 E(IMPR)=15.906 E(VDW )=50.769 E(ELEC)=86.944 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=6.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-814.748 E(kin)=7138.559 temperature=498.306 | | Etotal =-7953.306 grad(E)=35.643 E(BOND)=2251.812 E(ANGL)=2048.939 | | E(DIHE)=2313.301 E(IMPR)=262.856 E(VDW )=192.861 E(ELEC)=-15075.017 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=31.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-788.207 E(kin)=7171.103 temperature=500.578 | | Etotal =-7959.310 grad(E)=35.433 E(BOND)=2230.442 E(ANGL)=2033.823 | | E(DIHE)=2308.557 E(IMPR)=276.437 E(VDW )=205.705 E(ELEC)=-15062.513 | | E(HARM)=0.000 E(CDIH)=17.255 E(NCS )=0.000 E(NOE )=30.985 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.541 E(kin)=46.102 temperature=3.218 | | Etotal =51.206 grad(E)=0.430 E(BOND)=39.128 E(ANGL)=35.078 | | E(DIHE)=6.745 E(IMPR)=8.180 E(VDW )=19.023 E(ELEC)=27.058 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=6.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-723.712 E(kin)=7173.690 temperature=500.758 | | Etotal =-7897.402 grad(E)=35.564 E(BOND)=2245.412 E(ANGL)=2047.871 | | E(DIHE)=2319.778 E(IMPR)=285.690 E(VDW )=223.512 E(ELEC)=-15067.722 | | E(HARM)=0.000 E(CDIH)=16.147 E(NCS )=0.000 E(NOE )=31.910 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.330 E(kin)=51.859 temperature=3.620 | | Etotal =103.955 grad(E)=0.451 E(BOND)=38.641 E(ANGL)=43.358 | | E(DIHE)=26.439 E(IMPR)=15.330 E(VDW )=46.144 E(ELEC)=76.561 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=6.459 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.02228 0.06487 -0.04369 ang. mom. [amu A/ps] :-186171.24490-125576.40400-141657.43355 kin. ener. [Kcal/mol] : 1.89895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-1123.554 E(kin)=6710.984 temperature=468.459 | | Etotal =-7834.537 grad(E)=35.137 E(BOND)=2208.089 E(ANGL)=2106.289 | | E(DIHE)=2313.301 E(IMPR)=367.998 E(VDW )=192.861 E(ELEC)=-15075.017 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=31.727 | | 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 561884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1325.748 E(kin)=6867.510 temperature=479.385 | | Etotal =-8193.258 grad(E)=34.573 E(BOND)=2193.108 E(ANGL)=1941.970 | | E(DIHE)=2316.368 E(IMPR)=321.447 E(VDW )=146.669 E(ELEC)=-15139.738 | | E(HARM)=0.000 E(CDIH)=14.378 E(NCS )=0.000 E(NOE )=12.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1210.167 E(kin)=6832.635 temperature=476.951 | | Etotal =-8042.801 grad(E)=35.162 E(BOND)=2182.393 E(ANGL)=1997.781 | | E(DIHE)=2309.610 E(IMPR)=340.769 E(VDW )=168.087 E(ELEC)=-15087.932 | | E(HARM)=0.000 E(CDIH)=18.275 E(NCS )=0.000 E(NOE )=28.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.132 E(kin)=53.688 temperature=3.748 | | Etotal =104.025 grad(E)=0.400 E(BOND)=29.009 E(ANGL)=52.803 | | E(DIHE)=7.774 E(IMPR)=9.545 E(VDW )=27.784 E(ELEC)=22.309 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=5.647 | | 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 563125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1451.543 E(kin)=6881.213 temperature=480.342 | | Etotal =-8332.756 grad(E)=34.428 E(BOND)=2157.008 E(ANGL)=1958.407 | | E(DIHE)=2298.543 E(IMPR)=297.395 E(VDW )=200.301 E(ELEC)=-15292.508 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=31.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1382.922 E(kin)=6819.901 temperature=476.062 | | Etotal =-8202.822 grad(E)=35.003 E(BOND)=2171.053 E(ANGL)=1963.080 | | E(DIHE)=2301.234 E(IMPR)=309.976 E(VDW )=199.430 E(ELEC)=-15193.226 | | E(HARM)=0.000 E(CDIH)=17.711 E(NCS )=0.000 E(NOE )=27.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.465 E(kin)=38.332 temperature=2.676 | | Etotal =54.627 grad(E)=0.296 E(BOND)=33.642 E(ANGL)=30.598 | | E(DIHE)=9.063 E(IMPR)=11.370 E(VDW )=39.303 E(ELEC)=67.679 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1296.544 E(kin)=6826.268 temperature=476.506 | | Etotal =-8122.812 grad(E)=35.083 E(BOND)=2176.723 E(ANGL)=1980.430 | | E(DIHE)=2305.422 E(IMPR)=325.372 E(VDW )=183.758 E(ELEC)=-15140.579 | | E(HARM)=0.000 E(CDIH)=17.993 E(NCS )=0.000 E(NOE )=28.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.992 E(kin)=47.079 temperature=3.286 | | Etotal =115.345 grad(E)=0.361 E(BOND)=31.919 E(ANGL)=46.511 | | E(DIHE)=9.425 E(IMPR)=18.634 E(VDW )=37.469 E(ELEC)=72.875 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=5.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1546.088 E(kin)=6828.578 temperature=476.668 | | Etotal =-8374.666 grad(E)=35.084 E(BOND)=2208.003 E(ANGL)=1886.425 | | E(DIHE)=2288.742 E(IMPR)=312.161 E(VDW )=237.515 E(ELEC)=-15351.044 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=30.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1544.723 E(kin)=6817.872 temperature=475.920 | | Etotal =-8362.595 grad(E)=34.839 E(BOND)=2153.288 E(ANGL)=1937.026 | | E(DIHE)=2287.793 E(IMPR)=307.760 E(VDW )=232.772 E(ELEC)=-15325.498 | | E(HARM)=0.000 E(CDIH)=15.194 E(NCS )=0.000 E(NOE )=29.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.940 E(kin)=51.836 temperature=3.618 | | Etotal =51.017 grad(E)=0.380 E(BOND)=34.089 E(ANGL)=31.480 | | E(DIHE)=8.422 E(IMPR)=10.743 E(VDW )=25.686 E(ELEC)=25.031 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=3.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1379.270 E(kin)=6823.469 temperature=476.311 | | Etotal =-8202.740 grad(E)=35.001 E(BOND)=2168.911 E(ANGL)=1965.962 | | E(DIHE)=2299.546 E(IMPR)=319.502 E(VDW )=200.096 E(ELEC)=-15202.218 | | E(HARM)=0.000 E(CDIH)=17.060 E(NCS )=0.000 E(NOE )=28.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.784 E(kin)=48.877 temperature=3.412 | | Etotal =150.047 grad(E)=0.385 E(BOND)=34.476 E(ANGL)=46.810 | | E(DIHE)=12.326 E(IMPR)=18.409 E(VDW )=41.107 E(ELEC)=106.528 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=4.976 | | 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 566317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1580.473 E(kin)=6793.332 temperature=474.207 | | Etotal =-8373.805 grad(E)=34.596 E(BOND)=2204.969 E(ANGL)=1901.554 | | E(DIHE)=2316.106 E(IMPR)=305.589 E(VDW )=220.483 E(ELEC)=-15381.261 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=43.909 | | 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)=-1556.255 E(kin)=6806.274 temperature=475.111 | | Etotal =-8362.529 grad(E)=34.781 E(BOND)=2147.856 E(ANGL)=1937.342 | | E(DIHE)=2296.081 E(IMPR)=307.332 E(VDW )=224.123 E(ELEC)=-15320.844 | | E(HARM)=0.000 E(CDIH)=14.214 E(NCS )=0.000 E(NOE )=31.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.676 E(kin)=35.314 temperature=2.465 | | Etotal =38.104 grad(E)=0.165 E(BOND)=35.445 E(ANGL)=38.289 | | E(DIHE)=18.017 E(IMPR)=5.708 E(VDW )=24.123 E(ELEC)=24.032 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=5.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1423.517 E(kin)=6819.170 temperature=476.011 | | Etotal =-8242.687 grad(E)=34.946 E(BOND)=2163.648 E(ANGL)=1958.807 | | E(DIHE)=2298.680 E(IMPR)=316.459 E(VDW )=206.103 E(ELEC)=-15231.875 | | E(HARM)=0.000 E(CDIH)=16.349 E(NCS )=0.000 E(NOE )=29.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.241 E(kin)=46.464 temperature=3.243 | | Etotal =148.445 grad(E)=0.357 E(BOND)=35.898 E(ANGL)=46.513 | | E(DIHE)=14.048 E(IMPR)=17.032 E(VDW )=39.001 E(ELEC)=106.274 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=5.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.01519 0.05922 -0.02564 ang. mom. [amu A/ps] :-136066.49141 214516.18763 302650.81644 kin. ener. [Kcal/mol] : 1.26196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-1755.391 E(kin)=6486.262 temperature=452.772 | | Etotal =-8241.653 grad(E)=34.124 E(BOND)=2158.820 E(ANGL)=1957.618 | | E(DIHE)=2316.106 E(IMPR)=427.824 E(VDW )=220.483 E(ELEC)=-15381.261 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=43.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2152.939 E(kin)=6460.045 temperature=450.942 | | Etotal =-8612.984 grad(E)=33.123 E(BOND)=2094.178 E(ANGL)=1828.007 | | E(DIHE)=2302.907 E(IMPR)=353.729 E(VDW )=195.483 E(ELEC)=-15441.922 | | E(HARM)=0.000 E(CDIH)=16.326 E(NCS )=0.000 E(NOE )=38.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2005.507 E(kin)=6493.499 temperature=453.277 | | Etotal =-8499.006 grad(E)=33.612 E(BOND)=2087.179 E(ANGL)=1877.492 | | E(DIHE)=2305.647 E(IMPR)=380.926 E(VDW )=225.004 E(ELEC)=-15420.351 | | E(HARM)=0.000 E(CDIH)=14.754 E(NCS )=0.000 E(NOE )=30.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.458 E(kin)=38.197 temperature=2.666 | | Etotal =110.676 grad(E)=0.252 E(BOND)=31.977 E(ANGL)=39.978 | | E(DIHE)=16.029 E(IMPR)=20.996 E(VDW )=14.549 E(ELEC)=40.452 | | E(HARM)=0.000 E(CDIH)=4.180 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 569301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2234.312 E(kin)=6547.689 temperature=457.060 | | Etotal =-8782.000 grad(E)=33.098 E(BOND)=2073.836 E(ANGL)=1830.220 | | E(DIHE)=2281.347 E(IMPR)=331.150 E(VDW )=267.409 E(ELEC)=-15607.090 | | E(HARM)=0.000 E(CDIH)=14.332 E(NCS )=0.000 E(NOE )=26.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2175.018 E(kin)=6459.985 temperature=450.938 | | Etotal =-8635.003 grad(E)=33.429 E(BOND)=2066.869 E(ANGL)=1855.626 | | E(DIHE)=2291.407 E(IMPR)=349.159 E(VDW )=287.881 E(ELEC)=-15529.067 | | E(HARM)=0.000 E(CDIH)=15.983 E(NCS )=0.000 E(NOE )=27.139 | | 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)=22.941 E(kin)=34.994 temperature=2.443 | | Etotal =47.202 grad(E)=0.207 E(BOND)=30.780 E(ANGL)=21.574 | | E(DIHE)=4.876 E(IMPR)=14.747 E(VDW )=43.050 E(ELEC)=60.208 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=5.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2090.263 E(kin)=6476.742 temperature=452.108 | | Etotal =-8567.004 grad(E)=33.520 E(BOND)=2077.024 E(ANGL)=1866.559 | | E(DIHE)=2298.527 E(IMPR)=365.043 E(VDW )=256.442 E(ELEC)=-15474.709 | | E(HARM)=0.000 E(CDIH)=15.368 E(NCS )=0.000 E(NOE )=28.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.289 E(kin)=40.281 temperature=2.812 | | Etotal =108.914 grad(E)=0.248 E(BOND)=32.986 E(ANGL)=33.931 | | E(DIHE)=13.822 E(IMPR)=24.113 E(VDW )=44.954 E(ELEC)=74.736 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2419.756 E(kin)=6483.531 temperature=452.582 | | Etotal =-8903.287 grad(E)=32.790 E(BOND)=2006.317 E(ANGL)=1829.282 | | E(DIHE)=2288.242 E(IMPR)=334.393 E(VDW )=331.366 E(ELEC)=-15728.870 | | E(HARM)=0.000 E(CDIH)=11.345 E(NCS )=0.000 E(NOE )=24.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2356.094 E(kin)=6467.330 temperature=451.451 | | Etotal =-8823.424 grad(E)=33.220 E(BOND)=2048.014 E(ANGL)=1828.863 | | E(DIHE)=2292.687 E(IMPR)=330.493 E(VDW )=289.112 E(ELEC)=-15654.427 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=25.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.232 E(kin)=32.127 temperature=2.243 | | Etotal =45.753 grad(E)=0.228 E(BOND)=36.844 E(ANGL)=28.428 | | E(DIHE)=11.483 E(IMPR)=9.309 E(VDW )=43.240 E(ELEC)=59.610 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=3.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2178.873 E(kin)=6473.604 temperature=451.889 | | Etotal =-8652.477 grad(E)=33.420 E(BOND)=2067.354 E(ANGL)=1853.994 | | E(DIHE)=2296.580 E(IMPR)=353.526 E(VDW )=267.332 E(ELEC)=-15534.615 | | E(HARM)=0.000 E(CDIH)=15.728 E(NCS )=0.000 E(NOE )=27.623 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.770 E(kin)=38.019 temperature=2.654 | | Etotal =152.372 grad(E)=0.280 E(BOND)=36.944 E(ANGL)=36.779 | | E(DIHE)=13.375 E(IMPR)=26.111 E(VDW )=46.986 E(ELEC)=109.934 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=5.703 | | 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 569703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2349.900 E(kin)=6481.424 temperature=452.435 | | Etotal =-8831.324 grad(E)=32.945 E(BOND)=2048.281 E(ANGL)=1912.365 | | E(DIHE)=2290.139 E(IMPR)=342.655 E(VDW )=321.230 E(ELEC)=-15781.028 | | E(HARM)=0.000 E(CDIH)=12.868 E(NCS )=0.000 E(NOE )=22.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2377.460 E(kin)=6437.888 temperature=449.396 | | Etotal =-8815.348 grad(E)=33.160 E(BOND)=2047.480 E(ANGL)=1865.299 | | E(DIHE)=2283.066 E(IMPR)=342.891 E(VDW )=303.186 E(ELEC)=-15703.168 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=33.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.031 E(kin)=48.452 temperature=3.382 | | Etotal =51.463 grad(E)=0.466 E(BOND)=44.403 E(ANGL)=48.137 | | E(DIHE)=9.684 E(IMPR)=10.239 E(VDW )=33.204 E(ELEC)=46.496 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=9.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2228.520 E(kin)=6464.675 temperature=451.265 | | Etotal =-8693.195 grad(E)=33.355 E(BOND)=2062.386 E(ANGL)=1856.820 | | E(DIHE)=2293.202 E(IMPR)=350.867 E(VDW )=276.296 E(ELEC)=-15576.753 | | E(HARM)=0.000 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=28.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.134 E(kin)=43.706 temperature=3.051 | | Etotal =151.819 grad(E)=0.355 E(BOND)=39.883 E(ANGL)=40.222 | | E(DIHE)=13.851 E(IMPR)=23.638 E(VDW )=46.609 E(ELEC)=122.195 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=7.088 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.09141 0.02950 -0.02670 ang. mom. [amu A/ps] : 30028.34640 179802.37502 -56640.64780 kin. ener. [Kcal/mol] : 2.85429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-2593.685 E(kin)=6080.982 temperature=424.482 | | Etotal =-8674.668 grad(E)=32.617 E(BOND)=2008.844 E(ANGL)=1971.396 | | E(DIHE)=2290.139 E(IMPR)=479.717 E(VDW )=321.230 E(ELEC)=-15781.028 | | E(HARM)=0.000 E(CDIH)=12.868 E(NCS )=0.000 E(NOE )=22.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3042.073 E(kin)=6120.222 temperature=427.221 | | Etotal =-9162.295 grad(E)=31.944 E(BOND)=1983.349 E(ANGL)=1785.632 | | E(DIHE)=2300.404 E(IMPR)=345.985 E(VDW )=249.340 E(ELEC)=-15861.387 | | E(HARM)=0.000 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=22.851 | | 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)=-2838.673 E(kin)=6144.084 temperature=428.887 | | Etotal =-8982.757 grad(E)=32.584 E(BOND)=2000.907 E(ANGL)=1840.597 | | E(DIHE)=2302.838 E(IMPR)=388.020 E(VDW )=259.998 E(ELEC)=-15818.741 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=32.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.638 E(kin)=49.942 temperature=3.486 | | Etotal =155.592 grad(E)=0.354 E(BOND)=39.385 E(ANGL)=71.542 | | E(DIHE)=7.247 E(IMPR)=34.451 E(VDW )=19.276 E(ELEC)=58.960 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=5.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3074.345 E(kin)=6013.546 temperature=419.774 | | Etotal =-9087.892 grad(E)=32.591 E(BOND)=2010.647 E(ANGL)=1839.486 | | E(DIHE)=2294.782 E(IMPR)=364.112 E(VDW )=313.464 E(ELEC)=-15948.964 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=31.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3089.231 E(kin)=6090.664 temperature=425.158 | | Etotal =-9179.895 grad(E)=32.280 E(BOND)=1973.241 E(ANGL)=1775.200 | | E(DIHE)=2301.177 E(IMPR)=352.479 E(VDW )=269.515 E(ELEC)=-15888.557 | | E(HARM)=0.000 E(CDIH)=13.052 E(NCS )=0.000 E(NOE )=23.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.730 E(kin)=55.311 temperature=3.861 | | Etotal =59.645 grad(E)=0.482 E(BOND)=39.857 E(ANGL)=43.450 | | E(DIHE)=6.551 E(IMPR)=9.577 E(VDW )=24.150 E(ELEC)=47.033 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=2.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2963.952 E(kin)=6117.374 temperature=427.022 | | Etotal =-9081.326 grad(E)=32.432 E(BOND)=1987.074 E(ANGL)=1807.899 | | E(DIHE)=2302.008 E(IMPR)=370.249 E(VDW )=264.756 E(ELEC)=-15853.649 | | E(HARM)=0.000 E(CDIH)=12.208 E(NCS )=0.000 E(NOE )=28.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.083 E(kin)=59.078 temperature=4.124 | | Etotal =153.619 grad(E)=0.450 E(BOND)=41.967 E(ANGL)=67.619 | | E(DIHE)=6.957 E(IMPR)=30.904 E(VDW )=22.361 E(ELEC)=63.740 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=6.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3143.121 E(kin)=6053.964 temperature=422.596 | | Etotal =-9197.085 grad(E)=32.835 E(BOND)=2030.596 E(ANGL)=1802.169 | | E(DIHE)=2301.565 E(IMPR)=360.157 E(VDW )=340.872 E(ELEC)=-16088.881 | | E(HARM)=0.000 E(CDIH)=18.721 E(NCS )=0.000 E(NOE )=37.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3104.912 E(kin)=6099.464 temperature=425.772 | | Etotal =-9204.377 grad(E)=32.219 E(BOND)=1974.301 E(ANGL)=1781.039 | | E(DIHE)=2304.964 E(IMPR)=350.203 E(VDW )=296.120 E(ELEC)=-15953.498 | | E(HARM)=0.000 E(CDIH)=12.012 E(NCS )=0.000 E(NOE )=30.482 | | 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)=37.447 E(kin)=37.592 temperature=2.624 | | Etotal =52.119 grad(E)=0.359 E(BOND)=30.297 E(ANGL)=48.183 | | E(DIHE)=8.359 E(IMPR)=7.486 E(VDW )=32.747 E(ELEC)=67.198 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=8.673 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3010.939 E(kin)=6111.404 temperature=426.605 | | Etotal =-9122.343 grad(E)=32.361 E(BOND)=1982.816 E(ANGL)=1798.946 | | E(DIHE)=2302.993 E(IMPR)=363.567 E(VDW )=275.211 E(ELEC)=-15886.932 | | E(HARM)=0.000 E(CDIH)=12.143 E(NCS )=0.000 E(NOE )=28.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.462 E(kin)=53.564 temperature=3.739 | | Etotal =141.431 grad(E)=0.433 E(BOND)=38.941 E(ANGL)=63.106 | | E(DIHE)=7.583 E(IMPR)=27.289 E(VDW )=30.156 E(ELEC)=80.182 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=7.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3184.675 E(kin)=6063.679 temperature=423.274 | | Etotal =-9248.353 grad(E)=32.194 E(BOND)=1903.794 E(ANGL)=1796.643 | | E(DIHE)=2307.693 E(IMPR)=360.426 E(VDW )=389.777 E(ELEC)=-16047.296 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=32.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3193.528 E(kin)=6093.704 temperature=425.370 | | Etotal =-9287.233 grad(E)=32.086 E(BOND)=1958.896 E(ANGL)=1737.936 | | E(DIHE)=2306.255 E(IMPR)=358.181 E(VDW )=396.322 E(ELEC)=-16092.295 | | E(HARM)=0.000 E(CDIH)=12.796 E(NCS )=0.000 E(NOE )=34.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.564 E(kin)=53.302 temperature=3.721 | | Etotal =56.645 grad(E)=0.488 E(BOND)=42.001 E(ANGL)=36.797 | | E(DIHE)=6.451 E(IMPR)=7.214 E(VDW )=41.174 E(ELEC)=50.181 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=2.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3056.586 E(kin)=6106.979 temperature=426.297 | | Etotal =-9163.565 grad(E)=32.292 E(BOND)=1976.836 E(ANGL)=1783.693 | | E(DIHE)=2303.809 E(IMPR)=362.221 E(VDW )=305.489 E(ELEC)=-15938.273 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.615 E(kin)=54.045 temperature=3.773 | | Etotal =144.576 grad(E)=0.463 E(BOND)=41.056 E(ANGL)=63.429 | | E(DIHE)=7.452 E(IMPR)=24.020 E(VDW )=62.097 E(ELEC)=115.581 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.05111 0.00538 0.01333 ang. mom. [amu A/ps] :-111351.24142 -62958.32976 -91900.43867 kin. ener. [Kcal/mol] : 0.80939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-3293.839 E(kin)=5791.164 temperature=404.251 | | Etotal =-9085.003 grad(E)=31.978 E(BOND)=1868.291 E(ANGL)=1851.326 | | E(DIHE)=2307.693 E(IMPR)=504.596 E(VDW )=389.777 E(ELEC)=-16047.296 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=32.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3891.381 E(kin)=5618.589 temperature=392.205 | | Etotal =-9509.970 grad(E)=31.976 E(BOND)=1950.614 E(ANGL)=1700.557 | | E(DIHE)=2283.287 E(IMPR)=371.923 E(VDW )=425.043 E(ELEC)=-16276.043 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=28.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.968 E(kin)=5801.264 temperature=404.956 | | Etotal =-9490.232 grad(E)=31.345 E(BOND)=1910.379 E(ANGL)=1661.967 | | E(DIHE)=2294.171 E(IMPR)=394.342 E(VDW )=367.510 E(ELEC)=-16163.216 | | E(HARM)=0.000 E(CDIH)=11.728 E(NCS )=0.000 E(NOE )=32.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.120 E(kin)=65.211 temperature=4.552 | | Etotal =159.899 grad(E)=0.448 E(BOND)=49.346 E(ANGL)=57.180 | | E(DIHE)=9.348 E(IMPR)=35.947 E(VDW )=33.853 E(ELEC)=44.224 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=2.472 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3999.828 E(kin)=5714.100 temperature=398.872 | | Etotal =-9713.928 grad(E)=30.995 E(BOND)=1877.328 E(ANGL)=1623.919 | | E(DIHE)=2301.601 E(IMPR)=351.700 E(VDW )=413.575 E(ELEC)=-16316.853 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=25.