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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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_10.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1782.49 COOR>REMARK E-NOE_restraints: 32.3593 COOR>REMARK E-CDIH_restraints: 5.90897 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.210907E-02 COOR>REMARK RMS-CDIH_restraints: 0.820696 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 2 4 12 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 08:58:36 created by user: COOR>ATOM 1 HA MET 1 2.776 -0.818 -1.224 1.00 0.00 COOR>ATOM 2 CB MET 1 1.111 -0.195 -2.419 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.377000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.091000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.307000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.539000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.687000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -15.497000 X-PLOR>evaluate ($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= 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= 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= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1896(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2544(MAXA= 36000) NBOND= 2279(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1926(MAXA= 36000) NBOND= 1867(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 187(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1926(MAXA= 36000) NBOND= 1867(MAXB= 36000) NTHETA= 3147(MAXT= 36000) NGRP= 187(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1932(MAXA= 36000) NBOND= 1871(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 189(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2580(MAXA= 36000) NBOND= 2303(MAXB= 36000) NTHETA= 3365(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1974(MAXA= 36000) NBOND= 1899(MAXB= 36000) NTHETA= 3163(MAXT= 36000) NGRP= 203(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2622(MAXA= 36000) NBOND= 2331(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1980(MAXA= 36000) NBOND= 1903(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2628(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1980(MAXA= 36000) NBOND= 1903(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2628(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2022(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 219(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2196(MAXA= 36000) NBOND= 2047(MAXB= 36000) NTHETA= 3237(MAXT= 36000) NGRP= 277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2844(MAXA= 36000) NBOND= 2479(MAXB= 36000) NTHETA= 3453(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2310(MAXA= 36000) NBOND= 2123(MAXB= 36000) NTHETA= 3275(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2958(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3491(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2316(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 3277(MAXT= 36000) NGRP= 317(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2964(MAXA= 36000) NBOND= 2559(MAXB= 36000) NTHETA= 3493(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2427(MAXA= 36000) NBOND= 2201(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3075(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3279(MAXA= 36000) NBOND= 2769(MAXB= 36000) NTHETA= 3598(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2832(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3480(MAXA= 36000) NBOND= 2903(MAXB= 36000) NTHETA= 3665(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2910(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3558(MAXA= 36000) NBOND= 2955(MAXB= 36000) NTHETA= 3691(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2916(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3477(MAXT= 36000) NGRP= 517(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3564(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 3693(MAXT= 36000) NGRP= 733(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3078(MAXA= 36000) NBOND= 2635(MAXB= 36000) NTHETA= 3531(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3726(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 3747(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3888(MAXA= 36000) NBOND= 3175(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3888(MAXA= 36000) NBOND= 3175(MAXB= 36000) NTHETA= 3801(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3333(MAXA= 36000) NBOND= 2805(MAXB= 36000) NTHETA= 3616(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3981(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3534(MAXA= 36000) NBOND= 2939(MAXB= 36000) NTHETA= 3683(MAXT= 36000) NGRP= 723(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4182(MAXA= 36000) NBOND= 3371(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3699(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 778(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4347(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 994(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3702(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 3739(MAXT= 36000) NGRP= 779(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4350(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 995(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3885(MAXA= 36000) NBOND= 3173(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4533(MAXA= 36000) NBOND= 3605(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 1056(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4161(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4809(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4108(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4239(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4887(MAXA= 36000) NBOND= 3841(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4239(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4887(MAXA= 36000) NBOND= 3841(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4371(MAXA= 36000) NBOND= 3497(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5019(MAXA= 36000) NBOND= 3929(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4539(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 1058(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5187(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 1274(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5196(MAXA= 36000) NBOND= 4047(MAXB= 36000) NTHETA= 4237(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4548(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 4021(MAXT= 36000) NGRP= 1061(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5196(MAXA= 36000) NBOND= 4047(MAXB= 36000) NTHETA= 4237(MAXT= 36000) NGRP= 1277(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4602(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5250(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4617(MAXA= 36000) NBOND= 3661(MAXB= 36000) NTHETA= 4044(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5265(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4260(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4722(MAXA= 36000) NBOND= 3731(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5370(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5478(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4331(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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= 4830(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1155(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 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 3 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 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 4830 SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN: 2 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4830 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 4830 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4830 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4830 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4830 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3153 atoms have been selected out of 4830 SELRPN: 3153 atoms have been selected out of 4830 SELRPN: 3153 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4830 SELRPN: 1677 atoms have been selected out of 4830 SELRPN: 1677 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9459 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 467735 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8241.537 grad(E)=23.515 E(BOND)=684.981 E(ANGL)=284.880 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=942.238 E(ELEC)=-10878.320 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8328.570 grad(E)=22.755 E(BOND)=690.170 E(ANGL)=292.545 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=934.297 E(ELEC)=-10970.266 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8435.194 grad(E)=22.537 E(BOND)=763.872 E(ANGL)=399.424 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=912.516 E(ELEC)=-11235.690 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8575.022 grad(E)=22.042 E(BOND)=868.102 E(ANGL)=334.830 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=895.639 E(ELEC)=-11398.277 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8638.834 grad(E)=22.178 E(BOND)=1071.278 E(ANGL)=292.979 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=876.310 E(ELEC)=-11604.085 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8834.312 grad(E)=22.016 E(BOND)=1108.684 E(ANGL)=294.787 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=879.743 E(ELEC)=-11842.210 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8959.653 grad(E)=22.829 E(BOND)=1371.092 E(ANGL)=312.437 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=896.525 E(ELEC)=-12264.391 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9293.898 grad(E)=23.992 E(BOND)=1258.055 E(ANGL)=357.772 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=934.846 E(ELEC)=-12569.255 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9294.276 grad(E)=24.145 E(BOND)=1258.277 E(ANGL)=365.474 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=936.992 E(ELEC)=-12579.703 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9628.266 grad(E)=23.434 E(BOND)=1260.780 E(ANGL)=371.193 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=974.500 E(ELEC)=-12959.423 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9633.099 grad(E)=23.106 E(BOND)=1247.543 E(ANGL)=347.436 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=968.231 E(ELEC)=-12920.993 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9779.376 grad(E)=22.343 E(BOND)=1034.821 E(ANGL)=324.673 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=957.229 E(ELEC)=-12820.784 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9783.350 grad(E)=22.107 E(BOND)=1056.281 E(ANGL)=312.031 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=958.529 E(ELEC)=-12834.874 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9846.942 grad(E)=21.864 E(BOND)=972.122 E(ANGL)=296.207 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=957.005 E(ELEC)=-12796.960 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9863.037 grad(E)=22.018 E(BOND)=922.964 E(ANGL)=299.220 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=956.140 E(ELEC)=-12766.045 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9909.410 grad(E)=22.153 E(BOND)=862.296 E(ANGL)=367.618 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=947.497 E(ELEC)=-12811.505 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9913.006 grad(E)=21.960 E(BOND)=872.708 E(ANGL)=342.390 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=949.121 E(ELEC)=-12801.908 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9979.936 grad(E)=21.896 E(BOND)=834.337 E(ANGL)=339.778 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=948.341 E(ELEC)=-12827.076 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10054.417 grad(E)=22.306 E(BOND)=818.935 E(ANGL)=340.490 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=953.299 E(ELEC)=-12891.825 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467826 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10239.048 grad(E)=22.373 E(BOND)=907.005 E(ANGL)=314.414 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=941.482 E(ELEC)=-13126.631 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-10257.372 grad(E)=22.840 E(BOND)=972.567 E(ANGL)=332.585 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=941.899 E(ELEC)=-13229.106 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10304.270 grad(E)=22.933 E(BOND)=1344.015 E(ANGL)=351.282 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=926.975 E(ELEC)=-13651.226 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10373.662 grad(E)=21.929 E(BOND)=1141.379 E(ANGL)=300.087 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=929.888 E(ELEC)=-13469.700 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10411.276 grad(E)=21.831 E(BOND)=1077.007 E(ANGL)=297.169 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=927.490 E(ELEC)=-13437.626 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10432.980 grad(E)=22.037 E(BOND)=1003.710 E(ANGL)=303.502 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=924.232 E(ELEC)=-13389.108 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-10485.815 grad(E)=21.963 E(BOND)=926.541 E(ANGL)=331.157 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=927.311 E(ELEC)=-13395.507 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10486.528 grad(E)=21.904 E(BOND)=932.613 E(ANGL)=324.070 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=926.915 E(ELEC)=-13394.811 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10541.509 grad(E)=21.853 E(BOND)=887.785 E(ANGL)=331.425 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=935.857 E(ELEC)=-13421.261 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0013 ----------------------- | Etotal =-10605.330 grad(E)=22.248 E(BOND)=831.124 E(ANGL)=368.232 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=967.042 E(ELEC)=-13496.411 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-10719.195 grad(E)=22.283 E(BOND)=945.744 E(ANGL)=314.943 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1014.449 E(ELEC)=-13719.015 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10720.948 grad(E)=22.167 E(BOND)=926.180 E(ANGL)=314.415 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1008.156 E(ELEC)=-13694.382 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-10787.253 grad(E)=22.089 E(BOND)=1037.691 E(ANGL)=319.916 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1024.920 E(ELEC)=-13894.464 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-10792.028 grad(E)=21.924 E(BOND)=1003.279 E(ANGL)=311.870 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1020.747 E(ELEC)=-13852.607 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10831.253 grad(E)=21.850 E(BOND)=1019.113 E(ANGL)=309.360 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1020.786 E(ELEC)=-13905.195 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-10833.025 grad(E)=21.916 E(BOND)=1027.781 E(ANGL)=312.571 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1020.935 E(ELEC)=-13918.995 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-10886.585 grad(E)=21.897 E(BOND)=973.650 E(ANGL)=308.889 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1021.167 E(ELEC)=-13914.974 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10892.850 grad(E)=22.072 E(BOND)=956.194 E(ANGL)=317.089 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1021.885 E(ELEC)=-13912.701 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468398 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10978.982 grad(E)=21.894 E(BOND)=973.281 E(ANGL)=319.397 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1041.913 E(ELEC)=-14038.257 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-10993.539 grad(E)=22.124 E(BOND)=1009.903 E(ANGL)=334.686 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1057.975 E(ELEC)=-14120.787 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-11056.080 grad(E)=22.345 E(BOND)=1032.129 E(ANGL)=326.226 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1090.089 E(ELEC)=-14229.208 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4830 X-PLOR> vector do (refx=x) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14490 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 468548 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 =-11056.080 grad(E)=22.345 E(BOND)=1032.129 E(ANGL)=326.226 | | E(DIHE)=682.008 E(IMPR)=4.407 E(VDW )=1090.089 E(ELEC)=-14229.208 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=32.