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3983.565 E(kin)=5744.886 temperature=401.021 | | Etotal =-9728.451 grad(E)=30.963 E(BOND)=1885.858 E(ANGL)=1614.741 | | E(DIHE)=2298.405 E(IMPR)=344.446 E(VDW )=412.985 E(ELEC)=-16325.020 | | E(HARM)=0.000 E(CDIH)=10.684 E(NCS )=0.000 E(NOE )=29.449 | | 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)=53.964 E(kin)=47.010 temperature=3.281 | | Etotal =61.177 grad(E)=0.402 E(BOND)=34.762 E(ANGL)=33.064 | | E(DIHE)=6.141 E(IMPR)=11.827 E(VDW )=25.283 E(ELEC)=28.664 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=8.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3836.267 E(kin)=5773.075 temperature=402.988 | | Etotal =-9609.341 grad(E)=31.154 E(BOND)=1898.119 E(ANGL)=1638.354 | | E(DIHE)=2296.288 E(IMPR)=369.394 E(VDW )=390.248 E(ELEC)=-16244.118 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=31.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=203.980 E(kin)=63.449 temperature=4.429 | | Etotal =169.830 grad(E)=0.467 E(BOND)=44.408 E(ANGL)=52.335 | | E(DIHE)=8.187 E(IMPR)=36.584 E(VDW )=37.545 E(ELEC)=89.072 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=6.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3869.919 E(kin)=5720.869 temperature=399.344 | | Etotal =-9590.787 grad(E)=30.759 E(BOND)=1887.558 E(ANGL)=1568.602 | | E(DIHE)=2318.618 E(IMPR)=349.349 E(VDW )=382.483 E(ELEC)=-16137.167 | | E(HARM)=0.000 E(CDIH)=10.346 E(NCS )=0.000 E(NOE )=29.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3935.061 E(kin)=5713.611 temperature=398.838 | | Etotal =-9648.672 grad(E)=30.995 E(BOND)=1887.541 E(ANGL)=1614.703 | | E(DIHE)=2297.232 E(IMPR)=334.949 E(VDW )=422.648 E(ELEC)=-16243.500 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=27.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.724 E(kin)=36.671 temperature=2.560 | | Etotal =46.268 grad(E)=0.322 E(BOND)=36.054 E(ANGL)=37.465 | | E(DIHE)=12.169 E(IMPR)=16.912 E(VDW )=19.765 E(ELEC)=57.497 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3869.198 E(kin)=5753.253 temperature=401.605 | | Etotal =-9622.452 grad(E)=31.101 E(BOND)=1894.593 E(ANGL)=1630.471 | | E(DIHE)=2296.603 E(IMPR)=357.912 E(VDW )=401.048 E(ELEC)=-16243.912 | | E(HARM)=0.000 E(CDIH)=10.724 E(NCS )=0.000 E(NOE )=30.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.788 E(kin)=62.593 temperature=4.369 | | Etotal =142.427 grad(E)=0.431 E(BOND)=42.105 E(ANGL)=49.175 | | E(DIHE)=9.708 E(IMPR)=35.373 E(VDW )=36.100 E(ELEC)=79.945 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=5.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3870.903 E(kin)=5781.124 temperature=403.550 | | Etotal =-9652.027 grad(E)=31.016 E(BOND)=1899.606 E(ANGL)=1596.565 | | E(DIHE)=2277.414 E(IMPR)=391.831 E(VDW )=379.587 E(ELEC)=-16231.018 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=24.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3847.869 E(kin)=5732.325 temperature=400.144 | | Etotal =-9580.194 grad(E)=31.137 E(BOND)=1897.413 E(ANGL)=1624.494 | | E(DIHE)=2308.256 E(IMPR)=350.724 E(VDW )=353.399 E(ELEC)=-16155.152 | | E(HARM)=0.000 E(CDIH)=14.046 E(NCS )=0.000 E(NOE )=26.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.505 E(kin)=45.241 temperature=3.158 | | Etotal =46.971 grad(E)=0.226 E(BOND)=29.649 E(ANGL)=35.202 | | E(DIHE)=12.618 E(IMPR)=29.678 E(VDW )=19.141 E(ELEC)=36.275 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=4.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3863.866 E(kin)=5748.021 temperature=401.240 | | Etotal =-9611.887 grad(E)=31.110 E(BOND)=1895.298 E(ANGL)=1628.976 | | E(DIHE)=2299.516 E(IMPR)=356.115 E(VDW )=389.135 E(ELEC)=-16221.722 | | E(HARM)=0.000 E(CDIH)=11.554 E(NCS )=0.000 E(NOE )=29.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.170 E(kin)=59.433 temperature=4.149 | | Etotal =126.888 grad(E)=0.390 E(BOND)=39.381 E(ANGL)=46.153 | | E(DIHE)=11.660 E(IMPR)=34.181 E(VDW )=38.662 E(ELEC)=81.238 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=5.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.02207 0.01620 0.03394 ang. mom. [amu A/ps] : 14394.83642 -42602.24409 172565.51648 kin. ener. [Kcal/mol] : 0.54607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-4156.726 E(kin)=5322.148 temperature=371.512 | | Etotal =-9478.875 grad(E)=30.906 E(BOND)=1865.997 E(ANGL)=1646.594 | | E(DIHE)=2277.414 E(IMPR)=548.564 E(VDW )=379.587 E(ELEC)=-16231.018 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=24.489 | | 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 580456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4534.685 E(kin)=5414.944 temperature=377.989 | | Etotal =-9949.629 grad(E)=30.425 E(BOND)=1886.423 E(ANGL)=1522.932 | | E(DIHE)=2292.935 E(IMPR)=330.077 E(VDW )=403.480 E(ELEC)=-16432.421 | | E(HARM)=0.000 E(CDIH)=15.993 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4371.380 E(kin)=5420.674 temperature=378.389 | | Etotal =-9792.054 grad(E)=30.588 E(BOND)=1837.017 E(ANGL)=1547.097 | | E(DIHE)=2301.738 E(IMPR)=390.531 E(VDW )=393.673 E(ELEC)=-16307.821 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=32.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.948 E(kin)=37.983 temperature=2.651 | | Etotal =119.745 grad(E)=0.260 E(BOND)=28.894 E(ANGL)=27.216 | | E(DIHE)=7.264 E(IMPR)=47.221 E(VDW )=26.573 E(ELEC)=85.338 | | E(HARM)=0.000 E(CDIH)=3.818 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 580390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4728.688 E(kin)=5374.096 temperature=375.138 | | Etotal =-10102.784 grad(E)=30.116 E(BOND)=1843.492 E(ANGL)=1496.256 | | E(DIHE)=2316.902 E(IMPR)=343.911 E(VDW )=439.675 E(ELEC)=-16568.274 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=17.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4705.262 E(kin)=5394.422 temperature=376.557 | | Etotal =-10099.684 grad(E)=30.112 E(BOND)=1795.754 E(ANGL)=1504.463 | | E(DIHE)=2306.857 E(IMPR)=336.730 E(VDW )=421.263 E(ELEC)=-16507.694 | | E(HARM)=0.000 E(CDIH)=13.878 E(NCS )=0.000 E(NOE )=29.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.513 E(kin)=46.520 temperature=3.247 | | Etotal =48.663 grad(E)=0.159 E(BOND)=31.474 E(ANGL)=19.783 | | E(DIHE)=7.433 E(IMPR)=12.507 E(VDW )=21.753 E(ELEC)=54.242 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=5.907 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4538.321 E(kin)=5407.548 temperature=377.473 | | Etotal =-9945.869 grad(E)=30.350 E(BOND)=1816.385 E(ANGL)=1525.780 | | E(DIHE)=2304.298 E(IMPR)=363.631 E(VDW )=407.468 E(ELEC)=-16407.757 | | E(HARM)=0.000 E(CDIH)=13.679 E(NCS )=0.000 E(NOE )=30.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.119 E(kin)=44.449 temperature=3.103 | | Etotal =178.920 grad(E)=0.321 E(BOND)=36.584 E(ANGL)=31.945 | | E(DIHE)=7.782 E(IMPR)=43.781 E(VDW )=27.928 E(ELEC)=122.881 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=6.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4845.687 E(kin)=5377.913 temperature=375.404 | | Etotal =-10223.600 grad(E)=29.925 E(BOND)=1824.278 E(ANGL)=1463.533 | | E(DIHE)=2293.966 E(IMPR)=341.155 E(VDW )=487.499 E(ELEC)=-16683.586 | | E(HARM)=0.000 E(CDIH)=14.672 E(NCS )=0.000 E(NOE )=34.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4782.305 E(kin)=5386.939 temperature=376.034 | | Etotal =-10169.245 grad(E)=29.958 E(BOND)=1796.613 E(ANGL)=1504.619 | | E(DIHE)=2290.946 E(IMPR)=339.636 E(VDW )=438.607 E(ELEC)=-16578.227 | | E(HARM)=0.000 E(CDIH)=11.236 E(NCS )=0.000 E(NOE )=27.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.483 E(kin)=28.681 temperature=2.002 | | Etotal =45.645 grad(E)=0.175 E(BOND)=32.480 E(ANGL)=23.504 | | E(DIHE)=10.247 E(IMPR)=10.201 E(VDW )=42.656 E(ELEC)=53.660 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=5.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4619.649 E(kin)=5400.678 temperature=376.993 | | Etotal =-10020.328 grad(E)=30.219 E(BOND)=1809.795 E(ANGL)=1518.726 | | E(DIHE)=2299.847 E(IMPR)=355.632 E(VDW )=417.848 E(ELEC)=-16464.581 | | E(HARM)=0.000 E(CDIH)=12.864 E(NCS )=0.000 E(NOE )=29.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.619 E(kin)=41.058 temperature=2.866 | | Etotal =182.001 grad(E)=0.336 E(BOND)=36.480 E(ANGL)=31.048 | | E(DIHE)=10.723 E(IMPR)=37.953 E(VDW )=36.633 E(ELEC)=132.227 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=6.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4892.371 E(kin)=5408.086 temperature=377.510 | | Etotal =-10300.457 grad(E)=29.604 E(BOND)=1757.756 E(ANGL)=1507.930 | | E(DIHE)=2313.132 E(IMPR)=361.845 E(VDW )=466.958 E(ELEC)=-16751.249 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=25.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4887.238 E(kin)=5378.867 temperature=375.471 | | Etotal =-10266.105 grad(E)=29.816 E(BOND)=1782.895 E(ANGL)=1507.384 | | E(DIHE)=2296.054 E(IMPR)=354.975 E(VDW )=452.736 E(ELEC)=-16697.744 | | E(HARM)=0.000 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=27.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.510 E(kin)=29.995 temperature=2.094 | | Etotal =27.750 grad(E)=0.144 E(BOND)=37.321 E(ANGL)=24.861 | | E(DIHE)=9.447 E(IMPR)=10.519 E(VDW )=22.684 E(ELEC)=31.940 | | E(HARM)=0.000 E(CDIH)=2.964 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 200 steps ----------------------------- | E(kin)+E(total)=-4686.546 E(kin)=5395.225 temperature=376.613 | | Etotal =-10081.772 grad(E)=30.118 E(BOND)=1803.070 E(ANGL)=1515.891 | | E(DIHE)=2298.899 E(IMPR)=355.468 E(VDW )=426.570 E(ELEC)=-16522.871 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=29.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.823 E(kin)=39.730 temperature=2.773 | | Etotal =190.688 grad(E)=0.347 E(BOND)=38.496 E(ANGL)=30.027 | | E(DIHE)=10.548 E(IMPR)=33.288 E(VDW )=36.923 E(ELEC)=153.498 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=5.989 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.03113 0.02190 -0.05148 ang. mom. [amu A/ps] :-158348.03878 45559.63061-134943.87537 kin. ener. [Kcal/mol] : 1.17698 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-5118.505 E(kin)=5021.932 temperature=350.555 | | Etotal =-10140.437 grad(E)=29.526 E(BOND)=1725.446 E(ANGL)=1555.523 | | E(DIHE)=2313.132 E(IMPR)=506.584 E(VDW )=466.958 E(ELEC)=-16751.249 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=25.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5484.496 E(kin)=5087.480 temperature=355.131 | | Etotal =-10571.976 grad(E)=28.573 E(BOND)=1664.262 E(ANGL)=1423.129 | | E(DIHE)=2279.597 E(IMPR)=344.127 E(VDW )=491.296 E(ELEC)=-16817.568 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=33.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5359.575 E(kin)=5060.082 temperature=353.218 | | Etotal =-10419.657 grad(E)=28.997 E(BOND)=1700.235 E(ANGL)=1465.554 | | E(DIHE)=2294.507 E(IMPR)=378.630 E(VDW )=465.206 E(ELEC)=-16767.406 | | E(HARM)=0.000 E(CDIH)=12.633 E(NCS )=0.000 E(NOE )=30.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.671 E(kin)=46.043 temperature=3.214 | | Etotal =86.340 grad(E)=0.296 E(BOND)=23.565 E(ANGL)=34.593 | | E(DIHE)=9.714 E(IMPR)=33.831 E(VDW )=18.012 E(ELEC)=26.439 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=4.658 | | 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 582197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5678.850 E(kin)=5013.947 temperature=349.998 | | Etotal =-10692.797 grad(E)=28.719 E(BOND)=1708.947 E(ANGL)=1403.902 | | E(DIHE)=2315.554 E(IMPR)=330.022 E(VDW )=564.949 E(ELEC)=-17053.415 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=22.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5582.008 E(kin)=5036.760 temperature=351.590 | | Etotal =-10618.769 grad(E)=28.721 E(BOND)=1683.710 E(ANGL)=1427.181 | | E(DIHE)=2298.769 E(IMPR)=332.521 E(VDW )=516.888 E(ELEC)=-16916.169 | | E(HARM)=0.000 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=26.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.223 E(kin)=29.096 temperature=2.031 | | Etotal =59.566 grad(E)=0.208 E(BOND)=18.592 E(ANGL)=23.525 | | E(DIHE)=8.531 E(IMPR)=15.239 E(VDW )=25.692 E(ELEC)=73.323 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5470.792 E(kin)=5048.421 temperature=352.404 | | Etotal =-10519.213 grad(E)=28.859 E(BOND)=1691.972 E(ANGL)=1446.367 | | E(DIHE)=2296.638 E(IMPR)=355.576 E(VDW )=491.047 E(ELEC)=-16841.788 | | E(HARM)=0.000 E(CDIH)=12.322 E(NCS )=0.000 E(NOE )=28.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.416 E(kin)=40.240 temperature=2.809 | | Etotal =124.148 grad(E)=0.291 E(BOND)=22.776 E(ANGL)=35.259 | | E(DIHE)=9.387 E(IMPR)=34.927 E(VDW )=34.059 E(ELEC)=92.575 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5653.396 E(kin)=4983.246 temperature=347.855 | | Etotal =-10636.642 grad(E)=28.654 E(BOND)=1679.443 E(ANGL)=1473.180 | | E(DIHE)=2307.617 E(IMPR)=326.895 E(VDW )=548.979 E(ELEC)=-17014.185 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=34.936 | | 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)=-5658.970 E(kin)=5009.712 temperature=349.702 | | Etotal =-10668.683 grad(E)=28.659 E(BOND)=1675.215 E(ANGL)=1423.767 | | E(DIHE)=2302.833 E(IMPR)=327.930 E(VDW )=531.295 E(ELEC)=-16969.481 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=29.504 | | 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)=21.904 E(kin)=28.733 temperature=2.006 | | Etotal =32.920 grad(E)=0.161 E(BOND)=21.150 E(ANGL)=28.112 | | E(DIHE)=5.350 E(IMPR)=10.706 E(VDW )=17.238 E(ELEC)=51.039 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5533.518 E(kin)=5035.518 temperature=351.503 | | Etotal =-10569.036 grad(E)=28.793 E(BOND)=1686.386 E(ANGL)=1438.834 | | E(DIHE)=2298.703 E(IMPR)=346.361 E(VDW )=504.463 E(ELEC)=-16884.352 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=28.937 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.228 E(kin)=41.081 temperature=2.868 | | Etotal =124.905 grad(E)=0.272 E(BOND)=23.608 E(ANGL)=34.724 | | E(DIHE)=8.764 E(IMPR)=31.958 E(VDW )=35.105 E(ELEC)=101.021 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5604.190 E(kin)=5036.028 temperature=351.539 | | Etotal =-10640.218 grad(E)=28.512 E(BOND)=1652.798 E(ANGL)=1406.797 | | E(DIHE)=2287.497 E(IMPR)=324.740 E(VDW )=573.093 E(ELEC)=-16926.492 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=30.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5637.131 E(kin)=5008.573 temperature=349.622 | | Etotal =-10645.704 grad(E)=28.721 E(BOND)=1685.474 E(ANGL)=1422.723 | | E(DIHE)=2298.136 E(IMPR)=333.193 E(VDW )=547.575 E(ELEC)=-16973.370 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=30.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.325 E(kin)=36.567 temperature=2.553 | | Etotal =43.146 grad(E)=0.203 E(BOND)=28.778 E(ANGL)=22.652 | | E(DIHE)=7.643 E(IMPR)=9.553 E(VDW )=14.859 E(ELEC)=31.186 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=5.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5559.421 E(kin)=5028.782 temperature=351.033 | | Etotal =-10588.203 grad(E)=28.775 E(BOND)=1686.158 E(ANGL)=1434.806 | | E(DIHE)=2298.561 E(IMPR)=343.069 E(VDW )=515.241 E(ELEC)=-16906.607 | | E(HARM)=0.000 E(CDIH)=11.270 E(NCS )=0.000 E(NOE )=29.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.322 E(kin)=41.667 temperature=2.909 | | Etotal =115.188 grad(E)=0.258 E(BOND)=25.004 E(ANGL)=32.882 | | E(DIHE)=8.501 E(IMPR)=28.659 E(VDW )=36.441 E(ELEC)=96.865 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=4.766 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.01343 -0.03696 -0.02836 ang. mom. [amu A/ps] : 70962.33451 296211.07519 42235.16401 kin. ener. [Kcal/mol] : 0.67494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-5850.897 E(kin)=4643.122 temperature=324.112 | | Etotal =-10494.019 grad(E)=28.565 E(BOND)=1623.327 E(ANGL)=1452.571 | | E(DIHE)=2287.497 E(IMPR)=454.635 E(VDW )=573.093 E(ELEC)=-16926.492 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=30.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6239.190 E(kin)=4673.028 temperature=326.200 | | Etotal =-10912.218 grad(E)=27.599 E(BOND)=1589.398 E(ANGL)=1379.391 | | E(DIHE)=2318.850 E(IMPR)=311.335 E(VDW )=522.681 E(ELEC)=-17088.651 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=45.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6086.109 E(kin)=4703.336 temperature=328.316 | | Etotal =-10789.446 grad(E)=28.128 E(BOND)=1638.372 E(ANGL)=1375.799 | | E(DIHE)=2306.241 E(IMPR)=351.426 E(VDW )=520.248 E(ELEC)=-17026.000 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=33.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.333 E(kin)=47.212 temperature=3.296 | | Etotal =126.708 grad(E)=0.291 E(BOND)=44.388 E(ANGL)=34.928 | | E(DIHE)=9.375 E(IMPR)=33.892 E(VDW )=39.841 E(ELEC)=27.926 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6494.862 E(kin)=4697.176 temperature=327.886 | | Etotal =-11192.038 grad(E)=27.473 E(BOND)=1590.608 E(ANGL)=1338.993 | | E(DIHE)=2318.935 E(IMPR)=335.172 E(VDW )=540.553 E(ELEC)=-17352.859 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=28.589 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6339.370 E(kin)=4688.376 temperature=327.271 | | Etotal =-11027.746 grad(E)=27.777 E(BOND)=1630.220 E(ANGL)=1350.503 | | E(DIHE)=2311.889 E(IMPR)=331.022 E(VDW )=585.908 E(ELEC)=-17279.671 | | E(HARM)=0.000 E(CDIH)=12.823 E(NCS )=0.000 E(NOE )=29.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.960 E(kin)=37.032 temperature=2.585 | | Etotal =89.622 grad(E)=0.236 E(BOND)=32.364 E(ANGL)=19.517 | | E(DIHE)=9.411 E(IMPR)=17.493 E(VDW )=32.548 E(ELEC)=78.034 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=5.703 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6212.740 E(kin)=4695.856 temperature=327.793 | | Etotal =-10908.596 grad(E)=27.953 E(BOND)=1634.296 E(ANGL)=1363.151 | | E(DIHE)=2309.065 E(IMPR)=341.224 E(VDW )=553.078 E(ELEC)=-17152.836 | | E(HARM)=0.000 E(CDIH)=12.001 E(NCS )=0.000 E(NOE )=31.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.121 E(kin)=43.083 temperature=3.007 | | Etotal =161.988 grad(E)=0.318 E(BOND)=39.057 E(ANGL)=30.990 | | E(DIHE)=9.808 E(IMPR)=28.834 E(VDW )=49.001 E(ELEC)=139.721 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6525.969 E(kin)=4639.257 temperature=323.842 | | Etotal =-11165.227 grad(E)=27.522 E(BOND)=1581.732 E(ANGL)=1341.743 | | E(DIHE)=2287.594 E(IMPR)=316.224 E(VDW )=642.224 E(ELEC)=-17384.959 | | E(HARM)=0.000 E(CDIH)=14.484 E(NCS )=0.000 E(NOE )=35.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6528.181 E(kin)=4658.755 temperature=325.204 | | Etotal =-11186.937 grad(E)=27.464 E(BOND)=1601.951 E(ANGL)=1338.298 | | E(DIHE)=2298.557 E(IMPR)=309.046 E(VDW )=603.259 E(ELEC)=-17385.558 | | E(HARM)=0.000 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=33.936 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.539 E(kin)=35.727 temperature=2.494 | | Etotal =37.727 grad(E)=0.177 E(BOND)=34.211 E(ANGL)=21.607 | | E(DIHE)=7.680 E(IMPR)=11.717 E(VDW )=28.478 E(ELEC)=22.227 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6317.887 E(kin)=4683.489 temperature=326.930 | | Etotal =-11001.376 grad(E)=27.790 E(BOND)=1623.514 E(ANGL)=1354.866 | | E(DIHE)=2305.562 E(IMPR)=330.498 E(VDW )=569.805 E(ELEC)=-17230.410 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=32.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.792 E(kin)=44.371 temperature=3.097 | | Etotal =187.575 grad(E)=0.362 E(BOND)=40.492 E(ANGL)=30.548 | | E(DIHE)=10.408 E(IMPR)=28.812 E(VDW )=49.302 E(ELEC)=158.791 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=5.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6594.528 E(kin)=4655.202 temperature=324.955 | | Etotal =-11249.730 grad(E)=27.377 E(BOND)=1598.861 E(ANGL)=1325.843 | | E(DIHE)=2300.300 E(IMPR)=320.145 E(VDW )=651.999 E(ELEC)=-17495.575 | | E(HARM)=0.000 E(CDIH)=20.142 E(NCS )=0.000 E(NOE )=28.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6545.821 E(kin)=4664.643 temperature=325.615 | | Etotal =-11210.465 grad(E)=27.394 E(BOND)=1595.514 E(ANGL)=1323.280 | | E(DIHE)=2293.125 E(IMPR)=323.751 E(VDW )=621.527 E(ELEC)=-17411.735 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=31.691 | | 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)=50.080 E(kin)=38.746 temperature=2.705 | | Etotal =62.219 grad(E)=0.203 E(BOND)=28.642 E(ANGL)=24.468 | | E(DIHE)=6.488 E(IMPR)=10.921 E(VDW )=27.497 E(ELEC)=53.365 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6374.870 E(kin)=4678.778 temperature=326.601 | | Etotal =-11053.648 grad(E)=27.691 E(BOND)=1616.514 E(ANGL)=1346.970 | | E(DIHE)=2302.453 E(IMPR)=328.811 E(VDW )=582.736 E(ELEC)=-17275.741 | | E(HARM)=0.000 E(CDIH)=12.490 E(NCS )=0.000 E(NOE )=32.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.007 E(kin)=43.801 temperature=3.058 | | Etotal =188.555 grad(E)=0.371 E(BOND)=39.772 E(ANGL)=32.196 | | E(DIHE)=10.989 E(IMPR)=25.709 E(VDW )=50.136 E(ELEC)=160.586 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=5.195 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.00082 0.00782 0.00370 ang. mom. [amu A/ps] : -26563.22138 78318.96465 6611.65688 kin. ener. [Kcal/mol] : 0.02167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-6785.538 E(kin)=4324.514 temperature=301.872 | | Etotal =-11110.052 grad(E)=27.538 E(BOND)=1571.626 E(ANGL)=1367.936 | | E(DIHE)=2300.300 E(IMPR)=444.965 E(VDW )=651.999 E(ELEC)=-17495.575 | | E(HARM)=0.000 E(CDIH)=20.142 E(NCS )=0.000 E(NOE )=28.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7288.293 E(kin)=4346.196 temperature=303.385 | | Etotal =-11634.489 grad(E)=26.829 E(BOND)=1524.442 E(ANGL)=1246.451 | | E(DIHE)=2306.592 E(IMPR)=299.546 E(VDW )=599.715 E(ELEC)=-17659.048 | | E(HARM)=0.000 E(CDIH)=15.038 E(NCS )=0.000 E(NOE )=32.774 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7080.616 E(kin)=4360.536 temperature=304.386 | | Etotal =-11441.153 grad(E)=27.216 E(BOND)=1551.814 E(ANGL)=1303.927 | | E(DIHE)=2306.424 E(IMPR)=326.290 E(VDW )=601.720 E(ELEC)=-17578.172 | | E(HARM)=0.000 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=33.635 | | 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)=149.894 E(kin)=39.967 temperature=2.790 | | Etotal =133.421 grad(E)=0.299 E(BOND)=31.998 E(ANGL)=33.025 | | E(DIHE)=9.362 E(IMPR)=32.780 E(VDW )=30.628 E(ELEC)=49.662 | | E(HARM)=0.000 E(CDIH)=3.863 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 593551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7338.920 E(kin)=4330.351 temperature=302.279 | | Etotal =-11669.270 grad(E)=26.482 E(BOND)=1500.772 E(ANGL)=1263.892 | | E(DIHE)=2302.644 E(IMPR)=305.018 E(VDW )=683.784 E(ELEC)=-17765.583 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=32.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7318.165 E(kin)=4303.175 temperature=300.382 | | Etotal =-11621.340 grad(E)=26.864 E(BOND)=1528.447 E(ANGL)=1287.701 | | E(DIHE)=2301.018 E(IMPR)=297.464 E(VDW )=655.391 E(ELEC)=-17736.288 | | E(HARM)=0.000 E(CDIH)=14.816 E(NCS )=0.000 E(NOE )=30.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.348 E(kin)=25.299 temperature=1.766 | | Etotal =25.091 grad(E)=0.135 E(BOND)=24.651 E(ANGL)=15.227 | | E(DIHE)=5.877 E(IMPR)=9.192 E(VDW )=16.936 E(ELEC)=27.682 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=2.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7199.391 E(kin)=4331.856 temperature=302.384 | | Etotal =-11531.246 grad(E)=27.040 E(BOND)=1540.130 E(ANGL)=1295.814 | | E(DIHE)=2303.721 E(IMPR)=311.877 E(VDW )=628.556 E(ELEC)=-17657.230 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=31.873 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.327 E(kin)=44.060 temperature=3.076 | | Etotal =131.652 grad(E)=0.291 E(BOND)=30.859 E(ANGL)=26.964 | | E(DIHE)=8.270 E(IMPR)=28.058 E(VDW )=36.505 E(ELEC)=88.693 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=3.862 | | 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 595096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7378.698 E(kin)=4318.213 temperature=301.432 | | Etotal =-11696.911 grad(E)=26.736 E(BOND)=1542.811 E(ANGL)=1225.547 | | E(DIHE)=2309.076 E(IMPR)=283.960 E(VDW )=670.826 E(ELEC)=-17779.387 | | E(HARM)=0.000 E(CDIH)=16.968 E(NCS )=0.000 E(NOE )=33.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7363.056 E(kin)=4302.775 temperature=300.354 | | Etotal =-11665.831 grad(E)=26.742 E(BOND)=1523.617 E(ANGL)=1274.803 | | E(DIHE)=2300.252 E(IMPR)=289.198 E(VDW )=680.427 E(ELEC)=-17779.924 | | E(HARM)=0.000 E(CDIH)=11.182 E(NCS )=0.000 E(NOE )=34.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.415 E(kin)=27.382 temperature=1.911 | | Etotal =30.792 grad(E)=0.152 E(BOND)=21.457 E(ANGL)=24.873 | | E(DIHE)=6.133 E(IMPR)=11.308 E(VDW )=14.229 E(ELEC)=24.985 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7253.946 E(kin)=4322.162 temperature=301.708 | | Etotal =-11576.108 grad(E)=26.941 E(BOND)=1534.626 E(ANGL)=1288.810 | | E(DIHE)=2302.565 E(IMPR)=304.317 E(VDW )=645.846 E(ELEC)=-17698.128 | | E(HARM)=0.000 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=32.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.621 E(kin)=41.618 temperature=2.905 | | Etotal =126.079 grad(E)=0.289 E(BOND)=29.136 E(ANGL)=28.090 | | E(DIHE)=7.798 E(IMPR)=26.110 E(VDW )=39.418 E(ELEC)=93.796 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=3.949 | | 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 597465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7397.344 E(kin)=4277.642 temperature=298.600 | | Etotal =-11674.985 grad(E)=26.773 E(BOND)=1566.978 E(ANGL)=1277.427 | | E(DIHE)=2300.465 E(IMPR)=286.909 E(VDW )=746.910 E(ELEC)=-17897.537 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=33.312 | | 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)=-7394.540 E(kin)=4299.051 temperature=300.094 | | Etotal =-11693.591 grad(E)=26.675 E(BOND)=1528.622 E(ANGL)=1248.707 | | E(DIHE)=2301.694 E(IMPR)=294.480 E(VDW )=721.022 E(ELEC)=-17828.441 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=28.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.409 E(kin)=19.036 temperature=1.329 | | Etotal =18.140 grad(E)=0.125 E(BOND)=23.280 E(ANGL)=21.121 | | E(DIHE)=7.421 E(IMPR)=10.401 E(VDW )=23.878 E(ELEC)=33.147 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7289.094 E(kin)=4316.384 temperature=301.304 | | Etotal =-11605.479 grad(E)=26.874 E(BOND)=1533.125 E(ANGL)=1278.785 | | E(DIHE)=2302.347 E(IMPR)=301.858 E(VDW )=664.640 E(ELEC)=-17730.706 | | E(HARM)=0.000 E(CDIH)=12.641 E(NCS )=0.000 E(NOE )=31.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.759 E(kin)=38.598 temperature=2.694 | | Etotal =120.798 grad(E)=0.283 E(BOND)=27.910 E(ANGL)=31.700 | | E(DIHE)=7.715 E(IMPR)=23.590 E(VDW )=48.657 E(ELEC)=100.284 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=4.618 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.01253 0.04047 0.05055 ang. mom. [amu A/ps] : 62214.45927-189580.43289 -20602.88516 kin. ener. [Kcal/mol] : 1.24919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-7626.748 E(kin)=3941.055 temperature=275.105 | | Etotal =-11567.804 grad(E)=27.074 E(BOND)=1541.103 E(ANGL)=1319.941 | | E(DIHE)=2300.465 E(IMPR)=377.451 E(VDW )=746.910 E(ELEC)=-17897.537 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=33.312 | | 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 598971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8133.394 E(kin)=3932.410 temperature=274.501 | | Etotal =-12065.804 grad(E)=25.920 E(BOND)=1502.549 E(ANGL)=1151.184 | | E(DIHE)=2298.583 E(IMPR)=280.596 E(VDW )=716.373 E(ELEC)=-18065.345 | | E(HARM)=0.000 E(CDIH)=17.438 E(NCS )=0.000 E(NOE )=32.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7930.543 E(kin)=4000.538 temperature=279.257 | | Etotal =-11931.081 grad(E)=26.205 E(BOND)=1484.244 E(ANGL)=1195.684 | | E(DIHE)=2297.088 E(IMPR)=292.077 E(VDW )=679.284 E(ELEC)=-17924.167 | | E(HARM)=0.000 E(CDIH)=14.753 E(NCS )=0.000 E(NOE )=29.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.305 E(kin)=41.189 temperature=2.875 | | Etotal =127.586 grad(E)=0.264 E(BOND)=25.302 E(ANGL)=36.861 | | E(DIHE)=5.839 E(IMPR)=18.043 E(VDW )=34.451 E(ELEC)=60.042 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=3.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8176.306 E(kin)=3947.836 temperature=275.578 | | Etotal =-12124.141 grad(E)=25.793 E(BOND)=1482.073 E(ANGL)=1193.821 | | E(DIHE)=2295.710 E(IMPR)=263.637 E(VDW )=872.580 E(ELEC)=-18274.277 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=35.655 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8160.696 E(kin)=3945.462 temperature=275.412 | | Etotal =-12106.158 grad(E)=25.820 E(BOND)=1468.440 E(ANGL)=1180.594 | | E(DIHE)=2295.617 E(IMPR)=269.126 E(VDW )=784.468 E(ELEC)=-18150.048 | | E(HARM)=0.000 E(CDIH)=11.344 E(NCS )=0.000 E(NOE )=34.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.156 E(kin)=22.325 temperature=1.558 | | Etotal =31.067 grad(E)=0.164 E(BOND)=22.618 E(ANGL)=25.003 | | E(DIHE)=4.539 E(IMPR)=12.825 E(VDW )=37.790 E(ELEC)=71.223 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8045.619 E(kin)=3973.000 temperature=277.335 | | Etotal =-12018.620 grad(E)=26.013 E(BOND)=1476.342 E(ANGL)=1188.139 | | E(DIHE)=2296.353 E(IMPR)=280.602 E(VDW )=731.876 E(ELEC)=-18037.107 | | E(HARM)=0.000 E(CDIH)=13.048 E(NCS )=0.000 E(NOE )=32.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.178 E(kin)=43.079 temperature=3.007 | | Etotal =127.611 grad(E)=0.292 E(BOND)=25.265 E(ANGL)=32.386 | | E(DIHE)=5.281 E(IMPR)=19.409 E(VDW )=63.823 E(ELEC)=130.746 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8336.540 E(kin)=3937.471 temperature=274.854 | | Etotal =-12274.012 grad(E)=25.697 E(BOND)=1439.247 E(ANGL)=1136.951 | | E(DIHE)=2298.828 E(IMPR)=277.124 E(VDW )=767.230 E(ELEC)=-18235.064 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=29.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8292.554 E(kin)=3959.269 temperature=276.376 | | Etotal =-12251.823 grad(E)=25.571 E(BOND)=1453.597 E(ANGL)=1161.191 | | E(DIHE)=2302.090 E(IMPR)=274.909 E(VDW )=824.007 E(ELEC)=-18310.895 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=31.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.559 E(kin)=28.701 temperature=2.003 | | Etotal =39.007 grad(E)=0.232 E(BOND)=25.460 E(ANGL)=20.443 | | E(DIHE)=5.485 E(IMPR)=9.985 E(VDW )=38.149 E(ELEC)=27.984 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8127.931 E(kin)=3968.423 temperature=277.015 | | Etotal =-12096.354 grad(E)=25.865 E(BOND)=1468.760 E(ANGL)=1179.156 | | E(DIHE)=2298.265 E(IMPR)=278.704 E(VDW )=762.586 E(ELEC)=-18128.370 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=31.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.517 E(kin)=39.417 temperature=2.751 | | Etotal =153.130 grad(E)=0.344 E(BOND)=27.506 E(ANGL)=31.622 | | E(DIHE)=5.995 E(IMPR)=17.075 E(VDW )=71.323 E(ELEC)=168.271 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=4.787 | | 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 603136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8347.738 E(kin)=3980.750 temperature=277.876 | | Etotal =-12328.489 grad(E)=25.563 E(BOND)=1446.900 E(ANGL)=1152.235 | | E(DIHE)=2286.470 E(IMPR)=273.000 E(VDW )=762.849 E(ELEC)=-18289.301 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=31.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8350.545 E(kin)=3942.320 temperature=275.193 | | Etotal =-12292.865 grad(E)=25.422 E(BOND)=1442.544 E(ANGL)=1155.611 | | E(DIHE)=2293.039 E(IMPR)=280.260 E(VDW )=762.646 E(ELEC)=-18264.403 | | E(HARM)=0.000 E(CDIH)=9.374 E(NCS )=0.000 E(NOE )=28.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.251 E(kin)=26.068 temperature=1.820 | | Etotal =26.793 grad(E)=0.228 E(BOND)=25.776 E(ANGL)=23.968 | | E(DIHE)=5.866 E(IMPR)=11.227 E(VDW )=28.006 E(ELEC)=31.086 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=2.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8183.584 E(kin)=3961.898 temperature=276.560 | | Etotal =-12145.482 grad(E)=25.755 E(BOND)=1462.206 E(ANGL)=1173.270 | | E(DIHE)=2296.959 E(IMPR)=279.093 E(VDW )=762.601 E(ELEC)=-18162.378 | | E(HARM)=0.000 E(CDIH)=11.814 E(NCS )=0.000 E(NOE )=30.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.064 E(kin)=38.248 temperature=2.670 | | Etotal =158.135 grad(E)=0.372 E(BOND)=29.367 E(ANGL)=31.583 | | E(DIHE)=6.378 E(IMPR)=15.832 E(VDW )=63.335 E(ELEC)=157.948 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=4.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.01603 -0.01700 -0.00490 ang. mom. [amu A/ps] : 38036.53430-173833.58559 -98535.89538 kin. ener. [Kcal/mol] : 0.16368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-8628.425 E(kin)=3601.410 temperature=251.396 | | Etotal =-12229.835 grad(E)=26.019 E(BOND)=1423.548 E(ANGL)=1192.163 | | E(DIHE)=2286.470 E(IMPR)=355.078 E(VDW )=762.849 E(ELEC)=-18289.301 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=31.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8962.483 E(kin)=3564.416 temperature=248.813 | | Etotal =-12526.898 grad(E)=25.414 E(BOND)=1415.078 E(ANGL)=1080.701 | | E(DIHE)=2308.172 E(IMPR)=259.010 E(VDW )=813.212 E(ELEC)=-18440.339 | | E(HARM)=0.000 E(CDIH)=10.884 E(NCS )=0.000 E(NOE )=26.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8845.498 E(kin)=3621.434 temperature=252.794 | | Etotal =-12466.932 grad(E)=25.456 E(BOND)=1418.098 E(ANGL)=1121.926 | | E(DIHE)=2295.562 E(IMPR)=274.679 E(VDW )=798.485 E(ELEC)=-18415.850 | | E(HARM)=0.000 E(CDIH)=9.827 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.952 E(kin)=30.880 temperature=2.156 | | Etotal =93.123 grad(E)=0.236 E(BOND)=24.139 E(ANGL)=36.296 | | E(DIHE)=5.743 E(IMPR)=21.860 E(VDW )=24.614 E(ELEC)=61.583 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=2.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9122.199 E(kin)=3592.245 temperature=250.756 | | Etotal =-12714.444 grad(E)=24.779 E(BOND)=1381.017 E(ANGL)=1086.270 | | E(DIHE)=2295.398 E(IMPR)=255.349 E(VDW )=833.448 E(ELEC)=-18608.493 | | E(HARM)=0.000 E(CDIH)=12.718 E(NCS )=0.000 E(NOE )=29.850 | | 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)=-9048.168 E(kin)=3601.215 temperature=251.382 | | Etotal =-12649.383 grad(E)=25.121 E(BOND)=1395.729 E(ANGL)=1079.818 | | E(DIHE)=2299.096 E(IMPR)=263.241 E(VDW )=821.708 E(ELEC)=-18550.107 | | E(HARM)=0.000 E(CDIH)=10.866 E(NCS )=0.000 E(NOE )=30.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.624 E(kin)=22.957 temperature=1.603 | | Etotal =58.784 grad(E)=0.167 E(BOND)=18.952 E(ANGL)=19.934 | | E(DIHE)=4.957 E(IMPR)=6.775 E(VDW )=9.335 E(ELEC)=51.582 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8946.833 E(kin)=3611.324 temperature=252.088 | | Etotal =-12558.157 grad(E)=25.289 E(BOND)=1406.913 E(ANGL)=1100.872 | | E(DIHE)=2297.329 E(IMPR)=268.960 E(VDW )=810.097 E(ELEC)=-18482.978 | | E(HARM)=0.000 E(CDIH)=10.347 E(NCS )=0.000 E(NOE )=30.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.694 E(kin)=29.026 temperature=2.026 | | Etotal =119.941 grad(E)=0.264 E(BOND)=24.414 E(ANGL)=36.065 | | E(DIHE)=5.648 E(IMPR)=17.164 E(VDW )=21.939 E(ELEC)=87.937 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=3.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9210.493 E(kin)=3560.474 temperature=248.538 | | Etotal =-12770.967 grad(E)=25.045 E(BOND)=1422.014 E(ANGL)=1028.339 | | E(DIHE)=2308.411 E(IMPR)=258.759 E(VDW )=851.405 E(ELEC)=-18676.252 | | E(HARM)=0.000 E(CDIH)=8.471 E(NCS )=0.000 E(NOE )=27.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9172.627 E(kin)=3592.288 temperature=250.759 | | Etotal =-12764.914 grad(E)=24.881 E(BOND)=1382.014 E(ANGL)=1064.650 | | E(DIHE)=2296.700 E(IMPR)=263.578 E(VDW )=807.836 E(ELEC)=-18622.847 | | E(HARM)=0.000 E(CDIH)=9.976 E(NCS )=0.000 E(NOE )=33.179 | | 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)=38.809 E(kin)=22.128 temperature=1.545 | | Etotal =41.610 grad(E)=0.161 E(BOND)=21.146 E(ANGL)=22.682 | | E(DIHE)=5.700 E(IMPR)=7.564 E(VDW )=21.772 E(ELEC)=43.370 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9022.097 E(kin)=3604.979 temperature=251.645 | | Etotal =-12627.076 grad(E)=25.153 E(BOND)=1398.614 E(ANGL)=1088.798 | | E(DIHE)=2297.119 E(IMPR)=267.166 E(VDW )=809.343 E(ELEC)=-18529.601 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=31.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.682 E(kin)=28.380 temperature=1.981 | | Etotal =140.240 grad(E)=0.303 E(BOND)=26.157 E(ANGL)=36.472 | | E(DIHE)=5.673 E(IMPR)=14.896 E(VDW )=21.909 E(ELEC)=100.646 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=4.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9234.950 E(kin)=3558.598 temperature=248.407 | | Etotal =-12793.549 grad(E)=24.784 E(BOND)=1394.962 E(ANGL)=1079.060 | | E(DIHE)=2296.681 E(IMPR)=239.486 E(VDW )=911.382 E(ELEC)=-18764.610 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=36.114 | | 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)=-9228.891 E(kin)=3583.663 temperature=250.157 | | Etotal =-12812.555 grad(E)=24.801 E(BOND)=1383.029 E(ANGL)=1062.247 | | E(DIHE)=2294.241 E(IMPR)=250.218 E(VDW )=874.786 E(ELEC)=-18717.605 | | E(HARM)=0.000 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=30.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.952 E(kin)=22.625 temperature=1.579 | | Etotal =24.887 grad(E)=0.144 E(BOND)=23.676 E(ANGL)=14.084 | | E(DIHE)=7.424 E(IMPR)=9.577 E(VDW )=21.798 E(ELEC)=38.025 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9073.796 E(kin)=3599.650 temperature=251.273 | | Etotal =-12673.446 grad(E)=25.065 E(BOND)=1394.717 E(ANGL)=1082.160 | | E(DIHE)=2296.400 E(IMPR)=262.929 E(VDW )=825.704 E(ELEC)=-18576.602 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=31.002 | | 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)=161.328 E(kin)=28.587 temperature=1.996 | | Etotal =146.136 grad(E)=0.312 E(BOND)=26.435 E(ANGL)=34.342 | | E(DIHE)=6.282 E(IMPR)=15.595 E(VDW )=35.802 E(ELEC)=120.772 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=4.409 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.01609 0.01908 -0.03083 ang. mom. [amu A/ps] : 100637.72331 106009.28062 62465.55836 kin. ener. [Kcal/mol] : 0.45180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-9461.655 E(kin)=3241.284 temperature=226.257 | | Etotal =-12702.939 grad(E)=25.432 E(BOND)=1373.477 E(ANGL)=1117.568 | | E(DIHE)=2296.681 E(IMPR)=313.072 E(VDW )=911.382 E(ELEC)=-18764.610 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=36.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9895.315 E(kin)=3239.418 temperature=226.127 | | Etotal =-13134.732 grad(E)=24.154 E(BOND)=1305.796 E(ANGL)=968.111 | | E(DIHE)=2299.023 E(IMPR)=267.050 E(VDW )=828.428 E(ELEC)=-18850.443 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=34.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9718.105 E(kin)=3276.187 temperature=228.694 | | Etotal =-12994.292 grad(E)=24.378 E(BOND)=1332.111 E(ANGL)=1007.644 | | E(DIHE)=2298.845 E(IMPR)=253.210 E(VDW )=856.323 E(ELEC)=-18785.162 | | E(HARM)=0.000 E(CDIH)=11.419 E(NCS )=0.000 E(NOE )=31.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.040 E(kin)=32.234 temperature=2.250 | | Etotal =113.589 grad(E)=0.326 E(BOND)=31.455 E(ANGL)=27.363 | | E(DIHE)=3.885 E(IMPR)=13.089 E(VDW )=22.708 E(ELEC)=50.722 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=4.150 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 610135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9990.585 E(kin)=3282.770 temperature=229.153 | | Etotal =-13273.355 grad(E)=23.729 E(BOND)=1294.284 E(ANGL)=964.750 | | E(DIHE)=2284.020 E(IMPR)=251.821 E(VDW )=919.945 E(ELEC)=-19028.019 | | E(HARM)=0.000 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=31.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9937.607 E(kin)=3235.350 temperature=225.843 | | Etotal =-13172.957 grad(E)=24.046 E(BOND)=1310.868 E(ANGL)=986.716 | | E(DIHE)=2295.425 E(IMPR)=246.386 E(VDW )=895.866 E(ELEC)=-18949.535 | | E(HARM)=0.000 E(CDIH)=10.578 E(NCS )=0.000 E(NOE )=30.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.472 E(kin)=21.811 temperature=1.523 | | Etotal =34.151 grad(E)=0.150 E(BOND)=23.408 E(ANGL)=19.035 | | E(DIHE)=7.848 E(IMPR)=9.315 E(VDW )=38.036 E(ELEC)=55.935 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9827.856 E(kin)=3255.768 temperature=227.268 | | Etotal =-13083.624 grad(E)=24.212 E(BOND)=1321.490 E(ANGL)=997.180 | | E(DIHE)=2297.135 E(IMPR)=249.798 E(VDW )=876.094 E(ELEC)=-18867.349 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=31.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.637 E(kin)=34.268 temperature=2.392 | | Etotal =122.534 grad(E)=0.303 E(BOND)=29.690 E(ANGL)=25.788 | | E(DIHE)=6.424 E(IMPR)=11.861 E(VDW )=37.042 E(ELEC)=98.007 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=4.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10039.983 E(kin)=3267.736 temperature=228.104 | | Etotal =-13307.719 grad(E)=23.723 E(BOND)=1301.875 E(ANGL)=938.697 | | E(DIHE)=2296.218 E(IMPR)=241.886 E(VDW )=972.218 E(ELEC)=-19095.404 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=32.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10013.389 E(kin)=3229.076 temperature=225.405 | | Etotal =-13242.466 grad(E)=23.921 E(BOND)=1304.479 E(ANGL)=974.698 | | E(DIHE)=2293.300 E(IMPR)=243.238 E(VDW )=969.066 E(ELEC)=-19067.732 | | E(HARM)=0.000 E(CDIH)=10.425 E(NCS )=0.000 E(NOE )=30.