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11078.246 grad(E)=21.988 E(BOND)=1013.611 E(ANGL)=324.466 | | E(DIHE)=681.976 E(IMPR)=4.385 E(VDW )=1088.233 E(ELEC)=-14229.105 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=32.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11253.642 grad(E)=18.818 E(BOND)=861.053 E(ANGL)=309.628 | | E(DIHE)=681.682 E(IMPR)=12.300 E(VDW )=1072.358 E(ELEC)=-14228.175 | | E(HARM)=0.044 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=31.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11531.852 grad(E)=18.404 E(BOND)=717.579 E(ANGL)=258.445 | | E(DIHE)=678.926 E(IMPR)=38.195 E(VDW )=958.042 E(ELEC)=-14218.693 | | E(HARM)=4.423 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=27.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-11760.884 grad(E)=8.926 E(BOND)=475.195 E(ANGL)=258.245 | | E(DIHE)=680.003 E(IMPR)=14.855 E(VDW )=998.066 E(ELEC)=-14222.581 | | E(HARM)=1.780 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=29.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11930.673 grad(E)=5.397 E(BOND)=363.887 E(ANGL)=255.149 | | E(DIHE)=679.032 E(IMPR)=12.749 E(VDW )=952.503 E(ELEC)=-14226.236 | | E(HARM)=2.292 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=26.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-11981.407 grad(E)=6.639 E(BOND)=352.532 E(ANGL)=261.159 | | E(DIHE)=678.170 E(IMPR)=11.159 E(VDW )=914.695 E(ELEC)=-14229.593 | | E(HARM)=3.359 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=24.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-12113.966 grad(E)=5.277 E(BOND)=319.178 E(ANGL)=219.866 | | E(DIHE)=676.625 E(IMPR)=45.939 E(VDW )=845.564 E(ELEC)=-14248.497 | | E(HARM)=5.539 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=19.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12000.231 grad(E)=11.460 E(BOND)=424.037 E(ANGL)=221.717 | | E(DIHE)=674.780 E(IMPR)=150.401 E(VDW )=772.430 E(ELEC)=-14273.057 | | E(HARM)=11.144 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=13.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-12082.276 grad(E)=6.346 E(BOND)=325.159 E(ANGL)=215.620 | | E(DIHE)=676.298 E(IMPR)=94.187 E(VDW )=831.923 E(ELEC)=-14252.674 | | E(HARM)=6.269 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=18.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12115.515 grad(E)=5.323 E(BOND)=319.526 E(ANGL)=219.401 | | E(DIHE)=676.595 E(IMPR)=46.217 E(VDW )=844.290 E(ELEC)=-14248.880 | | E(HARM)=5.602 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=19.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.275 grad(E)=5.584 E(BOND)=321.846 E(ANGL)=217.322 | | E(DIHE)=676.446 E(IMPR)=47.589 E(VDW )=838.049 E(ELEC)=-14250.778 | | E(HARM)=5.926 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=18.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12079.919 grad(E)=6.211 E(BOND)=323.378 E(ANGL)=216.424 | | E(DIHE)=676.371 E(IMPR)=93.435 E(VDW )=834.972 E(ELEC)=-14251.726 | | E(HARM)=6.095 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=18.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.324 grad(E)=5.587 E(BOND)=321.869 E(ANGL)=217.306 | | E(DIHE)=676.444 E(IMPR)=47.600 E(VDW )=837.997 E(ELEC)=-14250.794 | | E(HARM)=5.929 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=18.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12078.622 grad(E)=6.150 E(BOND)=322.594 E(ANGL)=216.853 | | E(DIHE)=676.408 E(IMPR)=93.064 E(VDW )=836.481 E(ELEC)=-14251.260 | | E(HARM)=6.012 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=18.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.336 grad(E)=5.587 E(BOND)=321.875 E(ANGL)=217.302 | | E(DIHE)=676.444 E(IMPR)=47.603 E(VDW )=837.985 E(ELEC)=-14250.797 | | E(HARM)=5.930 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=18.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12077.945 grad(E)=6.121 E(BOND)=322.227 E(ANGL)=217.075 | | E(DIHE)=676.426 E(IMPR)=92.879 E(VDW )=837.232 E(ELEC)=-14251.029 | | E(HARM)=5.971 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=18.834 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.339 grad(E)=5.587 E(BOND)=321.876 E(ANGL)=217.301 | | E(DIHE)=676.444 E(IMPR)=47.603 E(VDW )=837.982 E(ELEC)=-14250.798 | | E(HARM)=5.930 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=18.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12077.599 grad(E)=6.107 E(BOND)=322.050 E(ANGL)=217.187 | | E(DIHE)=676.435 E(IMPR)=92.786 E(VDW )=837.607 E(ELEC)=-14250.914 | | E(HARM)=5.950 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=18.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.340 grad(E)=5.588 E(BOND)=321.876 E(ANGL)=217.301 | | E(DIHE)=676.444 E(IMPR)=47.603 E(VDW )=837.981 E(ELEC)=-14250.799 | | E(HARM)=5.930 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=18.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12077.425 grad(E)=6.100 E(BOND)=321.962 E(ANGL)=217.244 | | E(DIHE)=676.440 E(IMPR)=92.740 E(VDW )=837.794 E(ELEC)=-14250.856 | | E(HARM)=5.940 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=18.877 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.340 grad(E)=5.588 E(BOND)=321.876 E(ANGL)=217.301 | | E(DIHE)=676.444 E(IMPR)=47.604 E(VDW )=837.981 E(ELEC)=-14250.799 | | E(HARM)=5.930 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=18.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12077.337 grad(E)=6.097 E(BOND)=321.919 E(ANGL)=217.273 | | E(DIHE)=676.442 E(IMPR)=92.717 E(VDW )=837.887 E(ELEC)=-14250.827 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.340 grad(E)=5.588 E(BOND)=321.876 E(ANGL)=217.301 | | E(DIHE)=676.444 E(IMPR)=47.604 E(VDW )=837.981 E(ELEC)=-14250.799 | | E(HARM)=5.930 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=18.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.385 grad(E)=5.590 E(BOND)=321.898 E(ANGL)=217.287 | | E(DIHE)=676.443 E(IMPR)=47.614 E(VDW )=837.934 E(ELEC)=-14250.813 | | E(HARM)=5.932 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=18.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.408 grad(E)=5.591 E(BOND)=321.909 E(ANGL)=217.280 | | E(DIHE)=676.442 E(IMPR)=47.619 E(VDW )=837.911 E(ELEC)=-14250.820 | | E(HARM)=5.934 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.419 grad(E)=5.591 E(BOND)=321.914 E(ANGL)=217.276 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.899 E(ELEC)=-14250.824 | | E(HARM)=5.934 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12077.332 grad(E)=6.097 E(BOND)=321.917 E(ANGL)=217.274 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.893 E(ELEC)=-14250.826 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.419 grad(E)=5.591 E(BOND)=321.914 E(ANGL)=217.276 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.899 E(ELEC)=-14250.824 | | E(HARM)=5.934 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.422 grad(E)=5.592 E(BOND)=321.915 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.896 E(ELEC)=-14250.825 | | E(HARM)=5.934 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12077.330 grad(E)=6.097 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.422 grad(E)=5.592 E(BOND)=321.915 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.896 E(ELEC)=-14250.825 | | E(HARM)=5.934 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.422 grad(E)=5.592 E(BOND)=321.915 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.896 E(ELEC)=-14250.825 | | E(HARM)=5.934 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.423 grad(E)=5.592 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.896 E(ELEC)=-14250.825 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.423 grad(E)=5.592 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12077.330 grad(E)=6.097 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.423 grad(E)=5.592 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12077.330 grad(E)=6.097 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.423 grad(E)=5.592 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12122.423 grad(E)=5.592 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=5.935 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14490 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12092.927 grad(E)=5.795 E(BOND)=317.116 E(ANGL)=215.594 | | E(DIHE)=676.368 E(IMPR)=92.343 E(VDW )=836.137 E(ELEC)=-14251.688 | | E(HARM)=0.001 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=18.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.815 grad(E)=6.105 E(BOND)=321.637 E(ANGL)=217.180 | | E(DIHE)=676.438 E(IMPR)=92.695 E(VDW )=837.798 E(ELEC)=-14250.873 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=18.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.266 grad(E)=6.123 E(BOND)=321.915 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.915 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.623 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12083.265 grad(E)=6.123 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=92.716 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4830 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.02052 -3.72429 8.95973 velocity [A/ps] : 0.00850 -0.01534 -0.00900 ang. mom. [amu A/ps] : 124700.23197 183054.91668-107417.39124 kin. ener. [Kcal/mol] : 0.11217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.02052 -3.72429 8.95973 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)=-10729.904 E(kin)=1398.453 temperature=97.134 | | Etotal =-12128.358 grad(E)=5.621 E(BOND)=321.916 E(ANGL)=217.275 | | E(DIHE)=676.442 E(IMPR)=47.622 E(VDW )=837.895 E(ELEC)=-14250.825 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=18.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10268.348 E(kin)=1402.444 temperature=97.411 | | Etotal =-11670.792 grad(E)=13.626 E(BOND)=633.972 E(ANGL)=518.916 | | E(DIHE)=653.521 E(IMPR)=88.969 E(VDW )=619.916 E(ELEC)=-14822.355 | | E(HARM)=613.417 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=19.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10298.956 E(kin)=1382.757 temperature=96.043 | | Etotal =-11681.713 grad(E)=12.696 E(BOND)=541.218 E(ANGL)=399.880 | | E(DIHE)=661.606 E(IMPR)=93.548 E(VDW )=624.244 E(ELEC)=-14536.142 | | E(HARM)=515.332 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=15.002 | | 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 50 steps ----------------------- | E(kin)+E(total)=136.842 E(kin)=120.957 temperature=8.401 | | Etotal =104.189 grad(E)=1.657 E(BOND)=53.956 E(ANGL)=60.715 | | E(DIHE)=7.407 E(IMPR)=10.662 E(VDW )=88.180 E(ELEC)=170.257 | | E(HARM)=241.333 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=6.556 | | 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 468971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10443.427 E(kin)=1471.132 temperature=102.182 | | Etotal =-11914.559 grad(E)=13.343 E(BOND)=528.771 E(ANGL)=524.119 | | E(DIHE)=653.994 E(IMPR)=112.349 E(VDW )=667.517 E(ELEC)=-15058.161 | | E(HARM)=641.429 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=11.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10350.956 E(kin)=1471.011 temperature=102.173 | | Etotal =-11821.967 grad(E)=12.626 E(BOND)=547.137 E(ANGL)=493.573 | | E(DIHE)=653.248 E(IMPR)=105.904 E(VDW )=632.511 E(ELEC)=-14966.909 | | E(HARM)=693.454 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=14.469 | | 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)=47.920 E(kin)=66.406 temperature=4.612 | | Etotal =80.805 grad(E)=1.078 E(BOND)=51.211 E(ANGL)=35.376 | | E(DIHE)=1.107 E(IMPR)=5.155 E(VDW )=21.920 E(ELEC)=59.531 | | E(HARM)=38.115 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10324.956 E(kin)=1426.884 temperature=99.108 | | Etotal =-11751.840 grad(E)=12.661 E(BOND)=544.178 E(ANGL)=446.727 | | E(DIHE)=657.427 E(IMPR)=99.726 E(VDW )=628.378 E(ELEC)=-14751.526 | | E(HARM)=604.393 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=14.736 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.769 E(kin)=107.086 temperature=7.438 | | Etotal =116.663 grad(E)=1.398 E(BOND)=52.684 E(ANGL)=68.290 | | E(DIHE)=6.746 E(IMPR)=10.407 E(VDW )=64.383 E(ELEC)=250.311 | | E(HARM)=194.368 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10515.154 E(kin)=1468.811 temperature=102.021 | | Etotal =-11983.965 grad(E)=11.851 E(BOND)=517.406 E(ANGL)=411.061 | | E(DIHE)=666.378 E(IMPR)=109.366 E(VDW )=602.985 E(ELEC)=-14885.154 | | E(HARM)=575.894 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=15.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10505.378 E(kin)=1451.166 temperature=100.795 | | Etotal =-11956.544 grad(E)=12.242 E(BOND)=527.994 E(ANGL)=441.850 | | E(DIHE)=660.664 E(IMPR)=121.625 E(VDW )=624.385 E(ELEC)=-14925.364 | | E(HARM)=575.853 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=12.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.455 E(kin)=56.151 temperature=3.900 | | Etotal =52.740 grad(E)=0.942 E(BOND)=40.563 E(ANGL)=27.791 | | E(DIHE)=4.313 E(IMPR)=6.547 E(VDW )=25.366 E(ELEC)=60.548 | | E(HARM)=25.220 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=2.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10385.097 E(kin)=1434.978 temperature=99.671 | | Etotal =-11820.075 grad(E)=12.521 E(BOND)=538.783 E(ANGL)=445.101 | | E(DIHE)=658.506 E(IMPR)=107.026 E(VDW )=627.047 E(ELEC)=-14809.472 | | E(HARM)=594.880 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=13.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.841 E(kin)=93.952 temperature=6.526 | | Etotal =138.970 grad(E)=1.280 E(BOND)=49.569 E(ANGL)=58.066 | | E(DIHE)=6.235 E(IMPR)=13.894 E(VDW )=54.603 E(ELEC)=222.953 | | E(HARM)=159.934 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=4.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10498.801 E(kin)=1393.298 temperature=96.776 | | Etotal =-11892.099 grad(E)=12.455 E(BOND)=559.770 E(ANGL)=455.532 | | E(DIHE)=664.538 E(IMPR)=97.679 E(VDW )=613.335 E(ELEC)=-14920.970 | | E(HARM)=614.821 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=19.