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.903 E(kin)=19.702 temperature=1.375 | | Etotal =23.579 grad(E)=0.169 E(BOND)=16.602 E(ANGL)=14.405 | | E(DIHE)=4.011 E(IMPR)=8.972 E(VDW )=31.706 E(ELEC)=43.365 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=3.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9889.700 E(kin)=3246.871 temperature=226.647 | | Etotal =-13136.571 grad(E)=24.115 E(BOND)=1315.819 E(ANGL)=989.686 | | E(DIHE)=2295.857 E(IMPR)=247.611 E(VDW )=907.085 E(ELEC)=-18934.143 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=30.705 | | 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)=145.759 E(kin)=32.720 temperature=2.284 | | Etotal =125.706 grad(E)=0.299 E(BOND)=27.274 E(ANGL)=24.997 | | E(DIHE)=6.012 E(IMPR)=11.410 E(VDW )=56.309 E(ELEC)=126.307 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=4.051 | | 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 612866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10049.440 E(kin)=3225.319 temperature=225.143 | | Etotal =-13274.760 grad(E)=23.880 E(BOND)=1320.208 E(ANGL)=979.799 | | E(DIHE)=2293.032 E(IMPR)=243.043 E(VDW )=882.975 E(ELEC)=-19033.837 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=28.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10055.626 E(kin)=3223.623 temperature=225.024 | | Etotal =-13279.249 grad(E)=23.829 E(BOND)=1309.004 E(ANGL)=977.968 | | E(DIHE)=2295.622 E(IMPR)=247.761 E(VDW )=945.338 E(ELEC)=-19097.310 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=32.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.664 E(kin)=30.700 temperature=2.143 | | Etotal =34.853 grad(E)=0.172 E(BOND)=19.991 E(ANGL)=23.957 | | E(DIHE)=6.765 E(IMPR)=11.842 E(VDW )=35.677 E(ELEC)=45.970 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=4.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9931.182 E(kin)=3241.059 temperature=226.242 | | Etotal =-13172.241 grad(E)=24.044 E(BOND)=1314.116 E(ANGL)=986.757 | | E(DIHE)=2295.798 E(IMPR)=247.649 E(VDW )=916.648 E(ELEC)=-18974.935 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=31.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.687 E(kin)=33.762 temperature=2.357 | | Etotal =126.380 grad(E)=0.300 E(BOND)=25.817 E(ANGL)=25.256 | | E(DIHE)=6.209 E(IMPR)=11.520 E(VDW )=54.503 E(ELEC)=132.232 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.02230 0.01038 -0.00065 ang. mom. [amu A/ps] : 866.56458 45488.43910 -99938.31985 kin. ener. [Kcal/mol] : 0.17386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-10407.102 E(kin)=2836.778 temperature=198.021 | | Etotal =-13243.880 grad(E)=24.017 E(BOND)=1299.306 E(ANGL)=1016.293 | | E(DIHE)=2293.032 E(IMPR)=258.330 E(VDW )=882.975 E(ELEC)=-19033.837 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=28.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10765.993 E(kin)=2887.986 temperature=201.595 | | Etotal =-13653.980 grad(E)=22.894 E(BOND)=1286.475 E(ANGL)=877.236 | | E(DIHE)=2293.257 E(IMPR)=221.427 E(VDW )=990.147 E(ELEC)=-19361.847 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=30.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10601.831 E(kin)=2909.675 temperature=203.109 | | Etotal =-13511.506 grad(E)=23.299 E(BOND)=1264.096 E(ANGL)=942.020 | | E(DIHE)=2293.012 E(IMPR)=231.654 E(VDW )=910.999 E(ELEC)=-19192.605 | | E(HARM)=0.000 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=30.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.293 E(kin)=24.211 temperature=1.690 | | Etotal =101.726 grad(E)=0.248 E(BOND)=22.454 E(ANGL)=32.357 | | E(DIHE)=4.440 E(IMPR)=8.489 E(VDW )=29.107 E(ELEC)=91.560 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=2.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10838.416 E(kin)=2832.729 temperature=197.738 | | Etotal =-13671.145 grad(E)=23.153 E(BOND)=1285.394 E(ANGL)=953.230 | | E(DIHE)=2268.293 E(IMPR)=215.510 E(VDW )=1127.020 E(ELEC)=-19560.652 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=30.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10831.797 E(kin)=2873.071 temperature=200.554 | | Etotal =-13704.868 grad(E)=22.891 E(BOND)=1257.720 E(ANGL)=904.779 | | E(DIHE)=2282.212 E(IMPR)=219.208 E(VDW )=1065.302 E(ELEC)=-19472.768 | | E(HARM)=0.000 E(CDIH)=9.820 E(NCS )=0.000 E(NOE )=28.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.423 E(kin)=26.396 temperature=1.843 | | Etotal =26.130 grad(E)=0.206 E(BOND)=20.041 E(ANGL)=15.930 | | E(DIHE)=4.938 E(IMPR)=8.993 E(VDW )=42.687 E(ELEC)=47.247 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=2.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10716.814 E(kin)=2891.373 temperature=201.832 | | Etotal =-13608.187 grad(E)=23.095 E(BOND)=1260.908 E(ANGL)=923.399 | | E(DIHE)=2287.612 E(IMPR)=225.431 E(VDW )=988.150 E(ELEC)=-19332.687 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=29.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.223 E(kin)=31.248 temperature=2.181 | | Etotal =121.913 grad(E)=0.306 E(BOND)=21.519 E(ANGL)=31.577 | | E(DIHE)=7.156 E(IMPR)=10.733 E(VDW )=85.364 E(ELEC)=157.894 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=2.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10921.146 E(kin)=2885.668 temperature=201.434 | | Etotal =-13806.814 grad(E)=22.481 E(BOND)=1260.718 E(ANGL)=887.924 | | E(DIHE)=2283.581 E(IMPR)=221.490 E(VDW )=1058.549 E(ELEC)=-19563.485 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=32.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10862.392 E(kin)=2876.265 temperature=200.777 | | Etotal =-13738.657 grad(E)=22.803 E(BOND)=1249.948 E(ANGL)=902.058 | | E(DIHE)=2278.804 E(IMPR)=222.113 E(VDW )=1096.186 E(ELEC)=-19529.599 | | E(HARM)=0.000 E(CDIH)=12.205 E(NCS )=0.000 E(NOE )=29.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.067 E(kin)=19.482 temperature=1.360 | | Etotal =36.127 grad(E)=0.191 E(BOND)=21.445 E(ANGL)=17.786 | | E(DIHE)=5.944 E(IMPR)=7.418 E(VDW )=23.037 E(ELEC)=18.969 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=3.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10765.340 E(kin)=2886.337 temperature=201.480 | | Etotal =-13651.677 grad(E)=22.998 E(BOND)=1257.255 E(ANGL)=916.285 | | E(DIHE)=2284.676 E(IMPR)=224.325 E(VDW )=1024.162 E(ELEC)=-19398.324 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=29.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.570 E(kin)=28.778 temperature=2.009 | | Etotal =118.854 grad(E)=0.306 E(BOND)=22.107 E(ANGL)=29.519 | | E(DIHE)=7.947 E(IMPR)=9.879 E(VDW )=87.342 E(ELEC)=159.239 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10897.713 E(kin)=2904.809 temperature=202.770 | | Etotal =-13802.522 grad(E)=22.449 E(BOND)=1261.880 E(ANGL)=888.632 | | E(DIHE)=2298.584 E(IMPR)=213.804 E(VDW )=1007.171 E(ELEC)=-19516.233 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=31.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10907.917 E(kin)=2862.717 temperature=199.831 | | Etotal =-13770.634 grad(E)=22.674 E(BOND)=1237.087 E(ANGL)=894.907 | | E(DIHE)=2295.874 E(IMPR)=221.038 E(VDW )=995.215 E(ELEC)=-19455.717 | | E(HARM)=0.000 E(CDIH)=10.217 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 50 steps ----------------------- | E(kin)+E(total)=27.789 E(kin)=26.327 temperature=1.838 | | Etotal =35.472 grad(E)=0.139 E(BOND)=20.411 E(ANGL)=14.598 | | E(DIHE)=7.838 E(IMPR)=6.031 E(VDW )=27.025 E(ELEC)=40.141 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10800.984 E(kin)=2880.432 temperature=201.068 | | Etotal =-13681.416 grad(E)=22.917 E(BOND)=1252.213 E(ANGL)=910.941 | | E(DIHE)=2287.476 E(IMPR)=223.503 E(VDW )=1016.926 E(ELEC)=-19412.672 | | E(HARM)=0.000 E(CDIH)=10.228 E(NCS )=0.000 E(NOE )=29.970 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.854 E(kin)=29.984 temperature=2.093 | | Etotal =116.459 grad(E)=0.308 E(BOND)=23.387 E(ANGL)=28.151 | | E(DIHE)=9.286 E(IMPR)=9.182 E(VDW )=77.854 E(ELEC)=141.556 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=3.210 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.03558 -0.00210 -0.00104 ang. mom. [amu A/ps] : 65549.72833 226420.62068 -61958.38439 kin. ener. [Kcal/mol] : 0.36509 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-11326.697 E(kin)=2454.245 temperature=171.318 | | Etotal =-13780.942 grad(E)=22.490 E(BOND)=1243.113 E(ANGL)=921.270 | | E(DIHE)=2298.584 E(IMPR)=221.512 E(VDW )=1007.171 E(ELEC)=-19516.233 | | E(HARM)=0.000 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=31.384 | | 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 620535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11608.003 E(kin)=2542.869 temperature=177.504 | | Etotal =-14150.871 grad(E)=21.534 E(BOND)=1178.800 E(ANGL)=819.692 | | E(DIHE)=2295.676 E(IMPR)=212.914 E(VDW )=1058.730 E(ELEC)=-19761.609 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=34.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11482.272 E(kin)=2543.373 temperature=177.540 | | Etotal =-14025.645 grad(E)=21.634 E(BOND)=1175.780 E(ANGL)=842.661 | | E(DIHE)=2299.103 E(IMPR)=212.368 E(VDW )=1015.176 E(ELEC)=-19610.461 | | E(HARM)=0.000 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=28.630 | | 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)=94.163 E(kin)=25.465 temperature=1.778 | | Etotal =91.097 grad(E)=0.375 E(BOND)=40.338 E(ANGL)=26.456 | | E(DIHE)=4.576 E(IMPR)=6.554 E(VDW )=15.258 E(ELEC)=84.605 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=4.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11657.359 E(kin)=2518.185 temperature=175.781 | | Etotal =-14175.544 grad(E)=21.149 E(BOND)=1147.831 E(ANGL)=829.573 | | E(DIHE)=2268.534 E(IMPR)=212.907 E(VDW )=1135.371 E(ELEC)=-19805.727 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=28.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11667.062 E(kin)=2511.769 temperature=175.334 | | Etotal =-14178.831 grad(E)=21.278 E(BOND)=1155.719 E(ANGL)=819.035 | | E(DIHE)=2285.216 E(IMPR)=211.876 E(VDW )=1124.805 E(ELEC)=-19819.296 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=32.784 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.160 E(kin)=25.952 temperature=1.812 | | Etotal =25.421 grad(E)=0.229 E(BOND)=37.784 E(ANGL)=15.823 | | E(DIHE)=8.253 E(IMPR)=7.890 E(VDW )=31.220 E(ELEC)=47.824 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11574.667 E(kin)=2527.571 temperature=176.437 | | Etotal =-14102.238 grad(E)=21.456 E(BOND)=1165.750 E(ANGL)=830.848 | | E(DIHE)=2292.159 E(IMPR)=212.122 E(VDW )=1069.990 E(ELEC)=-19714.878 | | E(HARM)=0.000 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=30.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.690 E(kin)=30.177 temperature=2.107 | | Etotal =101.681 grad(E)=0.358 E(BOND)=40.349 E(ANGL)=24.793 | | E(DIHE)=9.630 E(IMPR)=7.257 E(VDW )=60.070 E(ELEC)=125.002 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=4.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11662.257 E(kin)=2519.538 temperature=175.876 | | Etotal =-14181.795 grad(E)=21.261 E(BOND)=1140.628 E(ANGL)=805.128 | | E(DIHE)=2284.068 E(IMPR)=200.160 E(VDW )=1060.682 E(ELEC)=-19711.263 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=29.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11666.980 E(kin)=2507.989 temperature=175.070 | | Etotal =-14174.970 grad(E)=21.288 E(BOND)=1158.394 E(ANGL)=819.397 | | E(DIHE)=2278.311 E(IMPR)=206.431 E(VDW )=1083.676 E(ELEC)=-19760.303 | | E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=28.704 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.080 E(kin)=16.844 temperature=1.176 | | Etotal =17.910 grad(E)=0.168 E(BOND)=44.241 E(ANGL)=18.896 | | E(DIHE)=4.396 E(IMPR)=6.170 E(VDW )=18.767 E(ELEC)=38.388 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=2.322 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11605.438 E(kin)=2521.044 temperature=175.981 | | Etotal =-14126.482 grad(E)=21.400 E(BOND)=1163.298 E(ANGL)=827.031 | | E(DIHE)=2287.543 E(IMPR)=210.225 E(VDW )=1074.552 E(ELEC)=-19730.020 | | E(HARM)=0.000 E(CDIH)=10.850 E(NCS )=0.000 E(NOE )=30.039 | | 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)=103.394 E(kin)=28.052 temperature=1.958 | | Etotal =90.416 grad(E)=0.318 E(BOND)=41.831 E(ANGL)=23.621 | | E(DIHE)=10.530 E(IMPR)=7.416 E(VDW )=50.642 E(ELEC)=106.615 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=4.078 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11712.505 E(kin)=2466.914 temperature=172.202 | | Etotal =-14179.419 grad(E)=21.640 E(BOND)=1146.823 E(ANGL)=869.410 | | E(DIHE)=2281.999 E(IMPR)=215.473 E(VDW )=1063.261 E(ELEC)=-19788.606 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=24.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11683.733 E(kin)=2512.523 temperature=175.386 | | Etotal =-14196.256 grad(E)=21.212 E(BOND)=1155.143 E(ANGL)=822.504 | | E(DIHE)=2285.054 E(IMPR)=209.701 E(VDW )=1055.034 E(ELEC)=-19759.560 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=27.389 | | 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)=16.244 E(kin)=15.528 temperature=1.084 | | Etotal =22.708 grad(E)=0.182 E(BOND)=38.585 E(ANGL)=18.611 | | E(DIHE)=4.394 E(IMPR)=7.293 E(VDW )=4.549 E(ELEC)=44.043 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11625.012 E(kin)=2518.914 temperature=175.832 | | Etotal =-14143.925 grad(E)=21.353 E(BOND)=1161.259 E(ANGL)=825.899 | | E(DIHE)=2286.921 E(IMPR)=210.094 E(VDW )=1069.673 E(ELEC)=-19737.405 | | E(HARM)=0.000 E(CDIH)=10.257 E(NCS )=0.000 E(NOE )=29.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.089 E(kin)=25.769 temperature=1.799 | | Etotal =84.694 grad(E)=0.301 E(BOND)=41.195 E(ANGL)=22.559 | | E(DIHE)=9.442 E(IMPR)=7.389 E(VDW )=44.722 E(ELEC)=95.779 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=4.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.00195 0.01043 0.00980 ang. mom. [amu A/ps] : -3784.03653 191664.54051 -55320.93086 kin. ener. [Kcal/mol] : 0.05989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-11973.016 E(kin)=2176.975 temperature=151.963 | | Etotal =-14149.991 grad(E)=21.769 E(BOND)=1137.046 E(ANGL)=902.965 | | E(DIHE)=2281.999 E(IMPR)=221.123 E(VDW )=1063.261 E(ELEC)=-19788.606 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=24.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12407.927 E(kin)=2139.948 temperature=149.379 | | Etotal =-14547.875 grad(E)=20.097 E(BOND)=1051.592 E(ANGL)=752.123 | | E(DIHE)=2280.420 E(IMPR)=200.898 E(VDW )=1133.484 E(ELEC)=-20001.648 | | E(HARM)=0.000 E(CDIH)=9.838 E(NCS )=0.000 E(NOE )=25.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12265.052 E(kin)=2200.366 temperature=153.596 | | Etotal =-14465.417 grad(E)=20.365 E(BOND)=1101.861 E(ANGL)=761.492 | | E(DIHE)=2281.213 E(IMPR)=202.400 E(VDW )=1049.083 E(ELEC)=-19900.147 | | E(HARM)=0.000 E(CDIH)=9.760 E(NCS )=0.000 E(NOE )=28.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.969 E(kin)=37.748 temperature=2.635 | | Etotal =102.774 grad(E)=0.393 E(BOND)=25.692 E(ANGL)=32.461 | | E(DIHE)=3.620 E(IMPR)=9.409 E(VDW )=39.081 E(ELEC)=75.969 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=2.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12493.196 E(kin)=2175.785 temperature=151.880 | | Etotal =-14668.981 grad(E)=19.667 E(BOND)=1057.855 E(ANGL)=735.726 | | E(DIHE)=2279.856 E(IMPR)=181.071 E(VDW )=1208.007 E(ELEC)=-20168.474 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=28.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12442.260 E(kin)=2160.057 temperature=150.782 | | Etotal =-14602.317 grad(E)=20.018 E(BOND)=1092.921 E(ANGL)=731.096 | | E(DIHE)=2282.200 E(IMPR)=188.906 E(VDW )=1153.971 E(ELEC)=-20092.727 | | E(HARM)=0.000 E(CDIH)=10.999 E(NCS )=0.000 E(NOE )=30.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.577 E(kin)=15.469 temperature=1.080 | | Etotal =38.350 grad(E)=0.241 E(BOND)=20.373 E(ANGL)=14.547 | | E(DIHE)=4.749 E(IMPR)=6.940 E(VDW )=22.714 E(ELEC)=50.771 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12353.656 E(kin)=2180.211 temperature=152.189 | | Etotal =-14533.867 grad(E)=20.192 E(BOND)=1097.391 E(ANGL)=746.294 | | E(DIHE)=2281.707 E(IMPR)=195.653 E(VDW )=1101.527 E(ELEC)=-19996.437 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=29.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.726 E(kin)=35.189 temperature=2.456 | | Etotal =103.451 grad(E)=0.369 E(BOND)=23.612 E(ANGL)=29.388 | | E(DIHE)=4.251 E(IMPR)=10.671 E(VDW )=61.417 E(ELEC)=115.958 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=2.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12572.556 E(kin)=2145.155 temperature=149.742 | | Etotal =-14717.711 grad(E)=19.981 E(BOND)=1081.013 E(ANGL)=727.086 | | E(DIHE)=2288.130 E(IMPR)=205.982 E(VDW )=1186.105 E(ELEC)=-20240.853 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=23.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12522.358 E(kin)=2158.571 temperature=150.679 | | Etotal =-14680.930 grad(E)=19.836 E(BOND)=1080.468 E(ANGL)=734.263 | | E(DIHE)=2288.839 E(IMPR)=187.784 E(VDW )=1211.215 E(ELEC)=-20224.750 | | E(HARM)=0.000 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=30.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.390 E(kin)=16.519 temperature=1.153 | | Etotal =32.921 grad(E)=0.195 E(BOND)=17.791 E(ANGL)=12.210 | | E(DIHE)=4.698 E(IMPR)=6.686 E(VDW )=13.603 E(ELEC)=18.682 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12409.890 E(kin)=2172.998 temperature=151.686 | | Etotal =-14582.888 grad(E)=20.073 E(BOND)=1091.750 E(ANGL)=742.284 | | E(DIHE)=2284.084 E(IMPR)=193.030 E(VDW )=1138.090 E(ELEC)=-20072.542 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=29.976 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.850 E(kin)=31.946 temperature=2.230 | | Etotal =110.915 grad(E)=0.363 E(BOND)=23.256 E(ANGL)=25.644 | | E(DIHE)=5.541 E(IMPR)=10.226 E(VDW )=72.457 E(ELEC)=143.750 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=2.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12508.052 E(kin)=2138.194 temperature=149.256 | | Etotal =-14646.245 grad(E)=20.121 E(BOND)=1059.813 E(ANGL)=735.469 | | E(DIHE)=2297.749 E(IMPR)=192.704 E(VDW )=1211.749 E(ELEC)=-20184.885 | | E(HARM)=0.000 E(CDIH)=11.056 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)=-12538.752 E(kin)=2140.866 temperature=149.443 | | Etotal =-14679.618 grad(E)=19.767 E(BOND)=1079.510 E(ANGL)=726.119 | | E(DIHE)=2294.168 E(IMPR)=191.956 E(VDW )=1184.611 E(ELEC)=-20191.323 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=26.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.166 E(kin)=15.665 temperature=1.094 | | Etotal =23.106 grad(E)=0.205 E(BOND)=16.569 E(ANGL)=11.451 | | E(DIHE)=3.080 E(IMPR)=6.461 E(VDW )=11.960 E(ELEC)=22.272 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12442.105 E(kin)=2164.965 temperature=151.125 | | Etotal =-14607.070 grad(E)=19.997 E(BOND)=1088.690 E(ANGL)=738.243 | | E(DIHE)=2286.605 E(IMPR)=192.762 E(VDW )=1149.720 E(ELEC)=-20102.237 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=29.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.043 E(kin)=31.943 temperature=2.230 | | Etotal =105.425 grad(E)=0.356 E(BOND)=22.413 E(ANGL)=23.979 | | E(DIHE)=6.668 E(IMPR)=9.438 E(VDW )=66.175 E(ELEC)=135.158 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : 0.01788 -0.00666 0.01319 ang. mom. [amu A/ps] : -40123.26359 85876.13563 -40750.42700 kin. ener. [Kcal/mol] : 0.15447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-12788.580 E(kin)=1823.225 temperature=127.270 | | Etotal =-14611.805 grad(E)=20.328 E(BOND)=1059.813 E(ANGL)=764.210 | | E(DIHE)=2297.749 E(IMPR)=198.404 E(VDW )=1211.749 E(ELEC)=-20184.885 | | E(HARM)=0.000 E(CDIH)=11.056 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 | ------------------------------------------------------------------------------- NBONDS: found 625931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13229.103 E(kin)=1813.777 temperature=126.610 | | Etotal =-15042.879 grad(E)=18.402 E(BOND)=991.244 E(ANGL)=649.030 | | E(DIHE)=2296.678 E(IMPR)=177.575 E(VDW )=1207.619 E(ELEC)=-20400.013 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=28.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13080.429 E(kin)=1843.730 temperature=128.701 | | Etotal =-14924.159 grad(E)=18.783 E(BOND)=1015.882 E(ANGL)=658.176 | | E(DIHE)=2299.584 E(IMPR)=174.948 E(VDW )=1180.192 E(ELEC)=-20288.524 | | E(HARM)=0.000 E(CDIH)=9.632 E(NCS )=0.000 E(NOE )=25.951 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.268 E(kin)=35.064 temperature=2.448 | | Etotal =102.028 grad(E)=0.429 E(BOND)=21.908 E(ANGL)=21.501 | | E(DIHE)=3.791 E(IMPR)=6.606 E(VDW )=21.719 E(ELEC)=56.708 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=2.