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10520.536 E(kin)=1435.883 temperature=99.733 | | Etotal =-11956.419 grad(E)=12.252 E(BOND)=523.515 E(ANGL)=415.566 | | E(DIHE)=665.917 E(IMPR)=105.867 E(VDW )=614.189 E(ELEC)=-14899.986 | | E(HARM)=597.610 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=17.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.920 E(kin)=40.149 temperature=2.789 | | Etotal =40.812 grad(E)=0.578 E(BOND)=35.863 E(ANGL)=20.267 | | E(DIHE)=1.011 E(IMPR)=3.970 E(VDW )=8.524 E(ELEC)=17.566 | | E(HARM)=6.667 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=2.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10418.956 E(kin)=1435.204 temperature=99.686 | | Etotal =-11854.161 grad(E)=12.454 E(BOND)=534.966 E(ANGL)=437.717 | | E(DIHE)=660.359 E(IMPR)=106.736 E(VDW )=623.832 E(ELEC)=-14832.100 | | E(HARM)=595.562 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=14.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.867 E(kin)=83.805 temperature=5.821 | | Etotal =135.597 grad(E)=1.151 E(BOND)=46.990 E(ANGL)=52.868 | | E(DIHE)=6.301 E(IMPR)=12.206 E(VDW )=47.805 E(ELEC)=197.216 | | E(HARM)=138.552 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=4.376 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01530 -3.72191 8.95788 velocity [A/ps] : 0.00713 -0.00655 0.01545 ang. mom. [amu A/ps] : 1525.49764 -15278.59228 -60267.77701 kin. ener. [Kcal/mol] : 0.09592 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01530 -3.72191 8.95788 velocity [A/ps] : 0.03681 0.00276 0.02180 ang. mom. [amu A/ps] : -44446.72116 25772.28768 -80439.78683 kin. ener. [Kcal/mol] : 0.53039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01530 -3.72191 8.95788 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)=-9638.021 E(kin)=2868.899 temperature=199.268 | | Etotal =-12506.920 grad(E)=12.303 E(BOND)=559.770 E(ANGL)=455.532 | | E(DIHE)=664.538 E(IMPR)=97.679 E(VDW )=613.335 E(ELEC)=-14920.970 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=19.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7780.202 E(kin)=2686.866 temperature=186.624 | | Etotal =-10467.068 grad(E)=22.511 E(BOND)=1188.118 E(ANGL)=834.568 | | E(DIHE)=653.709 E(IMPR)=117.888 E(VDW )=477.707 E(ELEC)=-14756.514 | | E(HARM)=997.705 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=14.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8505.752 E(kin)=2576.614 temperature=178.966 | | Etotal =-11082.366 grad(E)=20.215 E(BOND)=950.067 E(ANGL)=714.447 | | E(DIHE)=658.431 E(IMPR)=109.421 E(VDW )=581.309 E(ELEC)=-14897.660 | | E(HARM)=778.047 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=18.492 | | 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)=587.290 E(kin)=175.127 temperature=12.164 | | Etotal =487.725 grad(E)=2.015 E(BOND)=102.820 E(ANGL)=89.319 | | E(DIHE)=4.632 E(IMPR)=4.943 E(VDW )=64.310 E(ELEC)=91.493 | | E(HARM)=360.591 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7904.020 E(kin)=2844.187 temperature=197.551 | | Etotal =-10748.207 grad(E)=22.646 E(BOND)=1020.410 E(ANGL)=876.258 | | E(DIHE)=643.044 E(IMPR)=118.142 E(VDW )=683.595 E(ELEC)=-15070.943 | | E(HARM)=951.433 E(CDIH)=9.538 E(NCS )=0.000 E(NOE )=20.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7817.340 E(kin)=2905.821 temperature=201.832 | | Etotal =-10723.161 grad(E)=21.574 E(BOND)=1027.352 E(ANGL)=802.907 | | E(DIHE)=646.215 E(IMPR)=116.400 E(VDW )=566.960 E(ELEC)=-14842.512 | | E(HARM)=935.733 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=17.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.813 E(kin)=115.215 temperature=8.003 | | Etotal =120.064 grad(E)=1.273 E(BOND)=80.502 E(ANGL)=61.074 | | E(DIHE)=2.770 E(IMPR)=2.490 E(VDW )=58.819 E(ELEC)=127.059 | | E(HARM)=26.048 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=2.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8161.546 E(kin)=2741.217 temperature=190.399 | | Etotal =-10902.763 grad(E)=20.895 E(BOND)=988.710 E(ANGL)=758.677 | | E(DIHE)=652.323 E(IMPR)=112.910 E(VDW )=574.134 E(ELEC)=-14870.086 | | E(HARM)=856.890 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=18.065 | | 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 100 steps ----------------------- | E(kin)+E(total)=540.231 E(kin)=221.509 temperature=15.386 | | Etotal =397.998 grad(E)=1.817 E(BOND)=100.098 E(ANGL)=88.376 | | E(DIHE)=7.202 E(IMPR)=5.243 E(VDW )=62.042 E(ELEC)=114.096 | | E(HARM)=267.523 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=2.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7881.086 E(kin)=2931.076 temperature=203.587 | | Etotal =-10812.162 grad(E)=20.908 E(BOND)=966.421 E(ANGL)=754.737 | | E(DIHE)=655.946 E(IMPR)=102.607 E(VDW )=578.910 E(ELEC)=-14804.101 | | E(HARM)=908.684 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=16.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7930.556 E(kin)=2876.714 temperature=199.811 | | Etotal =-10807.270 grad(E)=21.301 E(BOND)=1010.325 E(ANGL)=804.743 | | E(DIHE)=648.079 E(IMPR)=113.145 E(VDW )=620.928 E(ELEC)=-14932.172 | | E(HARM)=904.894 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=16.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.902 E(kin)=96.206 temperature=6.682 | | Etotal =97.455 grad(E)=1.023 E(BOND)=64.309 E(ANGL)=46.420 | | E(DIHE)=3.135 E(IMPR)=5.185 E(VDW )=40.330 E(ELEC)=88.156 | | E(HARM)=16.761 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=3.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8084.550 E(kin)=2786.383 temperature=193.536 | | Etotal =-10870.932 grad(E)=21.030 E(BOND)=995.915 E(ANGL)=774.032 | | E(DIHE)=650.909 E(IMPR)=112.988 E(VDW )=589.732 E(ELEC)=-14890.782 | | E(HARM)=872.891 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=17.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=454.666 E(kin)=199.690 temperature=13.870 | | Etotal =332.857 grad(E)=1.609 E(BOND)=90.344 E(ANGL)=79.979 | | E(DIHE)=6.470 E(IMPR)=5.225 E(VDW )=59.958 E(ELEC)=110.117 | | E(HARM)=219.814 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7945.103 E(kin)=2847.962 temperature=197.814 | | Etotal =-10793.064 grad(E)=21.007 E(BOND)=1043.137 E(ANGL)=718.749 | | E(DIHE)=668.249 E(IMPR)=103.732 E(VDW )=666.388 E(ELEC)=-14830.872 | | E(HARM)=811.603 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=17.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7904.566 E(kin)=2889.248 temperature=200.681 | | Etotal =-10793.815 grad(E)=21.377 E(BOND)=1010.033 E(ANGL)=773.208 | | E(DIHE)=662.341 E(IMPR)=112.830 E(VDW )=570.102 E(ELEC)=-14833.744 | | E(HARM)=888.336 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=17.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.175 E(kin)=68.732 temperature=4.774 | | Etotal =68.459 grad(E)=0.692 E(BOND)=57.873 E(ANGL)=36.978 | | E(DIHE)=3.662 E(IMPR)=5.066 E(VDW )=41.416 E(ELEC)=28.119 | | E(HARM)=35.122 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=3.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8039.554 E(kin)=2812.099 temperature=195.323 | | Etotal =-10851.653 grad(E)=21.117 E(BOND)=999.444 E(ANGL)=773.826 | | E(DIHE)=653.767 E(IMPR)=112.949 E(VDW )=584.824 E(ELEC)=-14876.522 | | E(HARM)=876.753 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=17.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=401.518 E(kin)=181.857 temperature=12.631 | | Etotal =292.202 grad(E)=1.443 E(BOND)=83.644 E(ANGL)=71.690 | | E(DIHE)=7.698 E(IMPR)=5.186 E(VDW )=56.544 E(ELEC)=99.508 | | E(HARM)=191.289 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01860 -3.72285 8.95923 velocity [A/ps] : 0.01893 -0.00718 0.00039 ang. mom. [amu A/ps] : 70020.46769 133714.04099 45681.16758 kin. ener. [Kcal/mol] : 0.11829 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01860 -3.72285 8.95923 velocity [A/ps] : -0.02246 0.01701 -0.01575 ang. mom. [amu A/ps] : 78863.13941 155402.97401 -9242.87036 kin. ener. [Kcal/mol] : 0.30064 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01860 -3.72285 8.95923 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)=-7207.061 E(kin)=4397.606 temperature=305.449 | | Etotal =-11604.667 grad(E)=20.659 E(BOND)=1043.137 E(ANGL)=718.749 | | E(DIHE)=668.249 E(IMPR)=103.732 E(VDW )=666.388 E(ELEC)=-14830.872 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=17.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4990.697 E(kin)=4138.080 temperature=287.423 | | Etotal =-9128.776 grad(E)=29.357 E(BOND)=1723.953 E(ANGL)=1173.156 | | E(DIHE)=664.018 E(IMPR)=140.395 E(VDW )=520.376 E(ELEC)=-14661.016 | | E(HARM)=1282.199 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=20.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5881.983 E(kin)=3955.924 temperature=274.770 | | Etotal =-9837.907 grad(E)=26.777 E(BOND)=1452.847 E(ANGL)=1040.129 | | E(DIHE)=666.894 E(IMPR)=125.551 E(VDW )=640.742 E(ELEC)=-14821.136 | | E(HARM)=1030.097 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=18.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=738.448 E(kin)=211.775 temperature=14.709 | | Etotal =633.087 grad(E)=1.702 E(BOND)=125.500 E(ANGL)=111.455 | | E(DIHE)=3.583 E(IMPR)=10.779 E(VDW )=82.238 E(ELEC)=95.116 | | E(HARM)=457.562 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=4.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5060.641 E(kin)=4302.635 temperature=298.852 | | Etotal =-9363.276 grad(E)=28.859 E(BOND)=1543.838 E(ANGL)=1222.798 | | E(DIHE)=662.136 E(IMPR)=140.205 E(VDW )=735.767 E(ELEC)=-14934.106 | | E(HARM)=1243.655 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=12.769 | | 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)=-5035.225 E(kin)=4334.794 temperature=301.086 | | Etotal =-9370.019 grad(E)=28.233 E(BOND)=1569.656 E(ANGL)=1151.733 | | E(DIHE)=664.194 E(IMPR)=139.536 E(VDW )=609.880 E(ELEC)=-14749.185 | | E(HARM)=1214.262 E(CDIH)=11.270 E(NCS )=0.000 E(NOE )=18.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.083 E(kin)=105.492 temperature=7.327 | | Etotal =101.367 grad(E)=0.858 E(BOND)=75.882 E(ANGL)=60.541 | | E(DIHE)=6.745 E(IMPR)=1.847 E(VDW )=66.327 E(ELEC)=104.103 | | E(HARM)=23.552 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=4.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5458.604 E(kin)=4145.359 temperature=287.928 | | Etotal =-9603.963 grad(E)=27.505 E(BOND)=1511.251 E(ANGL)=1095.931 | | E(DIHE)=665.544 E(IMPR)=132.543 E(VDW )=625.311 E(ELEC)=-14785.160 | | E(HARM)=1122.179 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=18.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=672.509 E(kin)=252.734 temperature=17.554 | | Etotal =510.164 grad(E)=1.532 E(BOND)=119.018 E(ANGL)=105.630 | | E(DIHE)=5.567 E(IMPR)=10.425 E(VDW )=76.284 E(ELEC)=106.003 | | E(HARM)=336.805 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=4.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5042.512 E(kin)=4372.140 temperature=303.680 | | Etotal =-9414.653 grad(E)=27.828 E(BOND)=1526.975 E(ANGL)=1093.090 | | E(DIHE)=675.372 E(IMPR)=135.802 E(VDW )=574.601 E(ELEC)=-14620.912 | | E(HARM)=1174.610 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=19.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5082.717 E(kin)=4317.311 temperature=299.872 | | Etotal =-9400.028 grad(E)=28.109 E(BOND)=1553.275 E(ANGL)=1133.763 | | E(DIHE)=669.426 E(IMPR)=130.610 E(VDW )=646.892 E(ELEC)=-14739.549 | | E(HARM)=1178.512 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=19.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.208 E(kin)=95.914 temperature=6.662 | | Etotal =96.764 grad(E)=0.847 E(BOND)=62.916 E(ANGL)=52.711 | | E(DIHE)=6.846 E(IMPR)=5.079 E(VDW )=59.709 E(ELEC)=101.493 | | E(HARM)=38.851 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=2.433 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5333.309 E(kin)=4202.676 temperature=291.909 | | Etotal =-9535.985 grad(E)=27.706 E(BOND)=1525.259 E(ANGL)=1108.542 | | E(DIHE)=666.838 E(IMPR)=131.899 E(VDW )=632.505 E(ELEC)=-14769.957 | | E(HARM)=1140.957 E(CDIH)=9.172 E(NCS )=0.000 E(NOE )=18.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=577.198 E(kin)=228.517 temperature=15.872 | | Etotal =431.132 grad(E)=1.373 E(BOND)=105.619 E(ANGL)=93.181 | | E(DIHE)=6.295 E(IMPR)=9.049 E(VDW )=71.912 E(ELEC)=106.710 | | E(HARM)=277.189 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=3.959 | | 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 469410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5145.918 E(kin)=4369.364 temperature=303.487 | | Etotal =-9515.282 grad(E)=27.336 E(BOND)=1541.148 E(ANGL)=1060.507 | | E(DIHE)=693.849 E(IMPR)=133.316 E(VDW )=720.351 E(ELEC)=-14764.845 | | E(HARM)=1074.758 E(CDIH)=9.515 E(NCS )=0.000 E(NOE )=16.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5084.900 E(kin)=4336.214 temperature=301.185 | | Etotal =-9421.114 grad(E)=28.099 E(BOND)=1557.325 E(ANGL)=1127.639 | | E(DIHE)=685.224 E(IMPR)=135.973 E(VDW )=624.995 E(ELEC)=-14738.015 | | E(HARM)=1157.365 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=21.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.324 E(kin)=56.076 temperature=3.895 | | Etotal =61.166 grad(E)=0.467 E(BOND)=45.162 E(ANGL)=41.746 | | E(DIHE)=5.087 E(IMPR)=2.232 E(VDW )=53.982 E(ELEC)=61.582 | | E(HARM)=39.278 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5271.207 E(kin)=4236.061 temperature=294.228 | | Etotal =-9507.267 grad(E)=27.804 E(BOND)=1533.276 E(ANGL)=1113.316 | | E(DIHE)=671.434 E(IMPR)=132.917 E(VDW )=630.627 E(ELEC)=-14761.971 | | E(HARM)=1145.059 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=19.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=511.443 E(kin)=208.074 temperature=14.452 | | Etotal =377.909 grad(E)=1.224 E(BOND)=95.233 E(ANGL)=83.762 | | E(DIHE)=9.979 E(IMPR)=8.110 E(VDW )=67.953 E(ELEC)=98.385 | | E(HARM)=240.959 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=4.386 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.02144 -3.72153 8.95794 velocity [A/ps] : 0.03597 -0.02239 0.03404 ang. mom. [amu A/ps] : 52937.07456 61207.35419-164202.08915 kin. ener. [Kcal/mol] : 0.85246 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.02144 -3.72153 8.95794 velocity [A/ps] : 0.01747 0.01652 0.03631 ang. mom. [amu A/ps] : 61697.66944-149515.72652 72984.02295 kin. ener. [Kcal/mol] : 0.54730 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.02144 -3.72153 8.95794 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)=-4858.692 E(kin)=5731.348 temperature=398.088 | | Etotal =-10590.040 grad(E)=26.857 E(BOND)=1541.148 E(ANGL)=1060.507 | | E(DIHE)=693.849 E(IMPR)=133.316 E(VDW )=720.351 E(ELEC)=-14764.845 | | E(HARM)=0.000 E(CDIH)=9.515 E(NCS )=0.000 E(NOE )=16.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2172.847 E(kin)=5645.024 temperature=392.092 | | Etotal =-7817.870 grad(E)=33.830 E(BOND)=2116.860 E(ANGL)=1531.834 | | E(DIHE)=669.890 E(IMPR)=147.396 E(VDW )=509.377 E(ELEC)=-14485.507 | | E(HARM)=1661.455 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=21.457 | | 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)=-3281.149 E(kin)=5320.323 temperature=369.539 | | Etotal =-8601.473 grad(E)=31.955 E(BOND)=1913.870 E(ANGL)=1401.700 | | E(DIHE)=682.800 E(IMPR)=145.001 E(VDW )=662.822 E(ELEC)=-14713.216 | | E(HARM)=1276.135 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=20.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=895.309 E(kin)=227.821 temperature=15.824 | | Etotal =776.331 grad(E)=1.603 E(BOND)=139.913 E(ANGL)=120.461 | | E(DIHE)=7.606 E(IMPR)=9.688 E(VDW )=98.251 E(ELEC)=118.705 | | E(HARM)=565.217 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2146.344 E(kin)=5621.798 temperature=390.479 | | Etotal =-7768.142 grad(E)=34.895 E(BOND)=2159.061 E(ANGL)=1658.184 | | E(DIHE)=665.882 E(IMPR)=147.576 E(VDW )=725.345 E(ELEC)=-14714.489 | | E(HARM)=1556.031 E(CDIH)=13.339 E(NCS )=0.000 E(NOE )=20.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2176.761 E(kin)=5755.476 temperature=399.764 | | Etotal =-7932.237 grad(E)=33.633 E(BOND)=2081.068 E(ANGL)=1534.863 | | E(DIHE)=668.049 E(IMPR)=148.261 E(VDW )=611.266 E(ELEC)=-14518.328 | | E(HARM)=1512.325 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=20.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.300 E(kin)=97.696 temperature=6.786 | | Etotal =99.288 grad(E)=0.877 E(BOND)=56.289 E(ANGL)=75.222 | | E(DIHE)=2.854 E(IMPR)=4.154 E(VDW )=74.196 E(ELEC)=87.776 | | E(HARM)=46.154 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=1.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2728.955 E(kin)=5537.900 temperature=384.651 | | Etotal =-8266.855 grad(E)=32.794 E(BOND)=1997.469 E(ANGL)=1468.281 | | E(DIHE)=675.425 E(IMPR)=146.631 E(VDW )=637.044 E(ELEC)=-14615.772 | | E(HARM)=1394.230 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=20.343 | | 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 100 steps ----------------------- | E(kin)+E(total)=840.187 E(kin)=279.397 temperature=19.406 | | Etotal =646.717 grad(E)=1.541 E(BOND)=135.503 E(ANGL)=120.490 | | E(DIHE)=9.349 E(IMPR)=7.630 E(VDW )=90.795 E(ELEC)=142.804 | | E(HARM)=418.027 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2195.523 E(kin)=5705.446 temperature=396.289 | | Etotal =-7900.970 grad(E)=33.625 E(BOND)=2112.711 E(ANGL)=1513.770 | | E(DIHE)=687.382 E(IMPR)=148.065 E(VDW )=660.424 E(ELEC)=-14473.726 | | E(HARM)=1417.213 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=20.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2206.457 E(kin)=5767.359 temperature=400.589 | | Etotal =-7973.816 grad(E)=33.538 E(BOND)=2075.284 E(ANGL)=1496.191 | | E(DIHE)=673.976 E(IMPR)=139.820 E(VDW )=679.047 E(ELEC)=-14537.840 | | E(HARM)=1463.770 E(CDIH)=11.291 E(NCS )=0.000 E(NOE )=24.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.382 E(kin)=84.795 temperature=5.890 | | Etotal =89.906 grad(E)=0.709 E(BOND)=46.784 E(ANGL)=61.682 | | E(DIHE)=8.481 E(IMPR)=5.291 E(VDW )=44.975 E(ELEC)=80.751 | | E(HARM)=36.917 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=2.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2554.789 E(kin)=5614.386 temperature=389.964 | | Etotal =-8169.175 grad(E)=33.042 E(BOND)=2023.407 E(ANGL)=1477.584 | | E(DIHE)=674.942 E(IMPR)=144.361 E(VDW )=651.045 E(ELEC)=-14589.795 | | E(HARM)=1417.410 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=21.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=729.379 E(kin)=257.175 temperature=17.863 | | Etotal =548.275 grad(E)=1.369 E(BOND)=119.649 E(ANGL)=105.451 | | E(DIHE)=9.094 E(IMPR)=7.645 E(VDW )=81.007 E(ELEC)=130.838 | | E(HARM)=343.550 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=3.564 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2278.917 E(kin)=5921.945 temperature=411.326 | | Etotal =-8200.862 grad(E)=32.515 E(BOND)=1989.750 E(ANGL)=1390.881 | | E(DIHE)=694.511 E(IMPR)=135.356 E(VDW )=722.692 E(ELEC)=-14502.206 | | E(HARM)=1335.372 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=16.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.207 E(kin)=5777.685 temperature=401.306 | | Etotal =-7972.893 grad(E)=33.539 E(BOND)=2063.018 E(ANGL)=1492.532 | | E(DIHE)=684.720 E(IMPR)=145.992 E(VDW )=612.170 E(ELEC)=-14463.915 | | E(HARM)=1460.859 E(CDIH)=10.904 E(NCS )=0.000 E(NOE )=20.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.028 E(kin)=63.027 temperature=4.378 | | Etotal =81.732 grad(E)=0.500 E(BOND)=50.279 E(ANGL)=51.025 | | E(DIHE)=8.351 E(IMPR)=2.925 E(VDW )=64.640 E(ELEC)=57.712 | | E(HARM)=70.554 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=3.842 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2464.894 E(kin)=5655.211 temperature=392.799 | | Etotal =-8120.104 grad(E)=33.166 E(BOND)=2033.310 E(ANGL)=1481.321 | | E(DIHE)=677.386 E(IMPR)=144.769 E(VDW )=641.326 E(ELEC)=-14558.325 | | E(HARM)=1428.272 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=21.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=650.846 E(kin)=235.791 temperature=16.378 | | Etotal =484.095 grad(E)=1.230 E(BOND)=107.996 E(ANGL)=95.040 | | E(DIHE)=9.869 E(IMPR)=6.817 E(VDW )=79.054 E(ELEC)=129.006 | | E(HARM)=300.197 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=3.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.02094 -3.72515 8.95801 velocity [A/ps] : -0.00734 0.01769 0.02439 ang. mom. [amu A/ps] : 55719.94444 78510.31588 56722.39440 kin. ener. [Kcal/mol] : 0.27751 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1900 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.02094 -3.72515 8.95801 velocity [A/ps] : -0.02901 -0.00682 0.01932 ang. mom. [amu A/ps] :-118303.19640-425506.10241 -29034.90824 kin. ener. [Kcal/mol] : 0.36413 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.02094 -3.72515 8.95801 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)=-2423.056 E(kin)=7113.179 temperature=494.067 | | Etotal =-9536.235 grad(E)=32.064 E(BOND)=1989.750 E(ANGL)=1390.881 | | E(DIHE)=694.511 E(IMPR)=135.356 E(VDW )=722.692 E(ELEC)=-14502.206 | | E(HARM)=0.000 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=16.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=795.530 E(kin)=7043.387 temperature=489.219 | | Etotal =-6247.857 grad(E)=38.424 E(BOND)=2604.308 E(ANGL)=1873.805 | | E(DIHE)=688.147 E(IMPR)=159.507 E(VDW )=459.293 E(ELEC)=-14032.604 | | E(HARM)=1960.341 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=28.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-611.518 E(kin)=6670.674 temperature=463.331 | | Etotal =-7282.192 grad(E)=36.217 E(BOND)=2375.604 E(ANGL)=1677.359 | | E(DIHE)=688.094 E(IMPR)=151.957 E(VDW )=577.722 E(ELEC)=-14278.968 | | E(HARM)=1491.107 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=23.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1083.406 E(kin)=239.172 temperature=16.612 | | Etotal =978.277 grad(E)=1.535 E(BOND)=160.835 E(ANGL)=125.849 | | E(DIHE)=5.967 E(IMPR)=8.219 E(VDW )=110.246 E(ELEC)=169.650 | | E(HARM)=684.050 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=4.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=748.582 E(kin)=7083.979 temperature=492.039 | | Etotal =-6335.397 grad(E)=38.756 E(BOND)=2693.112 E(ANGL)=1966.499 | | E(DIHE)=673.613 E(IMPR)=154.196 E(VDW )=703.719 E(ELEC)=-14368.838 | | E(HARM)=1793.820 E(CDIH)=18.607 E(NCS )=0.000 E(NOE )=29.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=776.318 E(kin)=7208.084 temperature=500.659 | | Etotal =-6431.766 grad(E)=38.093 E(BOND)=2599.935 E(ANGL)=1854.530 | | E(DIHE)=677.596 E(IMPR)=166.820 E(VDW )=604.975 E(ELEC)=-14146.319 | | E(HARM)=1770.537 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=26.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.164 E(kin)=77.724 temperature=5.399 | | Etotal =89.780 grad(E)=0.468 E(BOND)=69.418 E(ANGL)=57.221 | | E(DIHE)=3.992 E(IMPR)=7.479 E(VDW )=85.026 E(ELEC)=93.594 | | E(HARM)=63.714 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=82.400 E(kin)=6939.379 temperature=481.995 | | Etotal =-6856.979 grad(E)=37.155 E(BOND)=2487.770 E(ANGL)=1765.944 | | E(DIHE)=682.845 E(IMPR)=159.389 E(VDW )=591.348 E(ELEC)=-14212.643 | | E(HARM)=1630.822 E(CDIH)=12.767 E(NCS )=0.000 E(NOE )=24.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1034.347 E(kin)=322.218 temperature=22.381 | | Etotal =814.462 grad(E)=1.472 E(BOND)=167.106 E(ANGL)=131.922 | | E(DIHE)=7.302 E(IMPR)=10.815 E(VDW )=99.385 E(ELEC)=152.215 | | E(HARM)=505.482 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=4.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=697.023 E(kin)=7214.252 temperature=501.087 | | Etotal =-6517.229 grad(E)=37.910 E(BOND)=2537.988 E(ANGL)=1866.808 | | E(DIHE)=681.584 E(IMPR)=165.003 E(VDW )=625.436 E(ELEC)=-14225.976 | | E(HARM)=1797.151 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=25.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=685.179 E(kin)=7209.232 temperature=500.739 | | Etotal =-6524.053 grad(E)=37.927 E(BOND)=2575.221 E(ANGL)=1826.740 | | E(DIHE)=672.908 E(IMPR)=156.151 E(VDW )=617.615 E(ELEC)=-14202.289 | | E(HARM)=1791.031 E(CDIH)=12.979 E(NCS )=0.000 E(NOE )=25.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.913 E(kin)=74.708 temperature=5.189 | | Etotal =76.179 grad(E)=0.574 E(BOND)=62.018 E(ANGL)=57.745 | | E(DIHE)=4.245 E(IMPR)=6.103 E(VDW )=48.132 E(ELEC)=64.771 | | E(HARM)=10.516 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=283.326 E(kin)=7029.330 temperature=488.243 | | Etotal =-6746.004 grad(E)=37.413 E(BOND)=2516.920 E(ANGL)=1786.209 | | E(DIHE)=679.533 E(IMPR)=158.310 E(VDW )=600.104 E(ELEC)=-14209.192 | | E(HARM)=1684.225 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=25.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=891.331 E(kin)=295.397 temperature=20.518 | | Etotal =684.688 grad(E)=1.299 E(BOND)=146.962 E(ANGL)=116.340 | | E(DIHE)=7.969 E(IMPR)=9.629 E(VDW )=86.663 E(ELEC)=129.879 | | E(HARM)=419.621 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=4.446 | | 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 470015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=648.931 E(kin)=7350.839 temperature=510.574 | | Etotal =-6701.909 grad(E)=36.822 E(BOND)=2479.700 E(ANGL)=1693.517 | | E(DIHE)=688.023 E(IMPR)=143.785 E(VDW )=638.507 E(ELEC)=-14137.776 | | E(HARM)=1747.878 E(CDIH)=17.457 E(NCS )=0.000 E(NOE )=26.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=667.871 E(kin)=7208.584 temperature=500.694 | | Etotal =-6540.713 grad(E)=37.846 E(BOND)=2577.215 E(ANGL)=1815.859 | | E(DIHE)=688.415 E(IMPR)=163.496 E(VDW )=625.097 E(ELEC)=-14214.454 | | E(HARM)=1770.033 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=20.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.339 E(kin)=65.833 temperature=4.573 | | Etotal =68.456 grad(E)=0.524 E(BOND)=52.728 E(ANGL)=62.290 | | E(DIHE)=5.128 E(IMPR)=11.582 E(VDW )=10.240 E(ELEC)=50.860 | | E(HARM)=15.858 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=3.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=379.462 E(kin)=7074.144 temperature=491.356 | | Etotal =-6694.681 grad(E)=37.521 E(BOND)=2531.994 E(ANGL)=1793.622 | | E(DIHE)=681.753 E(IMPR)=159.606 E(VDW )=606.352 E(ELEC)=-14210.507 | | E(HARM)=1705.677 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=23.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=789.750 E(kin)=269.356 temperature=18.709 | | Etotal =600.560 grad(E)=1.170 E(BOND)=132.571 E(ANGL)=106.236 | | E(DIHE)=8.306 E(IMPR)=10.398 E(VDW )=76.002 E(ELEC)=115.340 | | E(HARM)=365.383 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=4.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.00304 0.00555 0.00421 ang. mom. [amu A/ps] : 13580.10224 207835.07329 164597.94149 kin. ener. [Kcal/mol] : 0.01667 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: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.06943 -0.01705 0.01209 ang. mom. [amu A/ps] : -14976.30838-239964.97578 80854.86815 kin. ener. [Kcal/mol] : 1.51741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 469810 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)=114.118 E(kin)=7187.858 temperature=499.254 | | Etotal =-7073.740 grad(E)=36.408 E(BOND)=2479.700 E(ANGL)=1693.517 | | E(DIHE)=2064.070 E(IMPR)=143.785 E(VDW )=638.507 E(ELEC)=-14137.776 | | E(HARM)=0.000 E(CDIH)=17.457 E(NCS )=0.000 E(NOE )=26.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=32.164 E(kin)=7208.226 temperature=500.669 | | Etotal =-7176.062 grad(E)=36.740 E(BOND)=2389.752 E(ANGL)=2023.582 | | E(DIHE)=1686.445 E(IMPR)=189.230 E(VDW )=441.023 E(ELEC)=-13974.083 | | E(HARM)=0.000 E(CDIH)=23.628 E(NCS )=0.000 E(NOE )=44.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=157.377 E(kin)=7209.560 temperature=500.761 | | Etotal =-7052.182 grad(E)=36.775 E(BOND)=2447.184 E(ANGL)=1917.032 | | E(DIHE)=1837.566 E(IMPR)=181.463 E(VDW )=594.682 E(ELEC)=-14081.772 | | E(HARM)=0.000 E(CDIH)=17.296 E(NCS )=0.000 E(NOE )=34.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.536 E(kin)=83.017 temperature=5.766 | | Etotal =110.808 grad(E)=0.405 E(BOND)=63.733 E(ANGL)=81.031 | | E(DIHE)=103.316 E(IMPR)=20.485 E(VDW )=79.484 E(ELEC)=50.727 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=6.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-399.388 E(kin)=7270.758 temperature=505.012 | | Etotal =-7670.146 grad(E)=36.276 E(BOND)=2298.475 E(ANGL)=2008.745 | | E(DIHE)=1667.056 E(IMPR)=213.487 E(VDW )=349.900 E(ELEC)=-14279.737 | | E(HARM)=0.000 E(CDIH)=25.249 E(NCS )=0.000 E(NOE )=46.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-211.333 E(kin)=7254.661 temperature=503.894 | | Etotal =-7465.994 grad(E)=36.268 E(BOND)=2377.431 E(ANGL)=2030.568 | | E(DIHE)=1653.846 E(IMPR)=202.119 E(VDW )=358.309 E(ELEC)=-14152.060 | | E(HARM)=0.000 E(CDIH)=17.556 E(NCS )=0.000 E(NOE )=46.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.249 E(kin)=59.187 temperature=4.111 | | Etotal =126.604 grad(E)=0.396 E(BOND)=66.512 E(ANGL)=45.064 | | E(DIHE)=10.164 E(IMPR)=7.157 E(VDW )=28.837 E(ELEC)=88.434 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26.978 E(kin)=7232.110 temperature=502.328 | | Etotal =-7259.088 grad(E)=36.522 E(BOND)=2412.308 E(ANGL)=1973.800 | | E(DIHE)=1745.706 E(IMPR)=191.791 E(VDW )=476.496 E(ELEC)=-14116.916 | | E(HARM)=0.000 E(CDIH)=17.426 E(NCS )=0.000 E(NOE )=40.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.651 E(kin)=75.538 temperature=5.247 | | Etotal =238.670 grad(E)=0.474 E(BOND)=73.887 E(ANGL)=86.724 | | E(DIHE)=117.588 E(IMPR)=18.496 E(VDW )=132.449 E(ELEC)=80.200 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=8.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-657.336 E(kin)=7179.210 temperature=498.653 | | Etotal =-7836.546 grad(E)=36.341 E(BOND)=2289.244 E(ANGL)=2091.036 | | E(DIHE)=1592.516 E(IMPR)=210.388 E(VDW )=507.119 E(ELEC)=-14569.426 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=28.994 | | 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)=-568.126 E(kin)=7229.477 temperature=502.145 | | Etotal =-7797.603 grad(E)=35.828 E(BOND)=2333.726 E(ANGL)=2004.327 | | E(DIHE)=1627.657 E(IMPR)=209.413 E(VDW )=454.514 E(ELEC)=-14486.088 | | E(HARM)=0.000 E(CDIH)=14.062 E(NCS )=0.000 E(NOE )=44.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.171 E(kin)=75.207 temperature=5.224 | | Etotal =88.171 grad(E)=0.544 E(BOND)=60.496 E(ANGL)=56.164 | | E(DIHE)=25.355 E(IMPR)=5.667 E(VDW )=41.934 E(ELEC)=59.109 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=8.010 | | 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)=-207.360 E(kin)=7231.233 temperature=502.267 | | Etotal =-7438.593 grad(E)=36.291 E(BOND)=2386.114 E(ANGL)=1983.975 | | E(DIHE)=1706.356 E(IMPR)=197.665 E(VDW )=469.168 E(ELEC)=-14239.974 | | E(HARM)=0.000 E(CDIH)=16.305 E(NCS )=0.000 E(NOE )=41.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=309.889 E(kin)=75.438 temperature=5.240 | | Etotal =324.054 grad(E)=0.596 E(BOND)=78.941 E(ANGL)=79.200 | | E(DIHE)=111.933 E(IMPR)=17.544 E(VDW )=111.304 E(ELEC)=189.047 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=8.