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13330.825 E(kin)=1818.916 temperature=126.969 | | Etotal =-15149.741 grad(E)=17.652 E(BOND)=980.972 E(ANGL)=663.033 | | E(DIHE)=2277.064 E(IMPR)=157.055 E(VDW )=1261.363 E(ELEC)=-20523.165 | | E(HARM)=0.000 E(CDIH)=7.696 E(NCS )=0.000 E(NOE )=26.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13284.528 E(kin)=1802.567 temperature=125.828 | | Etotal =-15087.094 grad(E)=18.250 E(BOND)=994.437 E(ANGL)=644.341 | | E(DIHE)=2289.646 E(IMPR)=165.734 E(VDW )=1268.689 E(ELEC)=-20487.369 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=28.992 | | 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)=22.926 E(kin)=18.669 temperature=1.303 | | Etotal =27.058 grad(E)=0.209 E(BOND)=13.221 E(ANGL)=14.865 | | E(DIHE)=7.571 E(IMPR)=4.838 E(VDW )=32.094 E(ELEC)=44.726 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=2.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13182.478 E(kin)=1823.148 temperature=127.265 | | Etotal =-15005.626 grad(E)=18.516 E(BOND)=1005.160 E(ANGL)=651.259 | | E(DIHE)=2294.615 E(IMPR)=170.341 E(VDW )=1224.440 E(ELEC)=-20387.946 | | E(HARM)=0.000 E(CDIH)=9.033 E(NCS )=0.000 E(NOE )=27.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.426 E(kin)=34.823 temperature=2.431 | | Etotal =110.489 grad(E)=0.430 E(BOND)=21.032 E(ANGL)=19.736 | | E(DIHE)=7.780 E(IMPR)=7.399 E(VDW )=52.046 E(ELEC)=111.772 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=3.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13311.661 E(kin)=1793.632 temperature=125.204 | | Etotal =-15105.293 grad(E)=17.948 E(BOND)=976.091 E(ANGL)=642.959 | | E(DIHE)=2288.605 E(IMPR)=179.705 E(VDW )=1261.406 E(ELEC)=-20490.219 | | E(HARM)=0.000 E(CDIH)=8.780 E(NCS )=0.000 E(NOE )=27.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13321.579 E(kin)=1788.254 temperature=124.829 | | Etotal =-15109.833 grad(E)=18.143 E(BOND)=989.200 E(ANGL)=638.215 | | E(DIHE)=2281.762 E(IMPR)=169.435 E(VDW )=1245.106 E(ELEC)=-20470.161 | | E(HARM)=0.000 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=27.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.168 E(kin)=17.793 temperature=1.242 | | Etotal =19.216 grad(E)=0.281 E(BOND)=13.324 E(ANGL)=14.021 | | E(DIHE)=3.835 E(IMPR)=7.206 E(VDW )=19.492 E(ELEC)=22.570 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13228.845 E(kin)=1811.517 temperature=126.453 | | Etotal =-15040.362 grad(E)=18.392 E(BOND)=999.840 E(ANGL)=646.911 | | E(DIHE)=2290.331 E(IMPR)=170.039 E(VDW )=1231.329 E(ELEC)=-20415.351 | | E(HARM)=0.000 E(CDIH)=9.223 E(NCS )=0.000 E(NOE )=27.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.734 E(kin)=34.417 temperature=2.402 | | Etotal =103.319 grad(E)=0.425 E(BOND)=20.265 E(ANGL)=19.053 | | E(DIHE)=9.054 E(IMPR)=7.347 E(VDW )=45.027 E(ELEC)=100.002 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=3.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13287.645 E(kin)=1794.233 temperature=125.246 | | Etotal =-15081.878 grad(E)=18.297 E(BOND)=964.256 E(ANGL)=663.329 | | E(DIHE)=2278.762 E(IMPR)=184.799 E(VDW )=1202.012 E(ELEC)=-20405.265 | | E(HARM)=0.000 E(CDIH)=8.750 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13308.623 E(kin)=1788.110 temperature=124.819 | | Etotal =-15096.733 grad(E)=18.183 E(BOND)=990.219 E(ANGL)=640.819 | | E(DIHE)=2281.119 E(IMPR)=179.828 E(VDW )=1210.672 E(ELEC)=-20437.849 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=28.970 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.974 E(kin)=13.421 temperature=0.937 | | Etotal =15.660 grad(E)=0.132 E(BOND)=11.231 E(ANGL)=12.841 | | E(DIHE)=4.133 E(IMPR)=6.650 E(VDW )=16.849 E(ELEC)=20.133 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=2.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13248.790 E(kin)=1805.665 temperature=126.044 | | Etotal =-15054.455 grad(E)=18.339 E(BOND)=997.435 E(ANGL)=645.388 | | E(DIHE)=2288.028 E(IMPR)=172.486 E(VDW )=1226.165 E(ELEC)=-20420.976 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=27.730 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.423 E(kin)=32.189 temperature=2.247 | | Etotal =93.076 grad(E)=0.385 E(BOND)=18.892 E(ANGL)=17.901 | | E(DIHE)=9.036 E(IMPR)=8.338 E(VDW )=40.884 E(ELEC)=87.730 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=3.374 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.00301 -0.01117 0.00183 ang. mom. [amu A/ps] : -63245.35275 34038.56382 62199.98985 kin. ener. [Kcal/mol] : 0.03939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-13613.930 E(kin)=1442.727 temperature=100.709 | | Etotal =-15056.657 grad(E)=18.432 E(BOND)=964.256 E(ANGL)=688.550 | | E(DIHE)=2278.762 E(IMPR)=184.799 E(VDW )=1202.012 E(ELEC)=-20405.265 | | E(HARM)=0.000 E(CDIH)=8.750 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 | ------------------------------------------------------------------------------- NBONDS: found 629777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14026.151 E(kin)=1470.683 temperature=102.661 | | Etotal =-15496.834 grad(E)=16.440 E(BOND)=894.211 E(ANGL)=547.702 | | E(DIHE)=2286.670 E(IMPR)=164.066 E(VDW )=1250.350 E(ELEC)=-20670.269 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=21.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13872.743 E(kin)=1482.972 temperature=103.519 | | Etotal =-15355.716 grad(E)=16.971 E(BOND)=921.669 E(ANGL)=576.518 | | E(DIHE)=2283.229 E(IMPR)=171.684 E(VDW )=1204.810 E(ELEC)=-20551.101 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=27.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.656 E(kin)=27.753 temperature=1.937 | | Etotal =103.006 grad(E)=0.436 E(BOND)=16.053 E(ANGL)=30.116 | | E(DIHE)=5.542 E(IMPR)=8.258 E(VDW )=22.881 E(ELEC)=79.949 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14099.316 E(kin)=1448.818 temperature=101.134 | | Etotal =-15548.134 grad(E)=15.998 E(BOND)=897.612 E(ANGL)=563.640 | | E(DIHE)=2279.253 E(IMPR)=152.132 E(VDW )=1365.774 E(ELEC)=-20837.372 | | E(HARM)=0.000 E(CDIH)=7.211 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14070.905 E(kin)=1440.661 temperature=100.565 | | Etotal =-15511.567 grad(E)=16.418 E(BOND)=901.116 E(ANGL)=552.608 | | E(DIHE)=2283.726 E(IMPR)=156.005 E(VDW )=1315.344 E(ELEC)=-20754.768 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=25.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.310 E(kin)=11.535 temperature=0.805 | | Etotal =16.515 grad(E)=0.211 E(BOND)=9.781 E(ANGL)=11.273 | | E(DIHE)=3.396 E(IMPR)=4.143 E(VDW )=36.297 E(ELEC)=46.574 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13971.824 E(kin)=1461.817 temperature=102.042 | | Etotal =-15433.641 grad(E)=16.695 E(BOND)=911.393 E(ANGL)=564.563 | | E(DIHE)=2283.477 E(IMPR)=163.845 E(VDW )=1260.077 E(ELEC)=-20652.934 | | E(HARM)=0.000 E(CDIH)=9.150 E(NCS )=0.000 E(NOE )=26.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.588 E(kin)=29.987 temperature=2.093 | | Etotal =107.303 grad(E)=0.440 E(BOND)=16.802 E(ANGL)=25.689 | | E(DIHE)=4.602 E(IMPR)=10.205 E(VDW )=63.047 E(ELEC)=121.040 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=3.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14098.790 E(kin)=1422.855 temperature=99.322 | | Etotal =-15521.644 grad(E)=16.519 E(BOND)=892.835 E(ANGL)=554.511 | | E(DIHE)=2282.347 E(IMPR)=159.680 E(VDW )=1284.578 E(ELEC)=-20727.242 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=25.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14099.849 E(kin)=1432.368 temperature=99.986 | | Etotal =-15532.217 grad(E)=16.350 E(BOND)=901.179 E(ANGL)=554.304 | | E(DIHE)=2282.315 E(IMPR)=153.212 E(VDW )=1327.309 E(ELEC)=-20785.719 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=27.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.778 E(kin)=11.400 temperature=0.796 | | Etotal =12.136 grad(E)=0.187 E(BOND)=8.870 E(ANGL)=11.167 | | E(DIHE)=2.747 E(IMPR)=3.698 E(VDW )=24.747 E(ELEC)=30.447 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14014.499 E(kin)=1452.001 temperature=101.357 | | Etotal =-15466.500 grad(E)=16.580 E(BOND)=907.988 E(ANGL)=561.143 | | E(DIHE)=2283.090 E(IMPR)=160.300 E(VDW )=1282.487 E(ELEC)=-20697.196 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=27.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.974 E(kin)=28.905 temperature=2.018 | | Etotal =99.420 grad(E)=0.409 E(BOND)=15.414 E(ANGL)=22.470 | | E(DIHE)=4.115 E(IMPR)=9.955 E(VDW )=62.117 E(ELEC)=118.297 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=3.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14070.731 E(kin)=1420.315 temperature=99.145 | | Etotal =-15491.047 grad(E)=16.507 E(BOND)=897.420 E(ANGL)=560.960 | | E(DIHE)=2282.824 E(IMPR)=156.987 E(VDW )=1303.220 E(ELEC)=-20729.304 | | E(HARM)=0.000 E(CDIH)=8.828 E(NCS )=0.000 E(NOE )=28.019 | | 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)=-14080.701 E(kin)=1429.186 temperature=99.764 | | Etotal =-15509.887 grad(E)=16.373 E(BOND)=896.895 E(ANGL)=553.446 | | E(DIHE)=2285.695 E(IMPR)=155.955 E(VDW )=1289.126 E(ELEC)=-20725.766 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=25.203 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.097 E(kin)=9.467 temperature=0.661 | | Etotal =11.169 grad(E)=0.138 E(BOND)=12.151 E(ANGL)=8.928 | | E(DIHE)=3.144 E(IMPR)=4.868 E(VDW )=7.210 E(ELEC)=8.371 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=1.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14031.050 E(kin)=1446.297 temperature=100.958 | | Etotal =-15477.347 grad(E)=16.528 E(BOND)=905.215 E(ANGL)=559.219 | | E(DIHE)=2283.741 E(IMPR)=159.214 E(VDW )=1284.147 E(ELEC)=-20704.338 | | E(HARM)=0.000 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=26.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.200 E(kin)=27.324 temperature=1.907 | | Etotal =88.303 grad(E)=0.372 E(BOND)=15.433 E(ANGL)=20.241 | | E(DIHE)=4.055 E(IMPR)=9.154 E(VDW )=53.993 E(ELEC)=103.277 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=3.248 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.00504 -0.01699 0.00609 ang. mom. [amu A/ps] : -20586.40475 -74194.95670 -56431.88047 kin. ener. [Kcal/mol] : 0.10082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-14427.238 E(kin)=1063.809 temperature=74.259 | | Etotal =-15491.047 grad(E)=16.507 E(BOND)=897.420 E(ANGL)=560.960 | | E(DIHE)=2282.824 E(IMPR)=156.987 E(VDW )=1303.220 E(ELEC)=-20729.304 | | E(HARM)=0.000 E(CDIH)=8.828 E(NCS )=0.000 E(NOE )=28.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14834.901 E(kin)=1080.041 temperature=75.392 | | Etotal =-15914.942 grad(E)=14.488 E(BOND)=820.368 E(ANGL)=484.325 | | E(DIHE)=2276.189 E(IMPR)=134.895 E(VDW )=1303.049 E(ELEC)=-20964.858 | | E(HARM)=0.000 E(CDIH)=8.514 E(NCS )=0.000 E(NOE )=22.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14674.384 E(kin)=1124.177 temperature=78.473 | | Etotal =-15798.561 grad(E)=14.718 E(BOND)=830.693 E(ANGL)=494.746 | | E(DIHE)=2278.493 E(IMPR)=138.346 E(VDW )=1269.007 E(ELEC)=-20844.082 | | E(HARM)=0.000 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=25.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.982 E(kin)=25.934 temperature=1.810 | | Etotal =108.850 grad(E)=0.504 E(BOND)=20.387 E(ANGL)=19.328 | | E(DIHE)=3.814 E(IMPR)=4.674 E(VDW )=19.952 E(ELEC)=66.989 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14882.685 E(kin)=1078.371 temperature=75.276 | | Etotal =-15961.056 grad(E)=14.028 E(BOND)=821.445 E(ANGL)=487.860 | | E(DIHE)=2271.317 E(IMPR)=133.754 E(VDW )=1432.887 E(ELEC)=-21138.179 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=22.504 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14865.323 E(kin)=1079.916 temperature=75.383 | | Etotal =-15945.239 grad(E)=14.124 E(BOND)=813.502 E(ANGL)=478.014 | | E(DIHE)=2275.269 E(IMPR)=131.326 E(VDW )=1393.862 E(ELEC)=-21072.051 | | E(HARM)=0.000 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=26.926 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.691 E(kin)=11.614 temperature=0.811 | | Etotal =15.372 grad(E)=0.210 E(BOND)=9.232 E(ANGL)=9.481 | | E(DIHE)=1.630 E(IMPR)=3.963 E(VDW )=40.471 E(ELEC)=53.993 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=2.196 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14769.853 E(kin)=1102.047 temperature=76.928 | | Etotal =-15871.900 grad(E)=14.421 E(BOND)=822.097 E(ANGL)=486.380 | | E(DIHE)=2276.881 E(IMPR)=134.836 E(VDW )=1331.434 E(ELEC)=-20958.067 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=26.037 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.884 E(kin)=29.891 temperature=2.087 | | Etotal =106.869 grad(E)=0.487 E(BOND)=18.008 E(ANGL)=17.370 | | E(DIHE)=3.347 E(IMPR)=5.576 E(VDW )=70.108 E(ELEC)=129.205 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14896.716 E(kin)=1076.060 temperature=75.114 | | Etotal =-15972.777 grad(E)=13.995 E(BOND)=806.296 E(ANGL)=460.347 | | E(DIHE)=2283.446 E(IMPR)=132.880 E(VDW )=1363.811 E(ELEC)=-21051.351 | | E(HARM)=0.000 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=24.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14898.218 E(kin)=1076.033 temperature=75.112 | | Etotal =-15974.251 grad(E)=14.040 E(BOND)=811.666 E(ANGL)=472.154 | | E(DIHE)=2277.943 E(IMPR)=132.043 E(VDW )=1395.875 E(ELEC)=-21096.286 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=24.705 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.896 E(kin)=9.409 temperature=0.657 | | Etotal =9.291 grad(E)=0.149 E(BOND)=8.548 E(ANGL)=8.656 | | E(DIHE)=3.200 E(IMPR)=3.723 E(VDW )=27.443 E(ELEC)=31.700 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=3.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14812.642 E(kin)=1093.375 temperature=76.323 | | Etotal =-15906.017 grad(E)=14.294 E(BOND)=818.620 E(ANGL)=481.638 | | E(DIHE)=2277.235 E(IMPR)=133.905 E(VDW )=1352.914 E(ELEC)=-21004.140 | | E(HARM)=0.000 E(CDIH)=8.217 E(NCS )=0.000 E(NOE )=25.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.857 E(kin)=27.849 temperature=1.944 | | Etotal =99.853 grad(E)=0.445 E(BOND)=16.271 E(ANGL)=16.465 | | E(DIHE)=3.336 E(IMPR)=5.204 E(VDW )=66.713 E(ELEC)=125.338 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=2.873 | | 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 633971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14850.507 E(kin)=1074.593 temperature=75.012 | | Etotal =-15925.100 grad(E)=14.220 E(BOND)=811.405 E(ANGL)=503.964 | | E(DIHE)=2273.955 E(IMPR)=143.096 E(VDW )=1282.858 E(ELEC)=-20970.185 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=21.838 | | 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)=-14870.678 E(kin)=1068.879 temperature=74.613 | | Etotal =-15939.557 grad(E)=14.143 E(BOND)=814.555 E(ANGL)=478.765 | | E(DIHE)=2280.277 E(IMPR)=133.460 E(VDW )=1318.347 E(ELEC)=-20999.558 | | E(HARM)=0.000 E(CDIH)=8.020 E(NCS )=0.000 E(NOE )=26.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.319 E(kin)=7.624 temperature=0.532 | | Etotal =15.653 grad(E)=0.115 E(BOND)=7.134 E(ANGL)=11.717 | | E(DIHE)=4.829 E(IMPR)=6.761 E(VDW )=28.027 E(ELEC)=33.178 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=1.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14827.151 E(kin)=1087.251 temperature=75.895 | | Etotal =-15914.402 grad(E)=14.256 E(BOND)=817.604 E(ANGL)=480.920 | | E(DIHE)=2277.995 E(IMPR)=133.794 E(VDW )=1344.272 E(ELEC)=-21002.994 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=25.839 | | 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 200 steps ----------------------- | E(kin)+E(total)=109.592 E(kin)=26.621 temperature=1.858 | | Etotal =88.035 grad(E)=0.395 E(BOND)=14.642 E(ANGL)=15.466 | | E(DIHE)=3.989 E(IMPR)=5.637 E(VDW )=61.306 E(ELEC)=109.824 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=2.668 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.00882 0.00456 0.00714 ang. mom. [amu A/ps] : 18844.26083 -64050.71982 39522.88574 kin. ener. [Kcal/mol] : 0.04299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-15211.965 E(kin)=713.135 temperature=49.780 | | Etotal =-15925.100 grad(E)=14.220 E(BOND)=811.405 E(ANGL)=503.964 | | E(DIHE)=2273.955 E(IMPR)=143.096 E(VDW )=1282.858 E(ELEC)=-20970.185 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=21.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15595.566 E(kin)=729.835 temperature=50.946 | | Etotal =-16325.401 grad(E)=11.554 E(BOND)=730.315 E(ANGL)=393.848 | | E(DIHE)=2270.669 E(IMPR)=112.434 E(VDW )=1360.102 E(ELEC)=-21224.609 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=25.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15454.437 E(kin)=763.039 temperature=53.264 | | Etotal =-16217.476 grad(E)=12.036 E(BOND)=742.671 E(ANGL)=417.229 | | E(DIHE)=2274.552 E(IMPR)=120.120 E(VDW )=1296.600 E(ELEC)=-21102.293 | | E(HARM)=0.000 E(CDIH)=7.707 E(NCS )=0.000 E(NOE )=25.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.105 E(kin)=27.050 temperature=1.888 | | Etotal =98.577 grad(E)=0.584 E(BOND)=17.002 E(ANGL)=23.249 | | E(DIHE)=2.913 E(IMPR)=8.702 E(VDW )=27.430 E(ELEC)=79.398 | | E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=1.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15652.707 E(kin)=726.527 temperature=50.715 | | Etotal =-16379.234 grad(E)=10.974 E(BOND)=736.085 E(ANGL)=385.767 | | E(DIHE)=2278.811 E(IMPR)=113.178 E(VDW )=1485.338 E(ELEC)=-21409.835 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=23.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15631.446 E(kin)=722.838 temperature=50.458 | | Etotal =-16354.284 grad(E)=11.367 E(BOND)=732.517 E(ANGL)=395.832 | | E(DIHE)=2274.867 E(IMPR)=114.063 E(VDW )=1438.747 E(ELEC)=-21341.663 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=23.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.297 E(kin)=10.415 temperature=0.727 | | Etotal =16.602 grad(E)=0.314 E(BOND)=10.383 E(ANGL)=9.321 | | E(DIHE)=2.341 E(IMPR)=2.776 E(VDW )=34.619 E(ELEC)=53.084 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=2.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15542.941 E(kin)=742.939 temperature=51.861 | | Etotal =-16285.880 grad(E)=11.702 E(BOND)=737.594 E(ANGL)=406.530 | | E(DIHE)=2274.709 E(IMPR)=117.091 E(VDW )=1367.673 E(ELEC)=-21221.978 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=24.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.166 E(kin)=28.707 temperature=2.004 | | Etotal =98.365 grad(E)=0.576 E(BOND)=14.974 E(ANGL)=20.692 | | E(DIHE)=2.647 E(IMPR)=7.134 E(VDW )=77.633 E(ELEC)=137.424 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=2.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15650.421 E(kin)=719.896 temperature=50.252 | | Etotal =-16370.317 grad(E)=11.228 E(BOND)=730.276 E(ANGL)=382.436 | | E(DIHE)=2276.878 E(IMPR)=112.676 E(VDW )=1426.066 E(ELEC)=-21328.368 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=22.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15655.549 E(kin)=716.077 temperature=49.986 | | Etotal =-16371.626 grad(E)=11.276 E(BOND)=727.492 E(ANGL)=391.951 | | E(DIHE)=2275.706 E(IMPR)=110.676 E(VDW )=1460.987 E(ELEC)=-21371.759 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=25.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.462 E(kin)=7.149 temperature=0.499 | | Etotal =7.734 grad(E)=0.183 E(BOND)=8.941 E(ANGL)=6.174 | | E(DIHE)=1.754 E(IMPR)=3.122 E(VDW )=24.391 E(ELEC)=28.091 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15580.477 E(kin)=733.985 temperature=51.236 | | Etotal =-16314.462 grad(E)=11.560 E(BOND)=734.227 E(ANGL)=401.670 | | E(DIHE)=2275.042 E(IMPR)=114.953 E(VDW )=1398.778 E(ELEC)=-21271.905 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=25.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.002 E(kin)=26.959 temperature=1.882 | | Etotal =90.023 grad(E)=0.522 E(BOND)=14.100 E(ANGL)=18.584 | | E(DIHE)=2.432 E(IMPR)=6.806 E(VDW )=78.430 E(ELEC)=133.562 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=2.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15634.425 E(kin)=710.907 temperature=49.625 | | Etotal =-16345.332 grad(E)=11.582 E(BOND)=726.540 E(ANGL)=399.642 | | E(DIHE)=2273.119 E(IMPR)=114.971 E(VDW )=1411.883 E(ELEC)=-21305.951 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=27.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15637.949 E(kin)=714.299 temperature=49.862 | | Etotal =-16352.249 grad(E)=11.349 E(BOND)=726.355 E(ANGL)=394.628 | | E(DIHE)=2273.996 E(IMPR)=114.411 E(VDW )=1397.036 E(ELEC)=-21289.744 | | E(HARM)=0.000 E(CDIH)=7.562 E(NCS )=0.000 E(NOE )=23.507 | | 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)=4.973 E(kin)=5.649 temperature=0.394 | | Etotal =5.906 grad(E)=0.121 E(BOND)=9.072 E(ANGL)=4.879 | | E(DIHE)=1.924 E(IMPR)=4.720 E(VDW )=15.091 E(ELEC)=17.988 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=1.