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-909.085 E(kin)=7231.391 temperature=502.278 | | Etotal =-8140.476 grad(E)=35.450 E(BOND)=2250.871 E(ANGL)=2056.772 | | E(DIHE)=1593.207 E(IMPR)=221.064 E(VDW )=471.791 E(ELEC)=-14784.038 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=32.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-743.810 E(kin)=7230.431 temperature=502.211 | | Etotal =-7974.240 grad(E)=35.620 E(BOND)=2308.599 E(ANGL)=2015.563 | | E(DIHE)=1582.691 E(IMPR)=212.599 E(VDW )=509.401 E(ELEC)=-14658.846 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=38.861 | | 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)=76.742 E(kin)=66.645 temperature=4.629 | | Etotal =115.002 grad(E)=0.502 E(BOND)=56.915 E(ANGL)=50.514 | | E(DIHE)=14.035 E(IMPR)=3.527 E(VDW )=21.959 E(ELEC)=79.072 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=7.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-341.473 E(kin)=7231.032 temperature=502.253 | | Etotal =-7572.505 grad(E)=36.123 E(BOND)=2366.735 E(ANGL)=1991.872 | | E(DIHE)=1675.440 E(IMPR)=201.398 E(VDW )=479.227 E(ELEC)=-14344.692 | | E(HARM)=0.000 E(CDIH)=16.451 E(NCS )=0.000 E(NOE )=41.063 | | 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 200 steps ----------------------- | E(kin)+E(total)=357.007 E(kin)=73.340 temperature=5.094 | | Etotal =368.594 grad(E)=0.643 E(BOND)=81.303 E(ANGL)=74.360 | | E(DIHE)=110.966 E(IMPR)=16.606 E(VDW )=98.567 E(ELEC)=247.517 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=8.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1155.507 E(kin)=7262.230 temperature=504.420 | | Etotal =-8417.737 grad(E)=34.445 E(BOND)=2254.261 E(ANGL)=1939.553 | | E(DIHE)=1594.910 E(IMPR)=206.001 E(VDW )=434.196 E(ELEC)=-14888.801 | | E(HARM)=0.000 E(CDIH)=17.388 E(NCS )=0.000 E(NOE )=24.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1044.375 E(kin)=7227.967 temperature=502.040 | | Etotal =-8272.342 grad(E)=35.180 E(BOND)=2274.341 E(ANGL)=2002.360 | | E(DIHE)=1599.984 E(IMPR)=213.465 E(VDW )=450.491 E(ELEC)=-14867.147 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=36.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.801 E(kin)=59.216 temperature=4.113 | | Etotal =93.397 grad(E)=0.532 E(BOND)=50.540 E(ANGL)=54.074 | | E(DIHE)=15.786 E(IMPR)=5.283 E(VDW )=18.531 E(ELEC)=26.406 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=8.388 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-482.053 E(kin)=7230.419 temperature=502.210 | | Etotal =-7712.472 grad(E)=35.934 E(BOND)=2348.256 E(ANGL)=1993.970 | | E(DIHE)=1660.349 E(IMPR)=203.812 E(VDW )=473.480 E(ELEC)=-14449.183 | | E(HARM)=0.000 E(CDIH)=16.636 E(NCS )=0.000 E(NOE )=40.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=426.736 E(kin)=70.751 temperature=4.914 | | Etotal =434.508 grad(E)=0.728 E(BOND)=84.646 E(ANGL)=70.894 | | E(DIHE)=103.979 E(IMPR)=15.795 E(VDW )=89.293 E(ELEC)=304.672 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=8.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1238.516 E(kin)=7223.315 temperature=501.717 | | Etotal =-8461.832 grad(E)=34.562 E(BOND)=2268.539 E(ANGL)=1936.524 | | E(DIHE)=1588.527 E(IMPR)=214.823 E(VDW )=491.148 E(ELEC)=-15018.795 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=43.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1159.057 E(kin)=7208.518 temperature=500.689 | | Etotal =-8367.574 grad(E)=35.011 E(BOND)=2261.826 E(ANGL)=1993.267 | | E(DIHE)=1592.686 E(IMPR)=212.545 E(VDW )=460.939 E(ELEC)=-14944.907 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=36.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.837 E(kin)=41.337 temperature=2.871 | | Etotal =60.152 grad(E)=0.370 E(BOND)=44.502 E(ANGL)=36.242 | | E(DIHE)=9.263 E(IMPR)=7.155 E(VDW )=14.802 E(ELEC)=37.897 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=6.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-594.887 E(kin)=7226.769 temperature=501.957 | | Etotal =-7821.656 grad(E)=35.780 E(BOND)=2333.851 E(ANGL)=1993.853 | | E(DIHE)=1649.072 E(IMPR)=205.267 E(VDW )=471.389 E(ELEC)=-14531.803 | | E(HARM)=0.000 E(CDIH)=17.100 E(NCS )=0.000 E(NOE )=39.616 | | 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 300 steps ----------------------- | E(kin)+E(total)=464.317 E(kin)=67.252 temperature=4.671 | | Etotal =466.412 grad(E)=0.763 E(BOND)=85.664 E(ANGL)=66.387 | | E(DIHE)=98.285 E(IMPR)=15.067 E(VDW )=81.870 E(ELEC)=334.252 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=8.474 | | 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 495662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1317.858 E(kin)=7212.654 temperature=500.976 | | Etotal =-8530.512 grad(E)=34.755 E(BOND)=2263.251 E(ANGL)=2005.334 | | E(DIHE)=1533.746 E(IMPR)=246.123 E(VDW )=516.363 E(ELEC)=-15143.169 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=37.592 | | 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)=-1277.551 E(kin)=7208.709 temperature=500.702 | | Etotal =-8486.260 grad(E)=34.855 E(BOND)=2242.626 E(ANGL)=2031.118 | | E(DIHE)=1557.427 E(IMPR)=226.684 E(VDW )=492.071 E(ELEC)=-15092.372 | | E(HARM)=0.000 E(CDIH)=16.921 E(NCS )=0.000 E(NOE )=39.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.172 E(kin)=38.396 temperature=2.667 | | Etotal =52.674 grad(E)=0.314 E(BOND)=41.805 E(ANGL)=31.710 | | E(DIHE)=11.988 E(IMPR)=10.405 E(VDW )=15.814 E(ELEC)=29.785 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-692.411 E(kin)=7224.189 temperature=501.777 | | Etotal =-7916.600 grad(E)=35.648 E(BOND)=2320.819 E(ANGL)=1999.176 | | E(DIHE)=1635.980 E(IMPR)=208.327 E(VDW )=474.344 E(ELEC)=-14611.885 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=39.565 | | 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 350 steps ----------------------- | E(kin)+E(total)=491.979 E(kin)=64.244 temperature=4.462 | | Etotal =490.861 grad(E)=0.786 E(BOND)=86.941 E(ANGL)=63.964 | | E(DIHE)=96.586 E(IMPR)=16.316 E(VDW )=76.376 E(ELEC)=366.563 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=7.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 502696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1541.923 E(kin)=7288.964 temperature=506.277 | | Etotal =-8830.887 grad(E)=34.187 E(BOND)=2213.886 E(ANGL)=1910.890 | | E(DIHE)=1544.395 E(IMPR)=225.065 E(VDW )=452.929 E(ELEC)=-15216.460 | | E(HARM)=0.000 E(CDIH)=13.731 E(NCS )=0.000 E(NOE )=24.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1421.719 E(kin)=7226.947 temperature=501.969 | | Etotal =-8648.666 grad(E)=34.709 E(BOND)=2224.595 E(ANGL)=1962.795 | | E(DIHE)=1542.861 E(IMPR)=225.620 E(VDW )=488.807 E(ELEC)=-15148.207 | | E(HARM)=0.000 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=40.069 | | 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)=67.036 E(kin)=33.577 temperature=2.332 | | Etotal =78.735 grad(E)=0.258 E(BOND)=44.272 E(ANGL)=43.626 | | E(DIHE)=6.479 E(IMPR)=8.835 E(VDW )=38.093 E(ELEC)=39.836 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=7.308 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-783.574 E(kin)=7224.534 temperature=501.801 | | Etotal =-8008.108 grad(E)=35.531 E(BOND)=2308.791 E(ANGL)=1994.629 | | E(DIHE)=1624.340 E(IMPR)=210.488 E(VDW )=476.152 E(ELEC)=-14678.925 | | E(HARM)=0.000 E(CDIH)=16.789 E(NCS )=0.000 E(NOE )=39.628 | | 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 400 steps ----------------------- | E(kin)+E(total)=520.121 E(kin)=61.263 temperature=4.255 | | Etotal =519.825 grad(E)=0.804 E(BOND)=88.722 E(ANGL)=62.949 | | E(DIHE)=95.480 E(IMPR)=16.596 E(VDW )=72.859 E(ELEC)=386.305 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=7.890 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1563.569 E(kin)=7262.708 temperature=504.453 | | Etotal =-8826.277 grad(E)=34.373 E(BOND)=2210.717 E(ANGL)=1971.126 | | E(DIHE)=1554.680 E(IMPR)=230.224 E(VDW )=412.827 E(ELEC)=-15272.974 | | E(HARM)=0.000 E(CDIH)=29.928 E(NCS )=0.000 E(NOE )=37.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1521.270 E(kin)=7200.696 temperature=500.146 | | Etotal =-8721.966 grad(E)=34.629 E(BOND)=2212.875 E(ANGL)=1985.473 | | E(DIHE)=1545.103 E(IMPR)=234.514 E(VDW )=439.973 E(ELEC)=-15192.491 | | E(HARM)=0.000 E(CDIH)=20.487 E(NCS )=0.000 E(NOE )=32.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.041 E(kin)=39.107 temperature=2.716 | | Etotal =47.718 grad(E)=0.270 E(BOND)=34.481 E(ANGL)=30.791 | | E(DIHE)=12.887 E(IMPR)=8.109 E(VDW )=28.324 E(ELEC)=33.364 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=8.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-865.540 E(kin)=7221.885 temperature=501.617 | | Etotal =-8087.425 grad(E)=35.431 E(BOND)=2298.134 E(ANGL)=1993.612 | | E(DIHE)=1615.536 E(IMPR)=213.158 E(VDW )=472.132 E(ELEC)=-14735.988 | | E(HARM)=0.000 E(CDIH)=17.200 E(NCS )=0.000 E(NOE )=38.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=542.491 E(kin)=59.684 temperature=4.146 | | Etotal =539.237 grad(E)=0.814 E(BOND)=89.653 E(ANGL)=60.299 | | E(DIHE)=93.499 E(IMPR)=17.582 E(VDW )=70.264 E(ELEC)=398.527 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=8.296 | | 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 518600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1627.541 E(kin)=7167.342 temperature=497.829 | | Etotal =-8794.883 grad(E)=34.486 E(BOND)=2216.793 E(ANGL)=2030.834 | | E(DIHE)=1539.322 E(IMPR)=226.505 E(VDW )=357.753 E(ELEC)=-15214.995 | | E(HARM)=0.000 E(CDIH)=15.431 E(NCS )=0.000 E(NOE )=33.476 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1608.934 E(kin)=7204.658 temperature=500.421 | | Etotal =-8813.591 grad(E)=34.527 E(BOND)=2215.835 E(ANGL)=1981.211 | | E(DIHE)=1539.978 E(IMPR)=227.264 E(VDW )=433.131 E(ELEC)=-15264.285 | | E(HARM)=0.000 E(CDIH)=19.535 E(NCS )=0.000 E(NOE )=33.740 | | 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)=32.858 E(kin)=53.135 temperature=3.691 | | Etotal =58.299 grad(E)=0.363 E(BOND)=35.535 E(ANGL)=35.526 | | E(DIHE)=9.016 E(IMPR)=5.871 E(VDW )=35.998 E(ELEC)=43.224 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=6.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-939.880 E(kin)=7220.162 temperature=501.498 | | Etotal =-8160.042 grad(E)=35.340 E(BOND)=2289.904 E(ANGL)=1992.371 | | E(DIHE)=1607.980 E(IMPR)=214.569 E(VDW )=468.232 E(ELEC)=-14788.818 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=38.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=560.991 E(kin)=59.287 temperature=4.118 | | Etotal =556.325 grad(E)=0.826 E(BOND)=89.274 E(ANGL)=58.416 | | E(DIHE)=91.595 E(IMPR)=17.308 E(VDW )=68.628 E(ELEC)=410.179 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=8.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 527732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1662.999 E(kin)=7232.719 temperature=502.370 | | Etotal =-8895.718 grad(E)=34.158 E(BOND)=2183.104 E(ANGL)=2035.655 | | E(DIHE)=1530.353 E(IMPR)=219.297 E(VDW )=498.285 E(ELEC)=-15417.666 | | E(HARM)=0.000 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=41.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1611.286 E(kin)=7204.230 temperature=500.391 | | Etotal =-8815.516 grad(E)=34.451 E(BOND)=2201.242 E(ANGL)=2012.140 | | E(DIHE)=1542.404 E(IMPR)=218.872 E(VDW )=394.120 E(ELEC)=-15244.342 | | E(HARM)=0.000 E(CDIH)=18.550 E(NCS )=0.000 E(NOE )=41.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.053 E(kin)=41.034 temperature=2.850 | | Etotal =50.895 grad(E)=0.311 E(BOND)=39.999 E(ANGL)=39.880 | | E(DIHE)=6.990 E(IMPR)=6.983 E(VDW )=44.026 E(ELEC)=71.252 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=5.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1000.917 E(kin)=7218.714 temperature=501.397 | | Etotal =-8219.631 grad(E)=35.259 E(BOND)=2281.844 E(ANGL)=1994.169 | | E(DIHE)=1602.018 E(IMPR)=214.960 E(VDW )=461.494 E(ELEC)=-14830.229 | | E(HARM)=0.000 E(CDIH)=17.535 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=568.703 E(kin)=58.047 temperature=4.032 | | Etotal =563.121 grad(E)=0.834 E(BOND)=89.668 E(ANGL)=57.263 | | E(DIHE)=89.369 E(IMPR)=16.682 E(VDW )=70.084 E(ELEC)=412.992 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=8.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1749.923 E(kin)=7165.746 temperature=497.718 | | Etotal =-8915.669 grad(E)=34.511 E(BOND)=2166.532 E(ANGL)=2017.350 | | E(DIHE)=1526.067 E(IMPR)=239.296 E(VDW )=434.157 E(ELEC)=-15362.394 | | E(HARM)=0.000 E(CDIH)=33.760 E(NCS )=0.000 E(NOE )=29.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1738.020 E(kin)=7208.762 temperature=500.706 | | Etotal =-8946.782 grad(E)=34.395 E(BOND)=2186.755 E(ANGL)=1989.364 | | E(DIHE)=1518.334 E(IMPR)=227.246 E(VDW )=485.342 E(ELEC)=-15411.872 | | E(HARM)=0.000 E(CDIH)=19.034 E(NCS )=0.000 E(NOE )=39.014 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.998 E(kin)=40.283 temperature=2.798 | | Etotal =48.261 grad(E)=0.248 E(BOND)=37.776 E(ANGL)=41.787 | | E(DIHE)=8.420 E(IMPR)=6.487 E(VDW )=46.235 E(ELEC)=57.984 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1062.342 E(kin)=7217.885 temperature=501.340 | | Etotal =-8280.227 grad(E)=35.187 E(BOND)=2273.920 E(ANGL)=1993.768 | | E(DIHE)=1595.045 E(IMPR)=215.984 E(VDW )=463.482 E(ELEC)=-14878.699 | | E(HARM)=0.000 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=38.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=581.476 E(kin)=56.846 temperature=3.948 | | Etotal =575.555 grad(E)=0.836 E(BOND)=90.443 E(ANGL)=56.152 | | E(DIHE)=88.669 E(IMPR)=16.436 E(VDW )=68.731 E(ELEC)=427.167 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=7.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1770.657 E(kin)=7205.531 temperature=500.481 | | Etotal =-8976.188 grad(E)=34.618 E(BOND)=2178.193 E(ANGL)=1997.769 | | E(DIHE)=1520.869 E(IMPR)=213.340 E(VDW )=325.891 E(ELEC)=-15260.827 | | E(HARM)=0.000 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=35.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1739.792 E(kin)=7203.197 temperature=500.319 | | Etotal =-8942.989 grad(E)=34.395 E(BOND)=2192.695 E(ANGL)=1991.720 | | E(DIHE)=1529.367 E(IMPR)=226.989 E(VDW )=387.376 E(ELEC)=-15316.829 | | E(HARM)=0.000 E(CDIH)=17.351 E(NCS )=0.000 E(NOE )=28.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.356 E(kin)=42.792 temperature=2.972 | | Etotal =48.379 grad(E)=0.283 E(BOND)=28.036 E(ANGL)=30.216 | | E(DIHE)=6.094 E(IMPR)=9.575 E(VDW )=36.739 E(ELEC)=35.802 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=4.530 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1114.453 E(kin)=7216.755 temperature=501.261 | | Etotal =-8331.208 grad(E)=35.126 E(BOND)=2267.672 E(ANGL)=1993.611 | | E(DIHE)=1589.993 E(IMPR)=216.830 E(VDW )=457.627 E(ELEC)=-14912.401 | | E(HARM)=0.000 E(CDIH)=17.636 E(NCS )=0.000 E(NOE )=37.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=587.142 E(kin)=56.028 temperature=3.892 | | Etotal =580.648 grad(E)=0.834 E(BOND)=89.887 E(ANGL)=54.599 | | E(DIHE)=86.986 E(IMPR)=16.279 E(VDW )=69.826 E(ELEC)=426.807 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1758.180 E(kin)=7164.839 temperature=497.655 | | Etotal =-8923.020 grad(E)=34.862 E(BOND)=2206.551 E(ANGL)=1974.976 | | E(DIHE)=1503.663 E(IMPR)=238.503 E(VDW )=419.438 E(ELEC)=-15321.105 | | E(HARM)=0.000 E(CDIH)=23.060 E(NCS )=0.000 E(NOE )=31.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1761.289 E(kin)=7196.324 temperature=499.842 | | Etotal =-8957.613 grad(E)=34.398 E(BOND)=2187.635 E(ANGL)=1981.689 | | E(DIHE)=1509.965 E(IMPR)=218.902 E(VDW )=399.405 E(ELEC)=-15307.502 | | E(HARM)=0.000 E(CDIH)=19.302 E(NCS )=0.000 E(NOE )=32.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.757 E(kin)=42.163 temperature=2.929 | | Etotal =47.192 grad(E)=0.434 E(BOND)=37.764 E(ANGL)=36.829 | | E(DIHE)=10.782 E(IMPR)=8.249 E(VDW )=20.349 E(ELEC)=26.673 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1160.656 E(kin)=7215.296 temperature=501.160 | | Etotal =-8375.951 grad(E)=35.074 E(BOND)=2261.955 E(ANGL)=1992.759 | | E(DIHE)=1584.276 E(IMPR)=216.978 E(VDW )=453.469 E(ELEC)=-14940.623 | | E(HARM)=0.000 E(CDIH)=17.755 E(NCS )=0.000 E(NOE )=37.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=589.815 E(kin)=55.404 temperature=3.848 | | Etotal =582.455 grad(E)=0.834 E(BOND)=89.606 E(ANGL)=53.614 | | E(DIHE)=86.366 E(IMPR)=15.850 E(VDW )=69.151 E(ELEC)=423.742 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=7.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1880.186 E(kin)=7190.190 temperature=499.416 | | Etotal =-9070.376 grad(E)=34.476 E(BOND)=2150.726 E(ANGL)=2002.459 | | E(DIHE)=1498.977 E(IMPR)=258.651 E(VDW )=375.685 E(ELEC)=-15400.762 | | E(HARM)=0.000 E(CDIH)=12.210 E(NCS )=0.000 E(NOE )=31.677 | | 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)=-1814.440 E(kin)=7213.678 temperature=501.047 | | Etotal =-9028.118 grad(E)=34.369 E(BOND)=2189.778 E(ANGL)=1971.946 | | E(DIHE)=1510.305 E(IMPR)=245.592 E(VDW )=372.784 E(ELEC)=-15373.986 | | E(HARM)=0.000 E(CDIH)=22.684 E(NCS )=0.000 E(NOE )=32.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.463 E(kin)=48.535 temperature=3.371 | | Etotal =63.581 grad(E)=0.316 E(BOND)=39.184 E(ANGL)=34.309 | | E(DIHE)=7.658 E(IMPR)=6.252 E(VDW )=35.087 E(ELEC)=32.747 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=4.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1204.242 E(kin)=7215.188 temperature=501.152 | | Etotal =-8419.429 grad(E)=35.027 E(BOND)=2257.143 E(ANGL)=1991.372 | | E(DIHE)=1579.345 E(IMPR)=218.886 E(VDW )=448.090 E(ELEC)=-14969.514 | | E(HARM)=0.000 E(CDIH)=18.084 E(NCS )=0.000 E(NOE )=37.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=592.795 E(kin)=54.974 temperature=3.818 | | Etotal =585.979 grad(E)=0.829 E(BOND)=88.997 E(ANGL)=52.804 | | E(DIHE)=85.476 E(IMPR)=16.972 E(VDW )=70.358 E(ELEC)=423.490 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=7.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1884.369 E(kin)=7185.289 temperature=499.076 | | Etotal =-9069.658 grad(E)=34.616 E(BOND)=2215.454 E(ANGL)=1939.991 | | E(DIHE)=1529.295 E(IMPR)=247.799 E(VDW )=480.280 E(ELEC)=-15528.657 | | E(HARM)=0.000 E(CDIH)=24.260 E(NCS )=0.000 E(NOE )=21.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1883.161 E(kin)=7199.449 temperature=500.059 | | Etotal =-9082.610 grad(E)=34.305 E(BOND)=2192.561 E(ANGL)=1949.004 | | E(DIHE)=1524.015 E(IMPR)=246.902 E(VDW )=457.266 E(ELEC)=-15503.461 | | E(HARM)=0.000 E(CDIH)=21.435 E(NCS )=0.000 E(NOE )=29.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.873 E(kin)=30.968 temperature=2.151 | | Etotal =33.045 grad(E)=0.161 E(BOND)=37.908 E(ANGL)=39.350 | | E(DIHE)=10.278 E(IMPR)=9.009 E(VDW )=31.503 E(ELEC)=42.072 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=3.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1246.674 E(kin)=7214.204 temperature=501.084 | | Etotal =-8460.878 grad(E)=34.982 E(BOND)=2253.107 E(ANGL)=1988.724 | | E(DIHE)=1575.887 E(IMPR)=220.637 E(VDW )=448.663 E(ELEC)=-15002.885 | | E(HARM)=0.000 E(CDIH)=18.293 E(NCS )=0.000 E(NOE )=36.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=597.050 E(kin)=53.923 temperature=3.745 | | Etotal =589.702 grad(E)=0.822 E(BOND)=88.089 E(ANGL)=53.065 | | E(DIHE)=83.878 E(IMPR)=17.919 E(VDW )=68.613 E(ELEC)=430.059 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=7.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1863.927 E(kin)=7176.582 temperature=498.471 | | Etotal =-9040.509 grad(E)=34.227 E(BOND)=2198.704 E(ANGL)=2003.766 | | E(DIHE)=1499.621 E(IMPR)=224.826 E(VDW )=455.569 E(ELEC)=-15464.003 | | E(HARM)=0.000 E(CDIH)=11.818 E(NCS )=0.000 E(NOE )=29.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1915.847 E(kin)=7195.691 temperature=499.798 | | Etotal =-9111.538 grad(E)=34.172 E(BOND)=2176.542 E(ANGL)=1950.017 | | E(DIHE)=1519.199 E(IMPR)=232.247 E(VDW )=410.704 E(ELEC)=-15448.653 | | E(HARM)=0.000 E(CDIH)=17.941 E(NCS )=0.000 E(NOE )=30.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.664 E(kin)=50.710 temperature=3.522 | | Etotal =62.049 grad(E)=0.428 E(BOND)=39.558 E(ANGL)=58.433 | | E(DIHE)=15.874 E(IMPR)=10.975 E(VDW )=57.054 E(ELEC)=65.021 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=9.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1286.037 E(kin)=7213.115 temperature=501.008 | | Etotal =-8499.152 grad(E)=34.934 E(BOND)=2248.603 E(ANGL)=1986.447 | | E(DIHE)=1572.552 E(IMPR)=221.320 E(VDW )=446.430 E(ELEC)=-15029.107 | | E(HARM)=0.000 E(CDIH)=18.272 E(NCS )=0.000 E(NOE )=36.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=600.295 E(kin)=53.916 temperature=3.745 | | Etotal =592.417 grad(E)=0.827 E(BOND)=87.862 E(ANGL)=54.167 | | E(DIHE)=82.550 E(IMPR)=17.798 E(VDW )=68.572 E(ELEC)=430.489 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=8.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1833.536 E(kin)=7289.907 temperature=506.342 | | Etotal =-9123.443 grad(E)=33.689 E(BOND)=2122.150 E(ANGL)=1905.118 | | E(DIHE)=1506.213 E(IMPR)=254.590 E(VDW )=340.219 E(ELEC)=-15291.375 | | E(HARM)=0.000 E(CDIH)=14.314 E(NCS )=0.000 E(NOE )=25.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1874.647 E(kin)=7196.064 temperature=499.824 | | Etotal =-9070.711 grad(E)=34.281 E(BOND)=2185.333 E(ANGL)=2004.873 | | E(DIHE)=1500.463 E(IMPR)=236.360 E(VDW )=355.674 E(ELEC)=-15407.170 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=36.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.626 E(kin)=48.848 temperature=3.393 | | Etotal =58.943 grad(E)=0.365 E(BOND)=36.497 E(ANGL)=36.255 | | E(DIHE)=4.838 E(IMPR)=14.123 E(VDW )=33.426 E(ELEC)=65.161 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=7.309 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1318.738 E(kin)=7212.168 temperature=500.942 | | Etotal =-8530.905 grad(E)=34.898 E(BOND)=2245.088 E(ANGL)=1987.470 | | E(DIHE)=1568.547 E(IMPR)=222.155 E(VDW )=441.388 E(ELEC)=-15050.111 | | E(HARM)=0.000 E(CDIH)=18.203 E(NCS )=0.000 E(NOE )=36.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=598.812 E(kin)=53.789 temperature=3.736 | | Etotal =590.588 grad(E)=0.822 E(BOND)=87.034 E(ANGL)=53.497 | | E(DIHE)=81.914 E(IMPR)=17.947 E(VDW )=70.251 E(ELEC)=427.505 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=8.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1889.364 E(kin)=7239.698 temperature=502.855 | | Etotal =-9129.062 grad(E)=33.810 E(BOND)=2139.451 E(ANGL)=1932.808 | | E(DIHE)=1548.765 E(IMPR)=236.140 E(VDW )=262.964 E(ELEC)=-15285.550 | | E(HARM)=0.000 E(CDIH)=13.950 E(NCS )=0.000 E(NOE )=22.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1883.757 E(kin)=7204.102 temperature=500.382 | | Etotal =-9087.858 grad(E)=34.303 E(BOND)=2187.509 E(ANGL)=1940.715 | | E(DIHE)=1529.065 E(IMPR)=242.508 E(VDW )=276.581 E(ELEC)=-15311.003 | | E(HARM)=0.000 E(CDIH)=18.233 E(NCS )=0.000 E(NOE )=28.534 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.681 E(kin)=41.883 temperature=2.909 | | Etotal =46.174 grad(E)=0.392 E(BOND)=39.837 E(ANGL)=35.962 | | E(DIHE)=10.090 E(IMPR)=11.740 E(VDW )=42.063 E(ELEC)=52.299 | | E(HARM)=0.000 E(CDIH)=4.105 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1348.476 E(kin)=7211.743 temperature=500.913 | | Etotal =-8560.219 grad(E)=34.867 E(BOND)=2242.057 E(ANGL)=1985.010 | | E(DIHE)=1566.469 E(IMPR)=223.226 E(VDW )=432.714 E(ELEC)=-15063.842 | | E(HARM)=0.000 E(CDIH)=18.205 E(NCS )=0.000 E(NOE )=35.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=596.365 E(kin)=53.259 temperature=3.699 | | Etotal =588.231 grad(E)=0.816 E(BOND)=86.169 E(ANGL)=53.743 | | E(DIHE)=80.248 E(IMPR)=18.250 E(VDW )=78.248 E(ELEC)=420.332 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=8.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1974.424 E(kin)=7252.334 temperature=503.732 | | Etotal =-9226.758 grad(E)=33.830 E(BOND)=2137.463 E(ANGL)=1873.004 | | E(DIHE)=1492.087 E(IMPR)=224.057 E(VDW )=371.199 E(ELEC)=-15371.522 | | E(HARM)=0.000 E(CDIH)=19.077 E(NCS )=0.000 E(NOE )=27.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.023 E(kin)=7209.963 temperature=500.789 | | Etotal =-9112.986 grad(E)=34.322 E(BOND)=2194.277 E(ANGL)=1927.157 | | E(DIHE)=1509.525 E(IMPR)=231.228 E(VDW )=337.882 E(ELEC)=-15361.333 | | E(HARM)=0.000 E(CDIH)=18.783 E(NCS )=0.000 E(NOE )=29.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.238 E(kin)=35.183 temperature=2.444 | | Etotal =50.713 grad(E)=0.286 E(BOND)=43.120 E(ANGL)=36.576 | | E(DIHE)=13.537 E(IMPR)=4.540 E(VDW )=44.124 E(ELEC)=52.671 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=5.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1376.203 E(kin)=7211.654 temperature=500.907 | | Etotal =-8587.857 grad(E)=34.840 E(BOND)=2239.668 E(ANGL)=1982.117 | | E(DIHE)=1563.622 E(IMPR)=223.627 E(VDW )=427.973 E(ELEC)=-15078.716 | | E(HARM)=0.000 E(CDIH)=18.234 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=593.730 E(kin)=52.505 temperature=3.647 | | Etotal =585.967 grad(E)=0.806 E(BOND)=85.178 E(ANGL)=54.496 | | E(DIHE)=79.253 E(IMPR)=17.902 E(VDW )=79.632 E(ELEC)=414.955 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=8.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1889.431 E(kin)=7139.360 temperature=495.885 | | Etotal =-9028.791 grad(E)=34.393 E(BOND)=2181.817 E(ANGL)=1947.879 | | E(DIHE)=1498.285 E(IMPR)=233.558 E(VDW )=274.736 E(ELEC)=-15211.496 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=25.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1948.117 E(kin)=7186.443 temperature=499.156 | | Etotal =-9134.561 grad(E)=34.243 E(BOND)=2179.899 E(ANGL)=1965.095 | | E(DIHE)=1504.767 E(IMPR)=229.140 E(VDW )=299.627 E(ELEC)=-15360.463 | | E(HARM)=0.000 E(CDIH)=17.249 E(NCS )=0.000 E(NOE )=30.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.670 E(kin)=35.904 temperature=2.494 | | Etotal =48.965 grad(E)=0.282 E(BOND)=38.093 E(ANGL)=29.160 | | E(DIHE)=10.382 E(IMPR)=7.487 E(VDW )=38.047 E(ELEC)=64.071 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=4.262 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1403.437 E(kin)=7210.454 temperature=500.823 | | Etotal =-8613.891 grad(E)=34.811 E(BOND)=2236.822 E(ANGL)=1981.306 | | E(DIHE)=1560.819 E(IMPR)=223.889 E(VDW )=421.861 E(ELEC)=-15092.133 | | E(HARM)=0.000 E(CDIH)=18.187 E(NCS )=0.000 E(NOE )=35.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=592.110 E(kin)=52.112 temperature=3.620 | | Etotal =583.674 grad(E)=0.799 E(BOND)=84.504 E(ANGL)=53.684 | | E(DIHE)=78.384 E(IMPR)=17.586 E(VDW )=82.796 E(ELEC)=409.614 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=8.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1760.079 E(kin)=7156.472 temperature=497.074 | | Etotal =-8916.551 grad(E)=34.790 E(BOND)=2217.205 E(ANGL)=2049.459 | | E(DIHE)=1488.041 E(IMPR)=227.648 E(VDW )=201.834 E(ELEC)=-15139.051 | | E(HARM)=0.000 E(CDIH)=15.054 E(NCS )=0.000 E(NOE )=23.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.508 E(kin)=7184.063 temperature=498.990 | | Etotal =-8966.571 grad(E)=34.387 E(BOND)=2189.481 E(ANGL)=1979.819 | | E(DIHE)=1496.917 E(IMPR)=232.619 E(VDW )=250.242 E(ELEC)=-15160.676 | | E(HARM)=0.000 E(CDIH)=19.356 E(NCS )=0.000 E(NOE )=25.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.370 E(kin)=40.481 temperature=2.812 | | Etotal =38.747 grad(E)=0.172 E(BOND)=31.566 E(ANGL)=47.837 | | E(DIHE)=10.695 E(IMPR)=6.758 E(VDW )=25.211 E(ELEC)=32.633 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=4.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1420.667 E(kin)=7209.254 temperature=500.740 | | Etotal =-8629.922 grad(E)=34.792 E(BOND)=2234.670 E(ANGL)=1981.239 | | E(DIHE)=1557.915 E(IMPR)=224.286 E(VDW )=414.060 E(ELEC)=-15095.248 | | E(HARM)=0.000 E(CDIH)=18.240 E(NCS )=0.000 E(NOE )=34.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=583.912 E(kin)=51.932 temperature=3.607 | | Etotal =575.026 grad(E)=0.787 E(BOND)=83.420 E(ANGL)=53.433 | | E(DIHE)=77.764 E(IMPR)=17.338 E(VDW )=88.603 E(ELEC)=400.512 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=8.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1878.482 E(kin)=7277.937 temperature=505.511 | | Etotal =-9156.419 grad(E)=33.835 E(BOND)=2125.241 E(ANGL)=1874.140 | | E(DIHE)=1486.545 E(IMPR)=228.699 E(VDW )=246.595 E(ELEC)=-15175.631 | | E(HARM)=0.000 E(CDIH)=14.309 E(NCS )=0.000 E(NOE )=43.683 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1808.045 E(kin)=7214.500 temperature=501.104 | | Etotal =-9022.544 grad(E)=34.420 E(BOND)=2192.052 E(ANGL)=1956.932 | | E(DIHE)=1493.112 E(IMPR)=227.874 E(VDW )=220.482 E(ELEC)=-15163.765 | | E(HARM)=0.000 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=33.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.040 E(kin)=48.836 temperature=3.392 | | Etotal =57.991 grad(E)=0.361 E(BOND)=43.927 E(ANGL)=35.902 | | E(DIHE)=10.439 E(IMPR)=3.096 E(VDW )=21.745 E(ELEC)=23.108 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=4.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1437.510 E(kin)=7209.482 temperature=500.756 | | Etotal =-8646.992 grad(E)=34.776 E(BOND)=2232.817 E(ANGL)=1980.182 | | E(DIHE)=1555.097 E(IMPR)=224.442 E(VDW )=405.644 E(ELEC)=-15098.227 | | E(HARM)=0.000 E(CDIH)=18.190 E(NCS )=0.000 E(NOE )=34.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=576.545 E(kin)=51.812 temperature=3.599 | | Etotal =568.187 grad(E)=0.777 E(BOND)=82.557 E(ANGL)=53.025 | | E(DIHE)=77.225 E(IMPR)=16.985 E(VDW )=95.331 E(ELEC)=391.987 | | E(HARM)=0.000 E(CDIH)=5.088 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 581364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1814.439 E(kin)=7222.576 temperature=501.665 | | Etotal =-9037.015 grad(E)=34.405 E(BOND)=2191.818 E(ANGL)=1995.238 | | E(DIHE)=1501.952 E(IMPR)=222.449 E(VDW )=225.243 E(ELEC)=-15215.197 | | E(HARM)=0.000 E(CDIH)=13.351 E(NCS )=0.000 E(NOE )=28.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1858.181 E(kin)=7190.307 temperature=499.424 | | Etotal =-9048.489 grad(E)=34.393 E(BOND)=2201.137 E(ANGL)=1944.779 | | E(DIHE)=1496.431 E(IMPR)=228.129 E(VDW )=249.534 E(ELEC)=-15218.701 | | E(HARM)=0.000 E(CDIH)=16.753 E(NCS )=0.000 E(NOE )=33.449 | | 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)=34.113 E(kin)=42.360 temperature=2.942 | | Etotal =54.244 grad(E)=0.340 E(BOND)=39.012 E(ANGL)=40.816 | | E(DIHE)=6.855 E(IMPR)=3.836 E(VDW )=21.344 E(ELEC)=34.759 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1455.038 E(kin)=7208.683 temperature=500.700 | | Etotal =-8663.721 grad(E)=34.760 E(BOND)=2231.497 E(ANGL)=1978.707 | | E(DIHE)=1552.653 E(IMPR)=224.596 E(VDW )=399.139 E(ELEC)=-15103.247 | | E(HARM)=0.000 E(CDIH)=18.130 E(NCS )=0.000 E(NOE )=34.