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15594.845 E(kin)=729.063 temperature=50.892 | | Etotal =-16323.909 grad(E)=11.507 E(BOND)=732.259 E(ANGL)=399.910 | | E(DIHE)=2274.780 E(IMPR)=114.817 E(VDW )=1398.343 E(ELEC)=-21276.365 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=24.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.008 E(kin)=25.015 temperature=1.746 | | Etotal =79.716 grad(E)=0.465 E(BOND)=13.465 E(ANGL)=16.562 | | E(DIHE)=2.360 E(IMPR)=6.353 E(VDW )=68.344 E(ELEC)=116.274 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=2.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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 4806 SELRPN: 849 atoms have been selected out of 4806 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 4806 SELRPN: 849 atoms have been selected out of 4806 SELRPN: 849 atoms have been selected out of 4806 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 SELRPN: 4806 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 SELRPN: 5 atoms have been selected out of 4806 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 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 SELRPN: 7 atoms have been selected out of 4806 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 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 SELRPN: 6 atoms have been selected out of 4806 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 95 atoms have been selected out of 4806 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 SELRPN: 102 atoms have been selected out of 4806 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4806 atoms have been selected out of 4806 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= 14418 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 velocity [A/ps] : -0.00531 0.00032 -0.01595 ang. mom. [amu A/ps] : -47617.55053 530.20549 -41446.31176 kin. ener. [Kcal/mol] : 0.08117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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)=-15986.535 E(kin)=358.797 temperature=25.046 | | Etotal =-16345.332 grad(E)=11.582 E(BOND)=726.540 E(ANGL)=399.642 | | E(DIHE)=2273.119 E(IMPR)=114.971 E(VDW )=1411.883 E(ELEC)=-21305.951 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=27.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16372.602 E(kin)=377.189 temperature=26.330 | | Etotal =-16749.791 grad(E)=8.017 E(BOND)=641.328 E(ANGL)=316.263 | | E(DIHE)=2272.251 E(IMPR)=94.259 E(VDW )=1450.292 E(ELEC)=-21553.206 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=22.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16231.739 E(kin)=405.159 temperature=28.282 | | Etotal =-16636.897 grad(E)=8.785 E(BOND)=652.886 E(ANGL)=333.591 | | E(DIHE)=2275.192 E(IMPR)=98.913 E(VDW )=1404.382 E(ELEC)=-21431.334 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=22.640 | | 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 50 steps ----------------------- | E(kin)+E(total)=114.937 E(kin)=25.344 temperature=1.769 | | Etotal =93.502 grad(E)=0.678 E(BOND)=15.850 E(ANGL)=16.397 | | E(DIHE)=1.549 E(IMPR)=4.186 E(VDW )=21.488 E(ELEC)=73.971 | | E(HARM)=0.000 E(CDIH)=0.376 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16419.520 E(kin)=363.129 temperature=25.348 | | Etotal =-16782.649 grad(E)=7.588 E(BOND)=642.951 E(ANGL)=312.652 | | E(DIHE)=2270.325 E(IMPR)=92.635 E(VDW )=1519.565 E(ELEC)=-21649.332 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=22.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16400.378 E(kin)=363.336 temperature=25.363 | | Etotal =-16763.715 grad(E)=7.918 E(BOND)=641.884 E(ANGL)=316.843 | | E(DIHE)=2270.800 E(IMPR)=91.987 E(VDW )=1502.374 E(ELEC)=-21618.177 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=23.857 | | 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)=12.555 E(kin)=6.646 temperature=0.464 | | Etotal =13.114 grad(E)=0.250 E(BOND)=9.396 E(ANGL)=5.054 | | E(DIHE)=1.100 E(IMPR)=1.388 E(VDW )=25.665 E(ELEC)=35.523 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=0.703 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16316.058 E(kin)=384.248 temperature=26.822 | | Etotal =-16700.306 grad(E)=8.352 E(BOND)=647.385 E(ANGL)=325.217 | | E(DIHE)=2272.996 E(IMPR)=95.450 E(VDW )=1453.378 E(ELEC)=-21524.756 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=23.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.448 E(kin)=27.938 temperature=1.950 | | Etotal =92.076 grad(E)=0.670 E(BOND)=14.143 E(ANGL)=14.742 | | E(DIHE)=2.574 E(IMPR)=4.660 E(VDW )=54.413 E(ELEC)=109.975 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=1.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16412.827 E(kin)=364.482 temperature=25.443 | | Etotal =-16777.309 grad(E)=7.733 E(BOND)=637.129 E(ANGL)=308.299 | | E(DIHE)=2270.198 E(IMPR)=92.114 E(VDW )=1470.054 E(ELEC)=-21585.381 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=23.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16417.737 E(kin)=357.447 temperature=24.951 | | Etotal =-16775.184 grad(E)=7.829 E(BOND)=640.951 E(ANGL)=312.319 | | E(DIHE)=2269.375 E(IMPR)=92.167 E(VDW )=1491.669 E(ELEC)=-21611.971 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=23.505 | | 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)=2.817 E(kin)=5.067 temperature=0.354 | | Etotal =5.980 grad(E)=0.181 E(BOND)=7.907 E(ANGL)=6.029 | | E(DIHE)=1.488 E(IMPR)=1.199 E(VDW )=10.107 E(ELEC)=18.446 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=1.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16349.951 E(kin)=375.314 temperature=26.199 | | Etotal =-16725.265 grad(E)=8.177 E(BOND)=645.240 E(ANGL)=320.918 | | E(DIHE)=2271.789 E(IMPR)=94.356 E(VDW )=1466.142 E(ELEC)=-21553.827 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=23.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.220 E(kin)=26.240 temperature=1.832 | | Etotal =83.125 grad(E)=0.609 E(BOND)=12.782 E(ANGL)=13.927 | | E(DIHE)=2.840 E(IMPR)=4.166 E(VDW )=48.309 E(ELEC)=99.331 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=1.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16387.448 E(kin)=346.620 temperature=24.196 | | Etotal =-16734.068 grad(E)=8.252 E(BOND)=645.023 E(ANGL)=331.156 | | E(DIHE)=2269.201 E(IMPR)=101.790 E(VDW )=1424.749 E(ELEC)=-21535.473 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=23.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16405.902 E(kin)=354.854 temperature=24.771 | | Etotal =-16760.756 grad(E)=7.890 E(BOND)=637.914 E(ANGL)=317.644 | | E(DIHE)=2268.608 E(IMPR)=95.622 E(VDW )=1433.291 E(ELEC)=-21545.148 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=24.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.288 E(kin)=5.184 temperature=0.362 | | Etotal =10.853 grad(E)=0.176 E(BOND)=7.731 E(ANGL)=5.761 | | E(DIHE)=1.415 E(IMPR)=3.360 E(VDW )=13.993 E(ELEC)=19.678 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=1.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16363.939 E(kin)=370.199 temperature=25.842 | | Etotal =-16734.138 grad(E)=8.105 E(BOND)=643.409 E(ANGL)=320.099 | | E(DIHE)=2270.994 E(IMPR)=94.672 E(VDW )=1457.929 E(ELEC)=-21551.657 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=23.605 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.033 E(kin)=24.528 temperature=1.712 | | Etotal =73.810 grad(E)=0.549 E(BOND)=12.147 E(ANGL)=12.481 | | E(DIHE)=2.907 E(IMPR)=4.017 E(VDW )=44.739 E(ELEC)=86.666 | | E(HARM)=0.000 E(CDIH)=0.647 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.78191 -7.17915 21.77669 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= 14418 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16734.068 grad(E)=8.252 E(BOND)=645.023 E(ANGL)=331.156 | | E(DIHE)=2269.201 E(IMPR)=101.790 E(VDW )=1424.749 E(ELEC)=-21535.473 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=23.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16742.171 grad(E)=7.956 E(BOND)=641.402 E(ANGL)=327.657 | | E(DIHE)=2269.184 E(IMPR)=100.945 E(VDW )=1424.638 E(ELEC)=-21535.464 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=23.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16801.698 grad(E)=5.519 E(BOND)=613.721 E(ANGL)=302.552 | | E(DIHE)=2269.085 E(IMPR)=95.271 E(VDW )=1423.735 E(ELEC)=-21535.383 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=22.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16848.406 grad(E)=4.506 E(BOND)=585.015 E(ANGL)=286.651 | | E(DIHE)=2269.164 E(IMPR)=94.277 E(VDW )=1422.447 E(ELEC)=-21535.232 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=22.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16868.168 grad(E)=6.423 E(BOND)=565.244 E(ANGL)=280.168 | | E(DIHE)=2268.724 E(IMPR)=102.041 E(VDW )=1421.376 E(ELEC)=-21534.705 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=22.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16872.410 grad(E)=4.322 E(BOND)=569.391 E(ANGL)=281.512 | | E(DIHE)=2268.831 E(IMPR)=92.005 E(VDW )=1421.656 E(ELEC)=-21534.861 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=22.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16900.541 grad(E)=2.261 E(BOND)=557.599 E(ANGL)=273.406 | | E(DIHE)=2268.417 E(IMPR)=85.878 E(VDW )=1420.561 E(ELEC)=-21535.274 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=22.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16902.828 grad(E)=2.654 E(BOND)=556.738 E(ANGL)=272.029 | | E(DIHE)=2268.297 E(IMPR)=86.485 E(VDW )=1420.223 E(ELEC)=-21535.433 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=22.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16914.283 grad(E)=2.776 E(BOND)=553.961 E(ANGL)=267.886 | | E(DIHE)=2268.054 E(IMPR)=85.930 E(VDW )=1419.079 E(ELEC)=-21538.171 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=22.653 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16914.283 grad(E)=2.771 E(BOND)=553.962 E(ANGL)=267.891 | | E(DIHE)=2268.055 E(IMPR)=85.917 E(VDW )=1419.081 E(ELEC)=-21538.166 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=22.653 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16926.736 grad(E)=2.605 E(BOND)=552.079 E(ANGL)=263.968 | | E(DIHE)=2267.971 E(IMPR)=85.086 E(VDW )=1417.367 E(ELEC)=-21542.442 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=22.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16926.831 grad(E)=2.842 E(BOND)=552.157 E(ANGL)=263.749 | | E(DIHE)=2267.968 E(IMPR)=85.661 E(VDW )=1417.215 E(ELEC)=-21542.849 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=22.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.512 grad(E)=2.836 E(BOND)=550.988 E(ANGL)=260.220 | | E(DIHE)=2267.804 E(IMPR)=85.338 E(VDW )=1415.313 E(ELEC)=-21548.434 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=22.654 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16939.513 grad(E)=2.866 E(BOND)=551.004 E(ANGL)=260.201 | | E(DIHE)=2267.803 E(IMPR)=85.418 E(VDW )=1415.295 E(ELEC)=-21548.494 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=22.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16948.556 grad(E)=3.045 E(BOND)=551.106 E(ANGL)=258.684 | | E(DIHE)=2267.311 E(IMPR)=86.695 E(VDW )=1413.514 E(ELEC)=-21554.950 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=22.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16949.368 grad(E)=2.278 E(BOND)=550.561 E(ANGL)=258.658 | | E(DIHE)=2267.411 E(IMPR)=84.545 E(VDW )=1413.867 E(ELEC)=-21553.517 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=22.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16959.163 grad(E)=1.675 E(BOND)=549.773 E(ANGL)=257.229 | | E(DIHE)=2267.061 E(IMPR)=82.450 E(VDW )=1413.042 E(ELEC)=-21557.762 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=22.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.988 grad(E)=2.456 E(BOND)=551.332 E(ANGL)=257.005 | | E(DIHE)=2266.684 E(IMPR)=83.236 E(VDW )=1412.186 E(ELEC)=-21563.451 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=22.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16978.005 grad(E)=2.791 E(BOND)=553.697 E(ANGL)=255.132 | | E(DIHE)=2266.768 E(IMPR)=84.038 E(VDW )=1411.032 E(ELEC)=-21577.975 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=22.527 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16978.029 grad(E)=2.679 E(BOND)=553.458 E(ANGL)=255.089 | | E(DIHE)=2266.761 E(IMPR)=83.721 E(VDW )=1411.057 E(ELEC)=-21577.402 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=22.529 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16983.986 grad(E)=4.070 E(BOND)=557.571 E(ANGL)=254.889 | | E(DIHE)=2267.146 E(IMPR)=87.596 E(VDW )=1410.834 E(ELEC)=-21591.496 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=22.529 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16986.940 grad(E)=2.390 E(BOND)=555.089 E(ANGL)=254.463 | | E(DIHE)=2266.986 E(IMPR)=82.711 E(VDW )=1410.787 E(ELEC)=-21586.365 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=22.523 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.971 grad(E)=1.499 E(BOND)=555.424 E(ANGL)=253.046 | | E(DIHE)=2267.187 E(IMPR)=80.774 E(VDW )=1410.792 E(ELEC)=-21592.503 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=22.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16996.697 grad(E)=1.856 E(BOND)=556.384 E(ANGL)=252.950 | | E(DIHE)=2267.276 E(IMPR)=81.311 E(VDW )=1410.878 E(ELEC)=-21594.796 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17000.658 grad(E)=2.500 E(BOND)=556.226 E(ANGL)=252.051 | | E(DIHE)=2267.180 E(IMPR)=82.343 E(VDW )=1410.986 E(ELEC)=-21598.707 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=22.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17001.132 grad(E)=1.829 E(BOND)=556.043 E(ANGL)=252.135 | | E(DIHE)=2267.199 E(IMPR)=81.032 E(VDW )=1410.936 E(ELEC)=-21597.746 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=22.603 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.847 grad(E)=1.433 E(BOND)=554.923 E(ANGL)=251.080 | | E(DIHE)=2266.982 E(IMPR)=80.107 E(VDW )=1410.939 E(ELEC)=-21600.143 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=22.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17007.537 grad(E)=1.936 E(BOND)=554.904 E(ANGL)=250.879 | | E(DIHE)=2266.891 E(IMPR)=80.829 E(VDW )=1410.993 E(ELEC)=-21601.308 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=22.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.543 grad(E)=2.270 E(BOND)=553.677 E(ANGL)=249.733 | | E(DIHE)=2267.023 E(IMPR)=81.286 E(VDW )=1411.302 E(ELEC)=-21605.849 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=22.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.567 grad(E)=2.134 E(BOND)=553.687 E(ANGL)=249.752 | | E(DIHE)=2267.014 E(IMPR)=81.008 E(VDW )=1411.274 E(ELEC)=-21605.584 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=22.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.450 grad(E)=1.386 E(BOND)=552.627 E(ANGL)=249.539 | | E(DIHE)=2267.399 E(IMPR)=79.784 E(VDW )=1411.719 E(ELEC)=-21610.810 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=22.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17020.590 grad(E)=1.575 E(BOND)=552.704 E(ANGL)=249.668 | | E(DIHE)=2267.468 E(IMPR)=80.114 E(VDW )=1411.825 E(ELEC)=-21611.670 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=22.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17025.591 grad(E)=1.069 E(BOND)=551.480 E(ANGL)=249.142 | | E(DIHE)=2267.594 E(IMPR)=79.184 E(VDW )=1412.325 E(ELEC)=-21614.651 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=22.899 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17026.107 grad(E)=1.375 E(BOND)=551.488 E(ANGL)=249.211 | | E(DIHE)=2267.660 E(IMPR)=79.541 E(VDW )=1412.591 E(ELEC)=-21615.962 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=22.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17030.200 grad(E)=1.516 E(BOND)=550.663 E(ANGL)=248.321 | | E(DIHE)=2267.817 E(IMPR)=79.196 E(VDW )=1413.269 E(ELEC)=-21618.992 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=22.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17030.202 grad(E)=1.479 E(BOND)=550.662 E(ANGL)=248.326 | | E(DIHE)=2267.813 E(IMPR)=79.144 E(VDW )=1413.250 E(ELEC)=-21618.919 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=22.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17034.422 grad(E)=1.783 E(BOND)=550.112 E(ANGL)=247.383 | | E(DIHE)=2267.833 E(IMPR)=79.540 E(VDW )=1413.966 E(ELEC)=-21622.866 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=23.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17034.426 grad(E)=1.839 E(BOND)=550.119 E(ANGL)=247.372 | | E(DIHE)=2267.834 E(IMPR)=79.633 E(VDW )=1413.992 E(ELEC)=-21622.990 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=23.083 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17039.382 grad(E)=1.340 E(BOND)=550.520 E(ANGL)=247.239 | | E(DIHE)=2267.785 E(IMPR)=78.701 E(VDW )=1414.991 E(ELEC)=-21628.290 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=23.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17039.535 grad(E)=1.573 E(BOND)=550.811 E(ANGL)=247.349 | | E(DIHE)=2267.779 E(IMPR)=79.003 E(VDW )=1415.228 E(ELEC)=-21629.396 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=23.235 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17043.500 grad(E)=1.664 E(BOND)=551.510 E(ANGL)=247.457 | | E(DIHE)=2267.594 E(IMPR)=79.368 E(VDW )=1416.216 E(ELEC)=-21635.411 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=23.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17043.514 grad(E)=1.764 E(BOND)=551.594 E(ANGL)=247.491 | | E(DIHE)=2267.583 E(IMPR)=79.544 E(VDW )=1416.283 E(ELEC)=-21635.782 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=23.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17048.003 grad(E)=1.236 E(BOND)=553.090 E(ANGL)=247.592 | | E(DIHE)=2267.409 E(IMPR)=78.820 E(VDW )=1417.516 E(ELEC)=-21642.370 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=23.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17048.079 grad(E)=1.394 E(BOND)=553.463 E(ANGL)=247.700 | | E(DIHE)=2267.386 E(IMPR)=79.027 E(VDW )=1417.716 E(ELEC)=-21643.339 | | E(HARM)=0.000 E(CDIH)=6.482 E(NCS )=0.000 E(NOE )=23.487 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.330 grad(E)=1.351 E(BOND)=554.016 E(ANGL)=246.775 | | E(DIHE)=2267.236 E(IMPR)=79.050 E(VDW )=1418.640 E(ELEC)=-21647.154 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=23.531 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17051.399 grad(E)=1.561 E(BOND)=554.205 E(ANGL)=246.684 | | E(DIHE)=2267.214 E(IMPR)=79.353 E(VDW )=1418.807 E(ELEC)=-21647.795 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=23.539 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17055.079 grad(E)=1.097 E(BOND)=554.953 E(ANGL)=245.701 | | E(DIHE)=2267.031 E(IMPR)=78.632 E(VDW )=1420.151 E(ELEC)=-21651.756 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=23.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17055.123 grad(E)=1.216 E(BOND)=555.152 E(ANGL)=245.647 | | E(DIHE)=2267.011 E(IMPR)=78.755 E(VDW )=1420.325 E(ELEC)=-21652.235 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=23.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17058.272 grad(E)=0.865 E(BOND)=554.850 E(ANGL)=245.237 | | E(DIHE)=2267.263 E(IMPR)=78.255 E(VDW )=1421.474 E(ELEC)=-21655.428 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=23.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17058.865 grad(E)=1.191 E(BOND)=555.133 E(ANGL)=245.250 | | E(DIHE)=2267.448 E(IMPR)=78.552 E(VDW )=1422.281 E(ELEC)=-21657.531 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=23.575 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-17061.265 grad(E)=1.926 E(BOND)=555.261 E(ANGL)=245.546 | | E(DIHE)=2267.626 E(IMPR)=79.406 E(VDW )=1424.321 E(ELEC)=-21663.291 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=23.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17061.562 grad(E)=1.416 E(BOND)=555.055 E(ANGL)=245.357 | | E(DIHE)=2267.573 E(IMPR)=78.625 E(VDW )=1423.791 E(ELEC)=-21661.860 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=23.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.514 grad(E)=1.172 E(BOND)=554.780 E(ANGL)=245.385 | | E(DIHE)=2267.697 E(IMPR)=78.196 E(VDW )=1425.353 E(ELEC)=-21665.798 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=23.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17064.541 grad(E)=1.286 E(BOND)=554.809 E(ANGL)=245.429 | | E(DIHE)=2267.713 E(IMPR)=78.321 E(VDW )=1425.524 E(ELEC)=-21666.209 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=23.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.636 grad(E)=0.915 E(BOND)=553.784 E(ANGL)=245.304 | | E(DIHE)=2267.574 E(IMPR)=77.546 E(VDW )=1427.029 E(ELEC)=-21668.782 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=23.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17067.866 grad(E)=1.152 E(BOND)=553.658 E(ANGL)=245.426 | | E(DIHE)=2267.538 E(IMPR)=77.682 E(VDW )=1427.596 E(ELEC)=-21669.696 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=23.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17069.524 grad(E)=1.722 E(BOND)=552.310 E(ANGL)=245.251 | | E(DIHE)=2267.399 E(IMPR)=78.059 E(VDW )=1429.479 E(ELEC)=-21671.908 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=23.330 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17069.805 grad(E)=1.206 E(BOND)=552.547 E(ANGL)=245.207 | | E(DIHE)=2267.435 E(IMPR)=77.468 E(VDW )=1428.945 E(ELEC)=-21671.300 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=23.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.728 grad(E)=0.990 E(BOND)=551.905 E(ANGL)=245.100 | | E(DIHE)=2267.462 E(IMPR)=76.917 E(VDW )=1430.494 E(ELEC)=-21673.460 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=23.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.728 grad(E)=0.982 E(BOND)=551.907 E(ANGL)=245.099 | | E(DIHE)=2267.462 E(IMPR)=76.913 E(VDW )=1430.482 E(ELEC)=-21673.443 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=23.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.318 grad(E)=0.852 E(BOND)=552.057 E(ANGL)=245.113 | | E(DIHE)=2267.437 E(IMPR)=76.672 E(VDW )=1431.644 E(ELEC)=-21676.096 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=23.283 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17073.423 grad(E)=1.087 E(BOND)=552.191 E(ANGL)=245.170 | | E(DIHE)=2267.431 E(IMPR)=76.863 E(VDW )=1432.038 E(ELEC)=-21676.975 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=23.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17075.519 grad(E)=0.781 E(BOND)=552.968 E(ANGL)=245.229 | | E(DIHE)=2267.310 E(IMPR)=76.510 E(VDW )=1433.768 E(ELEC)=-21681.175 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=23.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17075.643 grad(E)=0.966 E(BOND)=553.352 E(ANGL)=245.342 | | E(DIHE)=2267.277 E(IMPR)=76.661 E(VDW )=1434.319 E(ELEC)=-21682.475 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=23.238 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17077.971 grad(E)=0.744 E(BOND)=553.575 E(ANGL)=244.759 | | E(DIHE)=2267.267 E(IMPR)=76.370 E(VDW )=1436.127 E(ELEC)=-21685.876 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=23.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17078.258 grad(E)=1.004 E(BOND)=553.947 E(ANGL)=244.660 | | E(DIHE)=2267.267 E(IMPR)=76.590 E(VDW )=1437.053 E(ELEC)=-21687.557 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=23.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-17079.168 grad(E)=1.849 E(BOND)=554.606 E(ANGL)=243.865 | | E(DIHE)=2267.113 E(IMPR)=77.612 E(VDW )=1440.054 E(ELEC)=-21692.175 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=23.210 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17079.840 grad(E)=1.047 E(BOND)=554.158 E(ANGL)=244.054 | | E(DIHE)=2267.169 E(IMPR)=76.528 E(VDW )=1438.846 E(ELEC)=-21690.356 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=23.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.478 grad(E)=0.896 E(BOND)=554.651 E(ANGL)=243.380 | | E(DIHE)=2267.266 E(IMPR)=76.417 E(VDW )=1440.707 E(ELEC)=-21693.679 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=23.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17081.480 grad(E)=0.927 E(BOND)=554.681 E(ANGL)=243.363 | | E(DIHE)=2267.270 E(IMPR)=76.447 E(VDW )=1440.775 E(ELEC)=-21693.798 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=23.235 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.195 grad(E)=0.667 E(BOND)=555.309 E(ANGL)=243.120 | | E(DIHE)=2267.367 E(IMPR)=76.164 E(VDW )=1442.380 E(ELEC)=-21697.326 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=23.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.412 grad(E)=0.888 E(BOND)=555.799 E(ANGL)=243.112 | | E(DIHE)=2267.422 E(IMPR)=76.348 E(VDW )=1443.211 E(ELEC)=-21699.104 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=23.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17085.292 grad(E)=0.961 E(BOND)=555.973 E(ANGL)=243.294 | | E(DIHE)=2267.339 E(IMPR)=76.349 E(VDW )=1445.614 E(ELEC)=-21703.611 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=23.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17085.299 grad(E)=1.020 E(BOND)=556.013 E(ANGL)=243.325 | | E(DIHE)=2267.335 E(IMPR)=76.406 E(VDW )=1445.769 E(ELEC)=-21703.894 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=23.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17086.261 grad(E)=1.517 E(BOND)=555.525 E(ANGL)=243.438 | | E(DIHE)=2267.205 E(IMPR)=76.833 E(VDW )=1448.502 E(ELEC)=-21707.450 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=23.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17086.565 grad(E)=0.961 E(BOND)=555.593 E(ANGL)=243.338 | | E(DIHE)=2267.245 E(IMPR)=76.248 E(VDW )=1447.589 E(ELEC)=-21706.283 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=23.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17088.026 grad(E)=0.717 E(BOND)=554.778 E(ANGL)=243.073 | | E(DIHE)=2267.202 E(IMPR)=75.989 E(VDW )=1449.183 E(ELEC)=-21707.911 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=23.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17088.172 grad(E)=0.939 E(BOND)=554.542 E(ANGL)=243.039 | | E(DIHE)=2267.186 E(IMPR)=76.141 E(VDW )=1449.885 E(ELEC)=-21708.612 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=23.188 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17089.346 grad(E)=1.066 E(BOND)=554.174 E(ANGL)=242.839 | | E(DIHE)=2267.236 E(IMPR)=76.244 E(VDW )=1452.124 E(ELEC)=-21711.540 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=23.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17089.415 grad(E)=0.845 E(BOND)=554.193 E(ANGL)=242.842 | | E(DIHE)=2267.225 E(IMPR)=76.028 E(VDW )=1451.691 E(ELEC)=-21710.983 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=23.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17090.795 grad(E)=0.561 E(BOND)=554.380 E(ANGL)=242.868 | | E(DIHE)=2267.220 E(IMPR)=75.707 E(VDW )=1453.196 E(ELEC)=-21713.694 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=23.162 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17091.016 grad(E)=0.741 E(BOND)=554.675 E(ANGL)=243.013 | | E(DIHE)=2267.223 E(IMPR)=75.764 E(VDW )=1454.105 E(ELEC)=-21715.296 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=23.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17092.069 grad(E)=1.053 E(BOND)=554.697 E(ANGL)=243.228 | | E(DIHE)=2267.254 E(IMPR)=75.926 E(VDW )=1456.082 E(ELEC)=-21718.785 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=23.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17092.092 grad(E)=0.915 E(BOND)=554.662 E(ANGL)=243.180 | | E(DIHE)=2267.249 E(IMPR)=75.807 E(VDW )=1455.827 E(ELEC)=-21718.342 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=23.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17093.221 grad(E)=0.729 E(BOND)=554.672 E(ANGL)=243.190 | | E(DIHE)=2267.261 E(IMPR)=75.625 E(VDW )=1457.531 E(ELEC)=-21721.090 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=23.274 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17093.224 grad(E)=0.766 E(BOND)=554.685 E(ANGL)=243.198 | | E(DIHE)=2267.262 E(IMPR)=75.649 E(VDW )=1457.622 E(ELEC)=-21721.235 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=23.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17094.351 grad(E)=0.596 E(BOND)=554.669 E(ANGL)=242.786 | | E(DIHE)=2267.254 E(IMPR)=75.394 E(VDW )=1458.853 E(ELEC)=-21722.941 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=23.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17094.593 grad(E)=0.865 E(BOND)=554.803 E(ANGL)=242.584 | | E(DIHE)=2267.257 E(IMPR)=75.509 E(VDW )=1459.764 E(ELEC)=-21724.177 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=23.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17095.421 grad(E)=1.268 E(BOND)=555.407 E(ANGL)=242.130 | | E(DIHE)=2267.277 E(IMPR)=75.858 E(VDW )=1461.916 E(ELEC)=-21727.714 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=23.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17095.574 grad(E)=0.875 E(BOND)=555.171 E(ANGL)=242.216 | | E(DIHE)=2267.269 E(IMPR)=75.492 E(VDW )=1461.298 E(ELEC)=-21726.714 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=23.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17096.714 grad(E)=0.635 E(BOND)=555.698 E(ANGL)=242.113 | | E(DIHE)=2267.288 E(IMPR)=75.385 E(VDW )=1462.913 E(ELEC)=-21729.809 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=23.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17096.745 grad(E)=0.738 E(BOND)=555.842 E(ANGL)=242.121 | | E(DIHE)=2267.294 E(IMPR)=75.474 E(VDW )=1463.230 E(ELEC)=-21730.407 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=23.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17097.834 grad(E)=0.610 E(BOND)=556.122 E(ANGL)=242.248 | | E(DIHE)=2267.307 E(IMPR)=75.387 E(VDW )=1464.676 E(ELEC)=-21733.284 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=23.399 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17097.950 grad(E)=0.819 E(BOND)=556.348 E(ANGL)=242.366 | | E(DIHE)=2267.316 E(IMPR)=75.542 E(VDW )=1465.335 E(ELEC)=-21734.573 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=23.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17098.939 grad(E)=0.870 E(BOND)=556.728 E(ANGL)=242.397 | | E(DIHE)=2267.327 E(IMPR)=75.710 E(VDW )=1467.464 E(ELEC)=-21738.315 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=23.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17098.972 grad(E)=0.727 E(BOND)=556.635 E(ANGL)=242.371 | | E(DIHE)=2267.324 E(IMPR)=75.566 E(VDW )=1467.136 E(ELEC)=-21737.748 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=23.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17100.102 grad(E)=0.545 E(BOND)=556.466 E(ANGL)=242.038 | | E(DIHE)=2267.232 E(IMPR)=75.542 E(VDW )=1468.578 E(ELEC)=-21739.713 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=23.409 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17100.319 grad(E)=0.770 E(BOND)=556.520 E(ANGL)=241.941 | | E(DIHE)=2267.174 E(IMPR)=75.741 E(VDW )=1469.563 E(ELEC)=-21741.026 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=23.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17100.894 grad(E)=1.343 E(BOND)=556.424 E(ANGL)=241.828 | | E(DIHE)=2267.171 E(IMPR)=76.272 E(VDW )=1472.119 E(ELEC)=-21744.471 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=23.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17101.175 grad(E)=0.807 E(BOND)=556.387 E(ANGL)=241.812 | | E(DIHE)=2267.170 E(IMPR)=75.734 E(VDW )=1471.177 E(ELEC)=-21743.219 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=23.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17102.318 grad(E)=0.510 E(BOND)=556.339 E(ANGL)=241.922 | | E(DIHE)=2267.221 E(IMPR)=75.357 E(VDW )=1472.840 E(ELEC)=-21745.746 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=23.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17102.463 grad(E)=0.651 E(BOND)=556.454 E(ANGL)=242.068 | | E(DIHE)=2267.249 E(IMPR)=75.343 E(VDW )=1473.690 E(ELEC)=-21747.015 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=23.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17103.481 grad(E)=0.575 E(BOND)=556.662 E(ANGL)=241.913 | | E(DIHE)=2267.282 E(IMPR)=75.268 E(VDW )=1475.379 E(ELEC)=-21749.697 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=23.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17103.532 grad(E)=0.713 E(BOND)=556.787 E(ANGL)=241.911 | | E(DIHE)=2267.293 E(IMPR)=75.361 E(VDW )=1475.858 E(ELEC)=-21750.446 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=23.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17104.152 grad(E)=1.065 E(BOND)=556.879 E(ANGL)=241.514 | | E(DIHE)=2267.306 E(IMPR)=75.766 E(VDW )=1477.994 E(ELEC)=-21753.296 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=23.363 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17104.285 grad(E)=0.719 E(BOND)=556.794 E(ANGL)=241.593 | | E(DIHE)=2267.301 E(IMPR)=75.437 E(VDW )=1477.356 E(ELEC)=-21752.454 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=23.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.068 grad(E)=0.696 E(BOND)=556.408 E(ANGL)=241.244 | | E(DIHE)=2267.290 E(IMPR)=75.460 E(VDW )=1478.849 E(ELEC)=-21754.012 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=23.349 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17105.069 grad(E)=0.724 E(BOND)=556.398 E(ANGL)=241.233 | | E(DIHE)=2267.290 E(IMPR)=75.481 E(VDW )=1478.912 E(ELEC)=-21754.076 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=23.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.955 grad(E)=0.650 E(BOND)=556.057 E(ANGL)=241.010 | | E(DIHE)=2267.258 E(IMPR)=75.301 E(VDW )=1480.514 E(ELEC)=-21755.797 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=23.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17105.970 grad(E)=0.738 E(BOND)=556.033 E(ANGL)=240.994 | | E(DIHE)=2267.254 E(IMPR)=75.340 E(VDW )=1480.754 E(ELEC)=-21756.052 | | E(HARM)=0.000 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=23.322 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17106.815 grad(E)=0.741 E(BOND)=556.307 E(ANGL)=240.888 | | E(DIHE)=2267.312 E(IMPR)=75.247 E(VDW )=1482.648 E(ELEC)=-21758.928 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=23.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17106.818 grad(E)=0.697 E(BOND)=556.281 E(ANGL)=240.888 | | E(DIHE)=2267.308 E(IMPR)=75.219 E(VDW )=1482.537 E(ELEC)=-21758.762 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=23.300 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.759 grad(E)=0.550 E(BOND)=556.947 E(ANGL)=240.766 | | E(DIHE)=2267.531 E(IMPR)=75.034 E(VDW )=1484.100 E(ELEC)=-21761.847 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=23.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17107.817 grad(E)=0.690 E(BOND)=557.225 E(ANGL)=240.775 | | E(DIHE)=2267.603 E(IMPR)=75.090 E(VDW )=1484.604 E(ELEC)=-21762.828 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=23.282 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17108.383 grad(E)=1.057 E(BOND)=557.884 E(ANGL)=240.638 | | E(DIHE)=2267.787 E(IMPR)=75.273 E(VDW )=1486.516 E(ELEC)=-21766.184 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=23.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17108.505 grad(E)=0.716 E(BOND)=557.642 E(ANGL)=240.649 | | E(DIHE)=2267.732 E(IMPR)=75.015 E(VDW )=1485.945 E(ELEC)=-21765.192 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=23.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17109.410 grad(E)=0.457 E(BOND)=557.715 E(ANGL)=240.439 | | E(DIHE)=2267.734 E(IMPR)=74.753 E(VDW )=1487.219 E(ELEC)=-21766.944 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=23.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17109.510 grad(E)=0.581 E(BOND)=557.845 E(ANGL)=240.408 | | E(DIHE)=2267.738 E(IMPR)=74.770 E(VDW )=1487.818 E(ELEC)=-21767.752 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=23.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17110.375 grad(E)=0.501 E(BOND)=557.844 E(ANGL)=240.052 | | E(DIHE)=2267.809 E(IMPR)=74.687 E(VDW )=1489.051 E(ELEC)=-21769.395 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=23.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17110.464 grad(E)=0.673 E(BOND)=557.935 E(ANGL)=239.955 | | E(DIHE)=2267.843 E(IMPR)=74.773 E(VDW )=1489.598 E(ELEC)=-21770.112 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=23.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17110.876 grad(E)=1.126 E(BOND)=558.470 E(ANGL)=240.046 | | E(DIHE)=2267.932 E(IMPR)=75.239 E(VDW )=1491.413 E(ELEC)=-21773.478 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=23.061 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17111.072 grad(E)=0.676 E(BOND)=558.223 E(ANGL)=239.978 | | E(DIHE)=2267.898 E(IMPR)=74.825 E(VDW )=1490.750 E(ELEC)=-21772.262 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=23.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17111.851 grad(E)=0.562 E(BOND)=558.483 E(ANGL)=240.255 | | E(DIHE)=2267.902 E(IMPR)=74.736 E(VDW )=1491.971 E(ELEC)=-21774.718 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=23.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17111.917 grad(E)=0.735 E(BOND)=558.643 E(ANGL)=240.402 | | E(DIHE)=2267.905 E(IMPR)=74.826 E(VDW )=1492.452 E(ELEC)=-21775.672 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17112.542 grad(E)=0.816 E(BOND)=558.715 E(ANGL)=240.878 | | E(DIHE)=2267.855 E(IMPR)=74.791 E(VDW )=1494.185 E(ELEC)=-21778.440 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=23.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17112.587 grad(E)=0.629 E(BOND)=558.671 E(ANGL)=240.760 | | E(DIHE)=2267.864 E(IMPR)=74.679 E(VDW )=1493.824 E(ELEC)=-21777.869 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=23.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17113.292 grad(E)=0.417 E(BOND)=558.204 E(ANGL)=240.736 | | E(DIHE)=2267.842 E(IMPR)=74.530 E(VDW )=1494.878 E(ELEC)=-21778.852 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=22.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17113.458 grad(E)=0.556 E(BOND)=557.962 E(ANGL)=240.798 | | E(DIHE)=2267.829 E(IMPR)=74.571 E(VDW )=1495.705 E(ELEC)=-21779.609 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=22.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17114.131 grad(E)=0.654 E(BOND)=557.573 E(ANGL)=240.543 | | E(DIHE)=2267.787 E(IMPR)=74.652 E(VDW )=1497.236 E(ELEC)=-21781.125 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=22.955 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17114.131 grad(E)=0.647 E(BOND)=557.575 E(ANGL)=240.544 | | E(DIHE)=2267.788 E(IMPR)=74.647 E(VDW )=1497.220 E(ELEC)=-21781.109 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=22.955 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17114.723 grad(E)=0.700 E(BOND)=557.745 E(ANGL)=240.573 | | E(DIHE)=2267.708 E(IMPR)=74.606 E(VDW )=1498.777 E(ELEC)=-21783.325 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=22.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17114.732 grad(E)=0.620 E(BOND)=557.711 E(ANGL)=240.561 | | E(DIHE)=2267.716 E(IMPR)=74.565 E(VDW )=1498.608 E(ELEC)=-21783.087 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=22.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17115.425 grad(E)=0.449 E(BOND)=558.134 E(ANGL)=240.778 | | E(DIHE)=2267.624 E(IMPR)=74.413 E(VDW )=1499.932 E(ELEC)=-21785.497 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=22.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17115.477 grad(E)=0.566 E(BOND)=558.335 E(ANGL)=240.888 | | E(DIHE)=2267.595 E(IMPR)=74.462 E(VDW )=1500.410 E(ELEC)=-21786.357 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=22.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17116.216 grad(E)=0.520 E(BOND)=558.671 E(ANGL)=240.939 | | E(DIHE)=2267.523 E(IMPR)=74.499 E(VDW )=1502.029 E(ELEC)=-21788.994 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=22.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17116.242 grad(E)=0.626 E(BOND)=558.791 E(ANGL)=240.974 | | E(DIHE)=2267.508 E(IMPR)=74.576 E(VDW )=1502.403 E(ELEC)=-21789.596 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=22.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17116.762 grad(E)=0.796 E(BOND)=558.921 E(ANGL)=240.833 | | E(DIHE)=2267.582 E(IMPR)=74.765 E(VDW )=1504.355 E(ELEC)=-21792.226 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=22.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17116.821 grad(E)=0.583 E(BOND)=558.856 E(ANGL)=240.845 | | E(DIHE)=2267.563 E(IMPR)=74.596 E(VDW )=1503.878 E(ELEC)=-21791.589 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=22.816 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17117.485 grad(E)=0.451 E(BOND)=558.677 E(ANGL)=240.652 | | E(DIHE)=2267.634 E(IMPR)=74.465 E(VDW )=1505.136 E(ELEC)=-21793.040 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=22.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17117.567 grad(E)=0.607 E(BOND)=558.660 E(ANGL)=240.603 | | E(DIHE)=2267.670 E(IMPR)=74.515 E(VDW )=1505.765 E(ELEC)=-21793.756 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=22.808 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17117.901 grad(E)=0.974 E(BOND)=558.877 E(ANGL)=240.824 | | E(DIHE)=2267.663 E(IMPR)=74.674 E(VDW )=1507.647 E(ELEC)=-21796.539 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=22.