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=570.674 E(kin)=51.596 temperature=3.584 | | Etotal =562.089 grad(E)=0.768 E(BOND)=81.457 E(ANGL)=53.046 | | E(DIHE)=76.515 E(IMPR)=16.662 E(VDW )=98.496 E(ELEC)=384.554 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=7.976 | | 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 580260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1797.231 E(kin)=7156.653 temperature=497.087 | | Etotal =-8953.885 grad(E)=34.432 E(BOND)=2154.813 E(ANGL)=2056.779 | | E(DIHE)=1504.515 E(IMPR)=230.400 E(VDW )=290.087 E(ELEC)=-15234.370 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=31.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.098 E(kin)=7195.759 temperature=499.803 | | Etotal =-9041.857 grad(E)=34.323 E(BOND)=2187.813 E(ANGL)=1942.976 | | E(DIHE)=1515.134 E(IMPR)=234.099 E(VDW )=248.930 E(ELEC)=-15219.820 | | E(HARM)=0.000 E(CDIH)=15.968 E(NCS )=0.000 E(NOE )=33.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.714 E(kin)=36.029 temperature=2.502 | | Etotal =43.081 grad(E)=0.209 E(BOND)=42.041 E(ANGL)=34.484 | | E(DIHE)=5.920 E(IMPR)=6.717 E(VDW )=24.550 E(ELEC)=31.478 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=4.938 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1470.680 E(kin)=7208.166 temperature=500.664 | | Etotal =-8678.847 grad(E)=34.742 E(BOND)=2229.750 E(ANGL)=1977.278 | | E(DIHE)=1551.152 E(IMPR)=224.976 E(VDW )=393.131 E(ELEC)=-15107.910 | | E(HARM)=0.000 E(CDIH)=18.044 E(NCS )=0.000 E(NOE )=34.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=564.389 E(kin)=51.127 temperature=3.551 | | Etotal =555.762 grad(E)=0.758 E(BOND)=80.708 E(ANGL)=52.896 | | E(DIHE)=75.338 E(IMPR)=16.486 E(VDW )=101.015 E(ELEC)=377.528 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=7.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1990.845 E(kin)=7208.668 temperature=500.699 | | Etotal =-9199.512 grad(E)=33.995 E(BOND)=2144.611 E(ANGL)=1920.272 | | E(DIHE)=1501.026 E(IMPR)=231.570 E(VDW )=278.592 E(ELEC)=-15325.889 | | E(HARM)=0.000 E(CDIH)=15.789 E(NCS )=0.000 E(NOE )=34.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1895.560 E(kin)=7222.598 temperature=501.667 | | Etotal =-9118.158 grad(E)=34.234 E(BOND)=2186.871 E(ANGL)=1958.937 | | E(DIHE)=1495.003 E(IMPR)=227.168 E(VDW )=272.065 E(ELEC)=-15306.588 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=32.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.937 E(kin)=32.619 temperature=2.266 | | Etotal =76.949 grad(E)=0.178 E(BOND)=45.980 E(ANGL)=41.024 | | E(DIHE)=4.380 E(IMPR)=5.513 E(VDW )=24.496 E(ELEC)=33.230 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1487.022 E(kin)=7208.721 temperature=500.703 | | Etotal =-8695.743 grad(E)=34.723 E(BOND)=2228.101 E(ANGL)=1976.572 | | E(DIHE)=1548.992 E(IMPR)=225.060 E(VDW )=388.474 E(ELEC)=-15115.551 | | E(HARM)=0.000 E(CDIH)=17.958 E(NCS )=0.000 E(NOE )=34.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=559.616 E(kin)=50.617 temperature=3.516 | | Etotal =551.685 grad(E)=0.751 E(BOND)=80.078 E(ANGL)=52.607 | | E(DIHE)=74.665 E(IMPR)=16.207 E(VDW )=101.866 E(ELEC)=372.221 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=7.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1811.392 E(kin)=7171.788 temperature=498.138 | | Etotal =-8983.180 grad(E)=34.230 E(BOND)=2187.875 E(ANGL)=1965.619 | | E(DIHE)=1490.905 E(IMPR)=248.335 E(VDW )=208.821 E(ELEC)=-15131.144 | | E(HARM)=0.000 E(CDIH)=19.594 E(NCS )=0.000 E(NOE )=26.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1938.852 E(kin)=7175.930 temperature=498.425 | | Etotal =-9114.782 grad(E)=34.269 E(BOND)=2180.359 E(ANGL)=1917.566 | | E(DIHE)=1485.638 E(IMPR)=236.600 E(VDW )=235.367 E(ELEC)=-15214.878 | | E(HARM)=0.000 E(CDIH)=18.836 E(NCS )=0.000 E(NOE )=25.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.695 E(kin)=38.626 temperature=2.683 | | Etotal =76.801 grad(E)=0.273 E(BOND)=38.760 E(ANGL)=39.110 | | E(DIHE)=6.966 E(IMPR)=9.795 E(VDW )=28.725 E(ELEC)=47.722 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=4.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1503.756 E(kin)=7207.507 temperature=500.619 | | Etotal =-8711.263 grad(E)=34.706 E(BOND)=2226.332 E(ANGL)=1974.387 | | E(DIHE)=1546.646 E(IMPR)=225.487 E(VDW )=382.804 E(ELEC)=-15119.230 | | E(HARM)=0.000 E(CDIH)=17.990 E(NCS )=0.000 E(NOE )=34.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=555.837 E(kin)=50.604 temperature=3.515 | | Etotal =547.326 grad(E)=0.743 E(BOND)=79.448 E(ANGL)=53.346 | | E(DIHE)=74.252 E(IMPR)=16.163 E(VDW )=104.206 E(ELEC)=365.859 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=7.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1854.861 E(kin)=7203.995 temperature=500.375 | | Etotal =-9058.856 grad(E)=34.199 E(BOND)=2214.769 E(ANGL)=1921.092 | | E(DIHE)=1470.879 E(IMPR)=222.842 E(VDW )=322.102 E(ELEC)=-15267.261 | | E(HARM)=0.000 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=40.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.586 E(kin)=7204.683 temperature=500.423 | | Etotal =-9059.269 grad(E)=34.323 E(BOND)=2190.758 E(ANGL)=1945.403 | | E(DIHE)=1477.660 E(IMPR)=226.228 E(VDW )=210.949 E(ELEC)=-15162.297 | | E(HARM)=0.000 E(CDIH)=17.204 E(NCS )=0.000 E(NOE )=34.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.432 E(kin)=44.626 temperature=3.100 | | Etotal =45.476 grad(E)=0.269 E(BOND)=42.607 E(ANGL)=35.443 | | E(DIHE)=7.105 E(IMPR)=7.416 E(VDW )=53.558 E(ELEC)=49.573 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=6.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1516.286 E(kin)=7207.406 temperature=500.612 | | Etotal =-8723.692 grad(E)=34.692 E(BOND)=2225.062 E(ANGL)=1973.352 | | E(DIHE)=1544.182 E(IMPR)=225.514 E(VDW )=376.666 E(ELEC)=-15120.768 | | E(HARM)=0.000 E(CDIH)=17.962 E(NCS )=0.000 E(NOE )=34.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=549.713 E(kin)=50.405 temperature=3.501 | | Etotal =541.397 grad(E)=0.735 E(BOND)=78.708 E(ANGL)=53.085 | | E(DIHE)=74.041 E(IMPR)=15.934 E(VDW )=107.660 E(ELEC)=359.478 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=7.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1749.044 E(kin)=7106.595 temperature=493.610 | | Etotal =-8855.639 grad(E)=34.636 E(BOND)=2238.841 E(ANGL)=1966.374 | | E(DIHE)=1483.266 E(IMPR)=219.675 E(VDW )=233.270 E(ELEC)=-15062.222 | | E(HARM)=0.000 E(CDIH)=20.765 E(NCS )=0.000 E(NOE )=44.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.860 E(kin)=7183.772 temperature=498.970 | | Etotal =-9022.633 grad(E)=34.325 E(BOND)=2194.110 E(ANGL)=1956.940 | | E(DIHE)=1474.970 E(IMPR)=221.300 E(VDW )=271.494 E(ELEC)=-15188.894 | | E(HARM)=0.000 E(CDIH)=15.595 E(NCS )=0.000 E(NOE )=31.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.593 E(kin)=42.177 temperature=2.930 | | Etotal =60.320 grad(E)=0.245 E(BOND)=34.367 E(ANGL)=35.998 | | E(DIHE)=6.780 E(IMPR)=6.603 E(VDW )=18.864 E(ELEC)=45.947 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=6.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1527.409 E(kin)=7206.591 temperature=500.555 | | Etotal =-8734.000 grad(E)=34.680 E(BOND)=2223.995 E(ANGL)=1972.786 | | E(DIHE)=1541.796 E(IMPR)=225.369 E(VDW )=373.039 E(ELEC)=-15123.118 | | E(HARM)=0.000 E(CDIH)=17.880 E(NCS )=0.000 E(NOE )=34.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=543.374 E(kin)=50.329 temperature=3.496 | | Etotal =534.887 grad(E)=0.727 E(BOND)=77.807 E(ANGL)=52.673 | | E(DIHE)=73.852 E(IMPR)=15.724 E(VDW )=107.571 E(ELEC)=353.547 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=7.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1765.783 E(kin)=7195.389 temperature=499.777 | | Etotal =-8961.171 grad(E)=34.664 E(BOND)=2182.830 E(ANGL)=1970.458 | | E(DIHE)=1484.686 E(IMPR)=219.447 E(VDW )=233.443 E(ELEC)=-15102.830 | | E(HARM)=0.000 E(CDIH)=23.273 E(NCS )=0.000 E(NOE )=27.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1738.559 E(kin)=7203.856 temperature=500.365 | | Etotal =-8942.415 grad(E)=34.434 E(BOND)=2193.980 E(ANGL)=1959.632 | | E(DIHE)=1512.024 E(IMPR)=214.565 E(VDW )=204.006 E(ELEC)=-15073.210 | | E(HARM)=0.000 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=30.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.796 E(kin)=35.006 temperature=2.431 | | Etotal =42.422 grad(E)=0.238 E(BOND)=29.450 E(ANGL)=26.483 | | E(DIHE)=12.994 E(IMPR)=8.301 E(VDW )=25.553 E(ELEC)=51.022 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1534.447 E(kin)=7206.500 temperature=500.549 | | Etotal =-8740.947 grad(E)=34.671 E(BOND)=2222.994 E(ANGL)=1972.347 | | E(DIHE)=1540.803 E(IMPR)=225.008 E(VDW )=367.405 E(ELEC)=-15121.454 | | E(HARM)=0.000 E(CDIH)=17.813 E(NCS )=0.000 E(NOE )=34.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=535.603 E(kin)=49.897 temperature=3.466 | | Etotal =527.283 grad(E)=0.717 E(BOND)=76.877 E(ANGL)=52.067 | | E(DIHE)=72.846 E(IMPR)=15.654 E(VDW )=110.128 E(ELEC)=347.845 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=7.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1734.196 E(kin)=7255.596 temperature=503.959 | | Etotal =-8989.791 grad(E)=34.243 E(BOND)=2188.818 E(ANGL)=1947.385 | | E(DIHE)=1507.355 E(IMPR)=218.123 E(VDW )=167.306 E(ELEC)=-15086.519 | | E(HARM)=0.000 E(CDIH)=29.298 E(NCS )=0.000 E(NOE )=38.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1742.543 E(kin)=7195.073 temperature=499.755 | | Etotal =-8937.616 grad(E)=34.424 E(BOND)=2194.918 E(ANGL)=1968.045 | | E(DIHE)=1487.566 E(IMPR)=229.228 E(VDW )=229.565 E(ELEC)=-15098.221 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=34.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.955 E(kin)=31.724 temperature=2.203 | | Etotal =37.205 grad(E)=0.215 E(BOND)=41.954 E(ANGL)=33.046 | | E(DIHE)=8.810 E(IMPR)=7.079 E(VDW )=34.635 E(ELEC)=27.810 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=5.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1541.160 E(kin)=7206.131 temperature=500.523 | | Etotal =-8747.291 grad(E)=34.663 E(BOND)=2222.088 E(ANGL)=1972.209 | | E(DIHE)=1539.086 E(IMPR)=225.145 E(VDW )=362.959 E(ELEC)=-15120.704 | | E(HARM)=0.000 E(CDIH)=17.772 E(NCS )=0.000 E(NOE )=34.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=528.192 E(kin)=49.456 temperature=3.435 | | Etotal =519.914 grad(E)=0.708 E(BOND)=76.163 E(ANGL)=51.568 | | E(DIHE)=72.294 E(IMPR)=15.470 E(VDW )=111.215 E(ELEC)=342.249 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=7.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1767.070 E(kin)=7144.815 temperature=496.264 | | Etotal =-8911.885 grad(E)=34.479 E(BOND)=2231.539 E(ANGL)=1968.787 | | E(DIHE)=1485.593 E(IMPR)=229.526 E(VDW )=158.328 E(ELEC)=-15050.827 | | E(HARM)=0.000 E(CDIH)=26.686 E(NCS )=0.000 E(NOE )=38.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.297 E(kin)=7200.348 temperature=500.121 | | Etotal =-8959.645 grad(E)=34.343 E(BOND)=2185.531 E(ANGL)=1923.243 | | E(DIHE)=1496.972 E(IMPR)=214.711 E(VDW )=179.562 E(ELEC)=-15009.587 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=35.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.104 E(kin)=41.583 temperature=2.888 | | Etotal =41.731 grad(E)=0.157 E(BOND)=40.757 E(ANGL)=25.625 | | E(DIHE)=10.615 E(IMPR)=5.814 E(VDW )=18.468 E(ELEC)=25.078 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=8.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1547.977 E(kin)=7205.951 temperature=500.511 | | Etotal =-8753.928 grad(E)=34.653 E(BOND)=2220.946 E(ANGL)=1970.678 | | E(DIHE)=1537.770 E(IMPR)=224.819 E(VDW )=357.227 E(ELEC)=-15117.232 | | E(HARM)=0.000 E(CDIH)=17.662 E(NCS )=0.000 E(NOE )=34.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=521.270 E(kin)=49.239 temperature=3.420 | | Etotal =513.111 grad(E)=0.700 E(BOND)=75.577 E(ANGL)=51.665 | | E(DIHE)=71.556 E(IMPR)=15.369 E(VDW )=114.067 E(ELEC)=337.443 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=7.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1863.649 E(kin)=7161.384 temperature=497.415 | | Etotal =-9025.034 grad(E)=34.514 E(BOND)=2196.083 E(ANGL)=1947.772 | | E(DIHE)=1486.946 E(IMPR)=245.408 E(VDW )=332.387 E(ELEC)=-15278.218 | | E(HARM)=0.000 E(CDIH)=15.825 E(NCS )=0.000 E(NOE )=28.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.623 E(kin)=7211.736 temperature=500.912 | | Etotal =-9066.360 grad(E)=34.259 E(BOND)=2185.184 E(ANGL)=1950.514 | | E(DIHE)=1497.784 E(IMPR)=222.702 E(VDW )=239.720 E(ELEC)=-15210.174 | | E(HARM)=0.000 E(CDIH)=17.947 E(NCS )=0.000 E(NOE )=29.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.659 E(kin)=49.612 temperature=3.446 | | Etotal =76.467 grad(E)=0.243 E(BOND)=35.965 E(ANGL)=27.746 | | E(DIHE)=10.710 E(IMPR)=10.822 E(VDW )=54.636 E(ELEC)=114.545 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1557.269 E(kin)=7206.126 temperature=500.523 | | Etotal =-8763.395 grad(E)=34.641 E(BOND)=2219.862 E(ANGL)=1970.067 | | E(DIHE)=1536.558 E(IMPR)=224.754 E(VDW )=353.667 E(ELEC)=-15120.048 | | E(HARM)=0.000 E(CDIH)=17.671 E(NCS )=0.000 E(NOE )=34.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=516.147 E(kin)=49.261 temperature=3.422 | | Etotal =508.282 grad(E)=0.694 E(BOND)=74.938 E(ANGL)=51.222 | | E(DIHE)=70.821 E(IMPR)=15.255 E(VDW )=114.513 E(ELEC)=333.269 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=7.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1761.043 E(kin)=7195.249 temperature=499.767 | | Etotal =-8956.293 grad(E)=33.984 E(BOND)=2126.698 E(ANGL)=1968.753 | | E(DIHE)=1476.212 E(IMPR)=228.828 E(VDW )=238.339 E(ELEC)=-15046.364 | | E(HARM)=0.000 E(CDIH)=20.198 E(NCS )=0.000 E(NOE )=31.043 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1767.063 E(kin)=7184.763 temperature=499.039 | | Etotal =-8951.826 grad(E)=34.365 E(BOND)=2190.086 E(ANGL)=1977.868 | | E(DIHE)=1503.707 E(IMPR)=228.986 E(VDW )=271.323 E(ELEC)=-15172.926 | | E(HARM)=0.000 E(CDIH)=18.233 E(NCS )=0.000 E(NOE )=30.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.461 E(kin)=50.826 temperature=3.530 | | Etotal =49.864 grad(E)=0.322 E(BOND)=31.591 E(ANGL)=40.416 | | E(DIHE)=18.733 E(IMPR)=8.534 E(VDW )=72.344 E(ELEC)=93.067 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=9.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1563.440 E(kin)=7205.498 temperature=500.479 | | Etotal =-8768.937 grad(E)=34.633 E(BOND)=2218.987 E(ANGL)=1970.297 | | E(DIHE)=1535.592 E(IMPR)=224.879 E(VDW )=351.245 E(ELEC)=-15121.604 | | E(HARM)=0.000 E(CDIH)=17.687 E(NCS )=0.000 E(NOE )=33.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=509.774 E(kin)=49.439 temperature=3.434 | | Etotal =501.835 grad(E)=0.687 E(BOND)=74.197 E(ANGL)=50.954 | | E(DIHE)=70.065 E(IMPR)=15.117 E(VDW )=114.346 E(ELEC)=328.841 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=7.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1706.718 E(kin)=7188.349 temperature=499.288 | | Etotal =-8895.067 grad(E)=34.115 E(BOND)=2167.002 E(ANGL)=1939.760 | | E(DIHE)=1474.278 E(IMPR)=262.193 E(VDW )=228.731 E(ELEC)=-15019.217 | | E(HARM)=0.000 E(CDIH)=12.271 E(NCS )=0.000 E(NOE )=39.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.434 E(kin)=7192.607 temperature=499.584 | | Etotal =-8953.042 grad(E)=34.354 E(BOND)=2193.113 E(ANGL)=1971.669 | | E(DIHE)=1455.958 E(IMPR)=238.239 E(VDW )=233.151 E(ELEC)=-15101.687 | | E(HARM)=0.000 E(CDIH)=22.374 E(NCS )=0.000 E(NOE )=34.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.120 E(kin)=38.902 temperature=2.702 | | Etotal =53.474 grad(E)=0.197 E(BOND)=34.133 E(ANGL)=38.060 | | E(DIHE)=10.383 E(IMPR)=9.561 E(VDW )=19.655 E(ELEC)=44.408 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=5.