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17118.047 grad(E)=0.588 E(BOND)=558.759 E(ANGL)=240.718 | | E(DIHE)=2267.665 E(IMPR)=74.428 E(VDW )=1506.973 E(ELEC)=-21795.551 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=22.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17118.618 grad(E)=0.434 E(BOND)=559.064 E(ANGL)=240.914 | | E(DIHE)=2267.683 E(IMPR)=74.270 E(VDW )=1508.142 E(ELEC)=-21797.657 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=22.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17118.665 grad(E)=0.555 E(BOND)=559.226 E(ANGL)=241.021 | | E(DIHE)=2267.690 E(IMPR)=74.294 E(VDW )=1508.590 E(ELEC)=-21798.457 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=22.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17119.116 grad(E)=0.727 E(BOND)=559.549 E(ANGL)=240.925 | | E(DIHE)=2267.738 E(IMPR)=74.370 E(VDW )=1510.000 E(ELEC)=-21800.724 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=22.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17119.131 grad(E)=0.612 E(BOND)=559.486 E(ANGL)=240.931 | | E(DIHE)=2267.730 E(IMPR)=74.302 E(VDW )=1509.785 E(ELEC)=-21800.382 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17119.692 grad(E)=0.447 E(BOND)=559.458 E(ANGL)=240.586 | | E(DIHE)=2267.783 E(IMPR)=74.196 E(VDW )=1510.965 E(ELEC)=-21801.749 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=22.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17119.716 grad(E)=0.540 E(BOND)=559.479 E(ANGL)=240.518 | | E(DIHE)=2267.797 E(IMPR)=74.235 E(VDW )=1511.269 E(ELEC)=-21802.098 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=22.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17120.299 grad(E)=0.392 E(BOND)=559.072 E(ANGL)=240.136 | | E(DIHE)=2267.900 E(IMPR)=74.090 E(VDW )=1512.358 E(ELEC)=-21802.930 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=22.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17120.354 grad(E)=0.505 E(BOND)=558.949 E(ANGL)=240.011 | | E(DIHE)=2267.945 E(IMPR)=74.128 E(VDW )=1512.814 E(ELEC)=-21803.273 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=22.836 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17121.007 grad(E)=0.452 E(BOND)=558.682 E(ANGL)=240.085 | | E(DIHE)=2267.840 E(IMPR)=74.099 E(VDW )=1514.101 E(ELEC)=-21804.772 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=22.804 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17121.025 grad(E)=0.531 E(BOND)=558.665 E(ANGL)=240.122 | | E(DIHE)=2267.820 E(IMPR)=74.138 E(VDW )=1514.355 E(ELEC)=-21805.064 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=22.798 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17121.348 grad(E)=0.905 E(BOND)=559.010 E(ANGL)=240.343 | | E(DIHE)=2267.742 E(IMPR)=74.310 E(VDW )=1515.817 E(ELEC)=-21807.467 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=22.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17121.467 grad(E)=0.568 E(BOND)=558.852 E(ANGL)=240.242 | | E(DIHE)=2267.768 E(IMPR)=74.096 E(VDW )=1515.315 E(ELEC)=-21806.649 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=22.783 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17121.997 grad(E)=0.410 E(BOND)=559.157 E(ANGL)=240.275 | | E(DIHE)=2267.710 E(IMPR)=73.918 E(VDW )=1516.260 E(ELEC)=-21808.265 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=22.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17122.020 grad(E)=0.492 E(BOND)=559.267 E(ANGL)=240.302 | | E(DIHE)=2267.697 E(IMPR)=73.926 E(VDW )=1516.500 E(ELEC)=-21808.671 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=22.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17122.433 grad(E)=0.550 E(BOND)=559.205 E(ANGL)=239.941 | | E(DIHE)=2267.740 E(IMPR)=73.943 E(VDW )=1517.391 E(ELEC)=-21809.653 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17122.433 grad(E)=0.549 E(BOND)=559.205 E(ANGL)=239.942 | | E(DIHE)=2267.740 E(IMPR)=73.943 E(VDW )=1517.390 E(ELEC)=-21809.652 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17122.912 grad(E)=0.412 E(BOND)=559.092 E(ANGL)=239.565 | | E(DIHE)=2267.777 E(IMPR)=73.798 E(VDW )=1518.286 E(ELEC)=-21810.446 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=22.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17122.924 grad(E)=0.477 E(BOND)=559.092 E(ANGL)=239.508 | | E(DIHE)=2267.784 E(IMPR)=73.809 E(VDW )=1518.452 E(ELEC)=-21810.592 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.308 grad(E)=0.554 E(BOND)=559.322 E(ANGL)=239.456 | | E(DIHE)=2267.747 E(IMPR)=73.779 E(VDW )=1519.226 E(ELEC)=-21811.832 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17123.308 grad(E)=0.577 E(BOND)=559.335 E(ANGL)=239.455 | | E(DIHE)=2267.745 E(IMPR)=73.788 E(VDW )=1519.260 E(ELEC)=-21811.886 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=22.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.743 grad(E)=0.386 E(BOND)=559.819 E(ANGL)=239.590 | | E(DIHE)=2267.738 E(IMPR)=73.635 E(VDW )=1520.056 E(ELEC)=-21813.546 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=22.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17123.750 grad(E)=0.435 E(BOND)=559.905 E(ANGL)=239.619 | | E(DIHE)=2267.737 E(IMPR)=73.642 E(VDW )=1520.175 E(ELEC)=-21813.790 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=22.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17124.133 grad(E)=0.317 E(BOND)=560.060 E(ANGL)=239.699 | | E(DIHE)=2267.772 E(IMPR)=73.575 E(VDW )=1520.656 E(ELEC)=-21814.857 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=22.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-17124.287 grad(E)=0.462 E(BOND)=560.333 E(ANGL)=239.848 | | E(DIHE)=2267.819 E(IMPR)=73.615 E(VDW )=1521.216 E(ELEC)=-21816.082 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=22.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17124.699 grad(E)=0.637 E(BOND)=560.189 E(ANGL)=239.839 | | E(DIHE)=2267.838 E(IMPR)=73.619 E(VDW )=1522.161 E(ELEC)=-21817.316 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=22.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17124.723 grad(E)=0.509 E(BOND)=560.193 E(ANGL)=239.824 | | E(DIHE)=2267.834 E(IMPR)=73.561 E(VDW )=1521.980 E(ELEC)=-21817.083 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=22.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.081 grad(E)=0.573 E(BOND)=559.939 E(ANGL)=239.695 | | E(DIHE)=2267.795 E(IMPR)=73.606 E(VDW )=1522.707 E(ELEC)=-21817.778 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=22.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17125.092 grad(E)=0.481 E(BOND)=559.964 E(ANGL)=239.706 | | E(DIHE)=2267.800 E(IMPR)=73.557 E(VDW )=1522.595 E(ELEC)=-21817.673 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=22.758 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.512 grad(E)=0.361 E(BOND)=559.890 E(ANGL)=239.663 | | E(DIHE)=2267.717 E(IMPR)=73.557 E(VDW )=1523.131 E(ELEC)=-21818.407 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=22.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17125.542 grad(E)=0.457 E(BOND)=559.897 E(ANGL)=239.667 | | E(DIHE)=2267.690 E(IMPR)=73.614 E(VDW )=1523.318 E(ELEC)=-21818.659 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=22.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17125.854 grad(E)=0.624 E(BOND)=560.057 E(ANGL)=239.795 | | E(DIHE)=2267.703 E(IMPR)=73.761 E(VDW )=1523.960 E(ELEC)=-21820.003 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=22.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17125.871 grad(E)=0.502 E(BOND)=560.015 E(ANGL)=239.763 | | E(DIHE)=2267.700 E(IMPR)=73.684 E(VDW )=1523.841 E(ELEC)=-21819.757 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=22.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.257 grad(E)=0.388 E(BOND)=560.098 E(ANGL)=239.948 | | E(DIHE)=2267.729 E(IMPR)=73.600 E(VDW )=1524.377 E(ELEC)=-21820.823 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=22.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17126.269 grad(E)=0.456 E(BOND)=560.132 E(ANGL)=239.999 | | E(DIHE)=2267.736 E(IMPR)=73.619 E(VDW )=1524.490 E(ELEC)=-21821.044 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=22.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.558 grad(E)=0.533 E(BOND)=559.906 E(ANGL)=240.164 | | E(DIHE)=2267.737 E(IMPR)=73.544 E(VDW )=1524.948 E(ELEC)=-21821.587 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=22.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17126.562 grad(E)=0.471 E(BOND)=559.925 E(ANGL)=240.142 | | E(DIHE)=2267.737 E(IMPR)=73.527 E(VDW )=1524.897 E(ELEC)=-21821.527 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=22.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17126.937 grad(E)=0.306 E(BOND)=559.553 E(ANGL)=240.159 | | E(DIHE)=2267.754 E(IMPR)=73.311 E(VDW )=1525.272 E(ELEC)=-21821.684 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=22.605 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17126.969 grad(E)=0.383 E(BOND)=559.443 E(ANGL)=240.189 | | E(DIHE)=2267.761 E(IMPR)=73.277 E(VDW )=1525.420 E(ELEC)=-21821.744 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=22.597 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17127.326 grad(E)=0.323 E(BOND)=559.299 E(ANGL)=240.042 | | E(DIHE)=2267.705 E(IMPR)=73.280 E(VDW )=1525.775 E(ELEC)=-21822.139 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=22.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17127.372 grad(E)=0.445 E(BOND)=559.269 E(ANGL)=239.995 | | E(DIHE)=2267.677 E(IMPR)=73.338 E(VDW )=1525.957 E(ELEC)=-21822.337 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=22.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17127.565 grad(E)=0.695 E(BOND)=559.497 E(ANGL)=240.094 | | E(DIHE)=2267.692 E(IMPR)=73.490 E(VDW )=1526.460 E(ELEC)=-21823.543 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=22.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17127.637 grad(E)=0.431 E(BOND)=559.397 E(ANGL)=240.044 | | E(DIHE)=2267.686 E(IMPR)=73.342 E(VDW )=1526.286 E(ELEC)=-21823.132 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=22.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17127.961 grad(E)=0.300 E(BOND)=559.607 E(ANGL)=240.233 | | E(DIHE)=2267.674 E(IMPR)=73.381 E(VDW )=1526.544 E(ELEC)=-21824.117 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=22.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17128.000 grad(E)=0.391 E(BOND)=559.743 E(ANGL)=240.345 | | E(DIHE)=2267.669 E(IMPR)=73.455 E(VDW )=1526.671 E(ELEC)=-21824.591 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=22.606 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17128.326 grad(E)=0.390 E(BOND)=559.833 E(ANGL)=240.363 | | E(DIHE)=2267.637 E(IMPR)=73.474 E(VDW )=1526.946 E(ELEC)=-21825.307 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=22.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17128.328 grad(E)=0.422 E(BOND)=559.847 E(ANGL)=240.368 | | E(DIHE)=2267.635 E(IMPR)=73.491 E(VDW )=1526.971 E(ELEC)=-21825.369 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=22.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17128.632 grad(E)=0.470 E(BOND)=559.771 E(ANGL)=240.079 | | E(DIHE)=2267.667 E(IMPR)=73.377 E(VDW )=1527.258 E(ELEC)=-21825.602 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=22.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17128.634 grad(E)=0.437 E(BOND)=559.771 E(ANGL)=240.096 | | E(DIHE)=2267.664 E(IMPR)=73.371 E(VDW )=1527.238 E(ELEC)=-21825.586 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=22.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.911 grad(E)=0.468 E(BOND)=559.722 E(ANGL)=239.828 | | E(DIHE)=2267.742 E(IMPR)=73.258 E(VDW )=1527.517 E(ELEC)=-21825.884 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=22.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17128.914 grad(E)=0.427 E(BOND)=559.721 E(ANGL)=239.848 | | E(DIHE)=2267.735 E(IMPR)=73.251 E(VDW )=1527.493 E(ELEC)=-21825.859 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=22.727 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.193 grad(E)=0.429 E(BOND)=559.814 E(ANGL)=239.758 | | E(DIHE)=2267.792 E(IMPR)=73.242 E(VDW )=1527.716 E(ELEC)=-21826.453 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=22.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17129.193 grad(E)=0.449 E(BOND)=559.822 E(ANGL)=239.755 | | E(DIHE)=2267.795 E(IMPR)=73.250 E(VDW )=1527.726 E(ELEC)=-21826.481 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=22.781 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.510 grad(E)=0.324 E(BOND)=560.044 E(ANGL)=239.724 | | E(DIHE)=2267.842 E(IMPR)=73.196 E(VDW )=1527.937 E(ELEC)=-21827.207 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=22.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17129.516 grad(E)=0.367 E(BOND)=560.089 E(ANGL)=239.726 | | E(DIHE)=2267.849 E(IMPR)=73.213 E(VDW )=1527.970 E(ELEC)=-21827.320 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=22.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.820 grad(E)=0.281 E(BOND)=560.104 E(ANGL)=239.463 | | E(DIHE)=2267.936 E(IMPR)=73.236 E(VDW )=1528.062 E(ELEC)=-21827.594 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-17129.880 grad(E)=0.400 E(BOND)=560.165 E(ANGL)=239.315 | | E(DIHE)=2267.996 E(IMPR)=73.309 E(VDW )=1528.127 E(ELEC)=-21827.779 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=22.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17129.984 grad(E)=0.739 E(BOND)=559.923 E(ANGL)=238.858 | | E(DIHE)=2268.058 E(IMPR)=73.539 E(VDW )=1528.258 E(ELEC)=-21827.650 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=22.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17130.092 grad(E)=0.399 E(BOND)=560.002 E(ANGL)=239.033 | | E(DIHE)=2268.032 E(IMPR)=73.333 E(VDW )=1528.202 E(ELEC)=-21827.705 | | E(HARM)=0.000 E(CDIH)=6.086 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.089 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.299 E(NOE)= 4.472 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.043 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.213 E(NOE)= 2.261 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.466 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.256 E(NOE)= 3.278 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 3 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 3 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.089 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.299 E(NOE)= 4.472 ========== spectrum 1 restraint 83 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.727 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.117 E(NOE)= 0.689 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.043 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.213 E(NOE)= 2.261 ========== spectrum 1 restraint 97 ========== set-i-atoms 73 ASP HA set-j-atoms 75 ASN HN R= 3.960 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 109 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.481 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.466 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.256 E(NOE)= 3.278 ========== spectrum 1 restraint 197 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 R= 4.524 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 224 ========== set-i-atoms 53 ARG HB2 set-j-atoms 65 VAL HN R= 4.689 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 580 ========== set-i-atoms 22 LEU HN set-j-atoms 62 PHE HA R= 5.049 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.377 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.147 E(NOE)= 1.075 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.068 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.118 E(NOE)= 0.691 ========== spectrum 1 restraint 909 ========== set-i-atoms 67 TRP HZ2 set-j-atoms 71 VAL HB R= 4.509 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.189 E(NOE)= 1.786 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 12 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 12 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.186094E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.833 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.832909 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 7 C | 8 N ) 1.278 1.329 -0.051 0.647 250.000 ( 56 C | 57 N ) 1.252 1.329 -0.077 1.500 250.000 ( 62 C | 63 N ) 1.277 1.329 -0.052 0.663 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187280E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 18 CB | 18 OG | 18 HG ) 104.016 109.497 -5.481 0.458 50.000 ( 20 CE | 20 NZ | 20 HZ2 ) 116.296 109.469 6.826 0.710 50.000 ( 22 N | 22 CA | 22 C ) 105.977 111.140 -5.163 2.030 250.000 ( 35 C | 36 N | 36 HN ) 125.298 119.249 6.049 0.557 50.000 ( 49 CB | 49 OG | 49 HG ) 104.417 109.497 -5.080 0.393 50.000 ( 53 CA | 53 CB | 53 HB2 ) 114.320 109.283 5.037 0.386 50.000 ( 56 CA | 56 CB | 56 HB2 ) 97.856 109.283 -11.428 1.989 50.000 ( 56 C | 57 N | 57 HN ) 113.636 119.249 -5.613 0.480 50.000 ( 62 N | 62 CA | 62 HA ) 114.888 108.051 6.837 0.712 50.000 ( 62 N | 62 CA | 62 C ) 105.551 111.140 -5.589 2.378 250.000 ( 63 N | 63 CA | 63 C ) 105.178 111.140 -5.961 2.706 250.000 ( 67 C | 68 N | 68 HN ) 113.934 119.249 -5.315 0.430 50.000 ( 88 N | 88 CA | 88 C ) 104.592 111.140 -6.548 3.265 250.000 ( 89 HN | 89 N | 89 CA ) 113.890 119.237 -5.346 0.435 50.000 ( 97 N | 97 CA | 97 HA ) 102.877 108.051 -5.173 0.408 50.000 ( 98 N | 98 CA | 98 C ) 107.366 112.500 -5.134 2.007 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.115 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11509 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 172.332 180.000 7.668 1.791 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -172.481 180.000 -7.519 1.722 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -172.725 180.000 -7.275 1.612 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -173.779 180.000 -6.221 1.179 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.335 180.000 5.665 0.977 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 168.693 180.000 11.307 3.895 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.829 180.000 6.171 1.160 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -174.002 180.000 -5.998 1.096 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.483 180.000 5.517 0.927 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.548 180.000 -5.452 0.905 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -174.183 180.000 -5.817 1.031 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 173.696 180.000 6.304 1.210 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -169.926 180.000 -10.074 3.091 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -171.510 180.000 -8.490 2.196 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.357 180.000 -6.643 1.344 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.102 180.000 6.898 1.449 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 173.124 180.000 6.876 1.440 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 172.937 180.000 7.063 1.520 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -170.917 180.000 -9.083 2.513 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 173.620 180.000 6.380 1.240 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.454 180.000 -5.546 0.937 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.576 180.000 6.424 1.257 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 174.930 180.000 5.070 0.783 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -172.036 180.000 -7.964 1.932 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.451 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45109 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($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 4806 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4806 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 178142 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3506.458 grad(E)=2.647 E(BOND)=53.192 E(ANGL)=198.963 | | E(DIHE)=453.606 E(IMPR)=73.333 E(VDW )=-464.852 E(ELEC)=-3849.712 | | E(HARM)=0.000 E(CDIH)=6.086 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 | ------------------------------------------------------------------------------- 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 4806 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_11.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= 4806 current= 0 HEAP: maximum use= 2315810 current use= 822672 X-PLOR: total CPU time= 892.0900 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:38:05 28-Dec-04