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1569.068 E(kin)=7205.129 temperature=500.454 | | Etotal =-8774.197 grad(E)=34.625 E(BOND)=2218.247 E(ANGL)=1970.336 | | E(DIHE)=1533.317 E(IMPR)=225.261 E(VDW )=347.871 E(ELEC)=-15121.035 | | E(HARM)=0.000 E(CDIH)=17.821 E(NCS )=0.000 E(NOE )=33.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=503.545 E(kin)=49.217 temperature=3.418 | | Etotal =495.647 grad(E)=0.680 E(BOND)=73.483 E(ANGL)=50.632 | | E(DIHE)=70.342 E(IMPR)=15.151 E(VDW )=114.453 E(ELEC)=324.213 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=7.703 | | 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 572739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1773.743 E(kin)=7157.934 temperature=497.175 | | Etotal =-8931.677 grad(E)=34.759 E(BOND)=2215.728 E(ANGL)=1988.524 | | E(DIHE)=1464.090 E(IMPR)=231.571 E(VDW )=277.167 E(ELEC)=-15163.751 | | E(HARM)=0.000 E(CDIH)=25.314 E(NCS )=0.000 E(NOE )=29.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1700.535 E(kin)=7207.385 temperature=500.610 | | Etotal =-8907.920 grad(E)=34.378 E(BOND)=2207.601 E(ANGL)=1994.022 | | E(DIHE)=1455.592 E(IMPR)=251.327 E(VDW )=197.754 E(ELEC)=-15066.105 | | E(HARM)=0.000 E(CDIH)=17.092 E(NCS )=0.000 E(NOE )=34.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.280 E(kin)=50.657 temperature=3.519 | | Etotal =72.246 grad(E)=0.353 E(BOND)=30.770 E(ANGL)=38.805 | | E(DIHE)=8.358 E(IMPR)=13.976 E(VDW )=28.710 E(ELEC)=50.651 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=2.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1572.720 E(kin)=7205.192 temperature=500.458 | | Etotal =-8777.912 grad(E)=34.618 E(BOND)=2217.952 E(ANGL)=1970.994 | | E(DIHE)=1531.158 E(IMPR)=225.985 E(VDW )=343.701 E(ELEC)=-15119.509 | | E(HARM)=0.000 E(CDIH)=17.801 E(NCS )=0.000 E(NOE )=34.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=497.037 E(kin)=49.259 temperature=3.421 | | Etotal =489.356 grad(E)=0.674 E(BOND)=72.657 E(ANGL)=50.491 | | E(DIHE)=70.538 E(IMPR)=15.715 E(VDW )=115.616 E(ELEC)=319.917 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=7.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1699.010 E(kin)=7116.395 temperature=494.290 | | Etotal =-8815.405 grad(E)=34.813 E(BOND)=2227.500 E(ANGL)=2004.072 | | E(DIHE)=1481.096 E(IMPR)=213.006 E(VDW )=231.255 E(ELEC)=-15012.877 | | E(HARM)=0.000 E(CDIH)=15.643 E(NCS )=0.000 E(NOE )=24.899 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.543 E(kin)=7188.638 temperature=499.308 | | Etotal =-8955.180 grad(E)=34.342 E(BOND)=2194.716 E(ANGL)=1965.399 | | E(DIHE)=1461.925 E(IMPR)=228.484 E(VDW )=229.214 E(ELEC)=-15083.391 | | E(HARM)=0.000 E(CDIH)=17.217 E(NCS )=0.000 E(NOE )=31.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.355 E(kin)=38.118 temperature=2.648 | | Etotal =50.530 grad(E)=0.248 E(BOND)=28.805 E(ANGL)=32.449 | | E(DIHE)=9.564 E(IMPR)=10.263 E(VDW )=35.459 E(ELEC)=61.614 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1577.958 E(kin)=7204.744 temperature=500.427 | | Etotal =-8782.703 grad(E)=34.611 E(BOND)=2217.324 E(ANGL)=1970.843 | | E(DIHE)=1529.287 E(IMPR)=226.052 E(VDW )=340.606 E(ELEC)=-15118.533 | | E(HARM)=0.000 E(CDIH)=17.785 E(NCS )=0.000 E(NOE )=33.933 | | 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 1850 steps ----------------------- | E(kin)+E(total)=491.297 E(kin)=49.064 temperature=3.408 | | Etotal =483.625 grad(E)=0.668 E(BOND)=71.924 E(ANGL)=50.097 | | E(DIHE)=70.496 E(IMPR)=15.598 E(VDW )=115.691 E(ELEC)=315.781 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=7.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1716.373 E(kin)=7245.661 temperature=503.269 | | Etotal =-8962.034 grad(E)=34.698 E(BOND)=2234.895 E(ANGL)=1970.996 | | E(DIHE)=1468.421 E(IMPR)=221.726 E(VDW )=178.169 E(ELEC)=-15076.022 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=23.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1708.271 E(kin)=7204.598 temperature=500.417 | | Etotal =-8912.869 grad(E)=34.456 E(BOND)=2195.081 E(ANGL)=1956.265 | | E(DIHE)=1469.356 E(IMPR)=234.252 E(VDW )=195.845 E(ELEC)=-15013.600 | | E(HARM)=0.000 E(CDIH)=18.247 E(NCS )=0.000 E(NOE )=31.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.052 E(kin)=37.091 temperature=2.576 | | Etotal =39.808 grad(E)=0.269 E(BOND)=35.942 E(ANGL)=31.064 | | E(DIHE)=10.370 E(IMPR)=6.716 E(VDW )=23.313 E(ELEC)=32.782 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1581.388 E(kin)=7204.741 temperature=500.427 | | Etotal =-8786.128 grad(E)=34.607 E(BOND)=2216.738 E(ANGL)=1970.459 | | E(DIHE)=1527.709 E(IMPR)=226.268 E(VDW )=336.797 E(ELEC)=-15115.771 | | E(HARM)=0.000 E(CDIH)=17.797 E(NCS )=0.000 E(NOE )=33.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=485.247 E(kin)=48.787 temperature=3.389 | | Etotal =477.717 grad(E)=0.661 E(BOND)=71.299 E(ANGL)=49.744 | | E(DIHE)=70.241 E(IMPR)=15.486 E(VDW )=116.548 E(ELEC)=312.096 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=7.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1838.238 E(kin)=7163.909 temperature=497.590 | | Etotal =-9002.147 grad(E)=34.171 E(BOND)=2181.351 E(ANGL)=2022.283 | | E(DIHE)=1452.127 E(IMPR)=219.126 E(VDW )=178.378 E(ELEC)=-15098.457 | | E(HARM)=0.000 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.371 E(kin)=7209.630 temperature=500.766 | | Etotal =-9003.002 grad(E)=34.330 E(BOND)=2181.637 E(ANGL)=1972.421 | | E(DIHE)=1452.961 E(IMPR)=219.994 E(VDW )=199.021 E(ELEC)=-15079.106 | | E(HARM)=0.000 E(CDIH)=16.045 E(NCS )=0.000 E(NOE )=34.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.234 E(kin)=27.774 temperature=1.929 | | Etotal =43.208 grad(E)=0.207 E(BOND)=27.279 E(ANGL)=28.525 | | E(DIHE)=7.892 E(IMPR)=4.553 E(VDW )=26.057 E(ELEC)=28.608 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=6.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1586.823 E(kin)=7204.866 temperature=500.435 | | Etotal =-8791.689 grad(E)=34.600 E(BOND)=2215.838 E(ANGL)=1970.509 | | E(DIHE)=1525.793 E(IMPR)=226.107 E(VDW )=333.264 E(ELEC)=-15114.831 | | E(HARM)=0.000 E(CDIH)=17.752 E(NCS )=0.000 E(NOE )=33.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=480.195 E(kin)=48.368 temperature=3.360 | | Etotal =472.848 grad(E)=0.654 E(BOND)=70.732 E(ANGL)=49.315 | | E(DIHE)=70.345 E(IMPR)=15.335 E(VDW )=117.162 E(ELEC)=308.158 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=7.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1670.275 E(kin)=7128.325 temperature=495.119 | | Etotal =-8798.601 grad(E)=34.707 E(BOND)=2200.215 E(ANGL)=2089.662 | | E(DIHE)=1450.959 E(IMPR)=228.502 E(VDW )=167.875 E(ELEC)=-14984.118 | | E(HARM)=0.000 E(CDIH)=17.240 E(NCS )=0.000 E(NOE )=31.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1729.266 E(kin)=7177.875 temperature=498.561 | | Etotal =-8907.141 grad(E)=34.410 E(BOND)=2178.160 E(ANGL)=1973.275 | | E(DIHE)=1469.626 E(IMPR)=226.059 E(VDW )=169.278 E(ELEC)=-14966.618 | | E(HARM)=0.000 E(CDIH)=13.947 E(NCS )=0.000 E(NOE )=29.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.132 E(kin)=38.309 temperature=2.661 | | Etotal =52.889 grad(E)=0.236 E(BOND)=31.223 E(ANGL)=30.506 | | E(DIHE)=12.544 E(IMPR)=7.729 E(VDW )=21.643 E(ELEC)=29.765 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1590.384 E(kin)=7204.191 temperature=500.388 | | Etotal =-8794.576 grad(E)=34.595 E(BOND)=2214.896 E(ANGL)=1970.579 | | E(DIHE)=1524.389 E(IMPR)=226.106 E(VDW )=329.165 E(ELEC)=-15111.126 | | E(HARM)=0.000 E(CDIH)=17.657 E(NCS )=0.000 E(NOE )=33.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=474.734 E(kin)=48.327 temperature=3.357 | | Etotal =467.322 grad(E)=0.648 E(BOND)=70.264 E(ANGL)=48.935 | | E(DIHE)=70.040 E(IMPR)=15.192 E(VDW )=118.536 E(ELEC)=305.196 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=7.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4830 SELRPN: 0 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.00212 -0.03135 0.00639 ang. mom. [amu A/ps] : 124129.00083 10312.59756 -58467.84150 kin. ener. [Kcal/mol] : 0.29673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 12550 exclusions, 4287 interactions(1-4) and 8263 GB exclusions NBONDS: found 571223 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)=-474.994 E(kin)=7243.522 temperature=503.120 | | Etotal =-7718.517 grad(E)=34.180 E(BOND)=2157.880 E(ANGL)=2153.374 | | E(DIHE)=2418.265 E(IMPR)=319.902 E(VDW )=167.875 E(ELEC)=-14984.118 | | E(HARM)=0.000 E(CDIH)=17.240 E(NCS )=0.000 E(NOE )=31.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-657.801 E(kin)=7233.875 temperature=502.450 | | Etotal =-7891.676 grad(E)=34.904 E(BOND)=2270.140 E(ANGL)=1994.187 | | E(DIHE)=2306.745 E(IMPR)=255.654 E(VDW )=152.124 E(ELEC)=-14934.020 | | E(HARM)=0.000 E(CDIH)=17.410 E(NCS )=0.000 E(NOE )=46.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-537.792 E(kin)=7223.599 temperature=501.736 | | Etotal =-7761.391 grad(E)=35.455 E(BOND)=2274.084 E(ANGL)=2039.502 | | E(DIHE)=2342.881 E(IMPR)=272.568 E(VDW )=183.871 E(ELEC)=-14921.806 | | E(HARM)=0.000 E(CDIH)=17.739 E(NCS )=0.000 E(NOE )=29.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.867 E(kin)=75.367 temperature=5.235 | | Etotal =105.805 grad(E)=0.633 E(BOND)=54.529 E(ANGL)=61.611 | | E(DIHE)=36.132 E(IMPR)=16.785 E(VDW )=27.836 E(ELEC)=33.726 | | E(HARM)=0.000 E(CDIH)=4.319 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 | ------------------------------------------------------------------------------- NBONDS: found 570135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-807.227 E(kin)=7290.004 temperature=506.349 | | Etotal =-8097.231 grad(E)=34.241 E(BOND)=2226.088 E(ANGL)=2006.297 | | E(DIHE)=2309.093 E(IMPR)=272.344 E(VDW )=236.944 E(ELEC)=-15185.792 | | E(HARM)=0.000 E(CDIH)=14.118 E(NCS )=0.000 E(NOE )=23.677 | | 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)=-670.804 E(kin)=7217.290 temperature=501.298 | | Etotal =-7888.094 grad(E)=35.278 E(BOND)=2257.737 E(ANGL)=2027.494 | | E(DIHE)=2317.765 E(IMPR)=260.451 E(VDW )=171.982 E(ELEC)=-14976.015 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=32.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.491 E(kin)=72.409 temperature=5.029 | | Etotal =119.661 grad(E)=0.498 E(BOND)=46.103 E(ANGL)=44.976 | | E(DIHE)=13.687 E(IMPR)=7.130 E(VDW )=32.141 E(ELEC)=107.351 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=7.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-604.298 E(kin)=7220.444 temperature=501.517 | | Etotal =-7824.743 grad(E)=35.367 E(BOND)=2265.910 E(ANGL)=2033.498 | | E(DIHE)=2330.323 E(IMPR)=266.510 E(VDW )=177.926 E(ELEC)=-14948.911 | | E(HARM)=0.000 E(CDIH)=18.852 E(NCS )=0.000 E(NOE )=31.149 | | 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 100 steps ----------------------- | E(kin)+E(total)=102.305 E(kin)=73.970 temperature=5.138 | | Etotal =129.499 grad(E)=0.576 E(BOND)=51.150 E(ANGL)=54.272 | | E(DIHE)=30.069 E(IMPR)=14.247 E(VDW )=30.648 E(ELEC)=84.057 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-790.801 E(kin)=7062.543 temperature=490.550 | | Etotal =-7853.344 grad(E)=35.478 E(BOND)=2323.093 E(ANGL)=2040.518 | | E(DIHE)=2283.972 E(IMPR)=264.879 E(VDW )=363.395 E(ELEC)=-15193.839 | | E(HARM)=0.000 E(CDIH)=18.785 E(NCS )=0.000 E(NOE )=45.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-840.990 E(kin)=7193.756 temperature=499.664 | | Etotal =-8034.746 grad(E)=35.061 E(BOND)=2245.063 E(ANGL)=2021.896 | | E(DIHE)=2303.566 E(IMPR)=265.873 E(VDW )=271.867 E(ELEC)=-15192.507 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=31.606 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.405 E(kin)=60.851 temperature=4.227 | | Etotal =73.417 grad(E)=0.443 E(BOND)=43.028 E(ANGL)=41.329 | | E(DIHE)=13.304 E(IMPR)=3.399 E(VDW )=30.578 E(ELEC)=19.812 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=8.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-683.195 E(kin)=7211.548 temperature=500.899 | | Etotal =-7894.744 grad(E)=35.265 E(BOND)=2258.961 E(ANGL)=2029.630 | | E(DIHE)=2321.404 E(IMPR)=266.298 E(VDW )=209.240 E(ELEC)=-15030.109 | | E(HARM)=0.000 E(CDIH)=18.531 E(NCS )=0.000 E(NOE )=31.301 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.957 E(kin)=70.995 temperature=4.931 | | Etotal =150.921 grad(E)=0.554 E(BOND)=49.577 E(ANGL)=50.625 | | E(DIHE)=28.651 E(IMPR)=11.801 E(VDW )=53.842 E(ELEC)=134.267 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-875.086 E(kin)=7171.843 temperature=498.142 | | Etotal =-8046.929 grad(E)=34.623 E(BOND)=2182.155 E(ANGL)=2019.936 | | E(DIHE)=2279.160 E(IMPR)=246.492 E(VDW )=200.258 E(ELEC)=-15031.670 | | E(HARM)=0.000 E(CDIH)=22.051 E(NCS )=0.000 E(NOE )=34.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-844.343 E(kin)=7210.487 temperature=500.826 | | Etotal =-8054.830 grad(E)=35.029 E(BOND)=2238.106 E(ANGL)=2007.875 | | E(DIHE)=2275.411 E(IMPR)=248.409 E(VDW )=305.075 E(ELEC)=-15182.551 | | E(HARM)=0.000 E(CDIH)=18.159 E(NCS )=0.000 E(NOE )=34.687 | | 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)=58.558 E(kin)=50.789 temperature=3.528 | | Etotal =69.072 grad(E)=0.222 E(BOND)=42.735 E(ANGL)=27.101 | | E(DIHE)=5.399 E(IMPR)=10.982 E(VDW )=43.102 E(ELEC)=49.987 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-723.482 E(kin)=7211.283 temperature=500.881 | | Etotal =-7934.765 grad(E)=35.206 E(BOND)=2253.747 E(ANGL)=2024.192 | | E(DIHE)=2309.906 E(IMPR)=261.826 E(VDW )=233.199 E(ELEC)=-15068.220 | | E(HARM)=0.000 E(CDIH)=18.438 E(NCS )=0.000 E(NOE )=32.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.625 E(kin)=66.523 temperature=4.621 | | Etotal =151.923 grad(E)=0.503 E(BOND)=48.801 E(ANGL)=46.846 | | E(DIHE)=31.931 E(IMPR)=13.950 E(VDW )=66.036 E(ELEC)=136.024 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.01598 0.04459 -0.03606 ang. mom. [amu A/ps] : 280014.88486 29147.76020 47595.51058 kin. ener. [Kcal/mol] : 1.02276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-1128.289 E(kin)=6796.755 temperature=472.089 | | Etotal =-7925.044 grad(E)=34.190 E(BOND)=2144.746 E(ANGL)=2080.634 | | E(DIHE)=2279.160 E(IMPR)=345.089 E(VDW )=200.258 E(ELEC)=-15031.670 | | E(HARM)=0.000 E(CDIH)=22.051 E(NCS )=0.000 E(NOE )=34.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1475.667 E(kin)=6929.065 temperature=481.279 | | Etotal =-8404.732 grad(E)=33.947 E(BOND)=2138.506 E(ANGL)=1858.354 | | E(DIHE)=2279.970 E(IMPR)=284.083 E(VDW )=214.658 E(ELEC)=-15243.854 | | E(HARM)=0.000 E(CDIH)=21.662 E(NCS )=0.000 E(NOE )=41.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1295.048 E(kin)=6884.342 temperature=478.172 | | Etotal =-8179.390 grad(E)=34.676 E(BOND)=2183.781 E(ANGL)=1982.961 | | E(DIHE)=2278.614 E(IMPR)=310.070 E(VDW )=240.524 E(ELEC)=-15226.777 | | E(HARM)=0.000 E(CDIH)=17.470 E(NCS )=0.000 E(NOE )=33.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.798 E(kin)=45.255 temperature=3.143 | | Etotal =125.166 grad(E)=0.289 E(BOND)=41.461 E(ANGL)=48.761 | | E(DIHE)=6.044 E(IMPR)=17.517 E(VDW )=18.575 E(ELEC)=67.158 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1509.206 E(kin)=6817.567 temperature=473.534 | | Etotal =-8326.773 grad(E)=34.655 E(BOND)=2210.522 E(ANGL)=1913.816 | | E(DIHE)=2287.469 E(IMPR)=294.327 E(VDW )=288.586 E(ELEC)=-15362.494 | | E(HARM)=0.000 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=31.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1500.310 E(kin)=6841.669 temperature=475.208 | | Etotal =-8341.979 grad(E)=34.463 E(BOND)=2167.565 E(ANGL)=1907.064 | | E(DIHE)=2287.047 E(IMPR)=294.476 E(VDW )=254.988 E(ELEC)=-15299.982 | | E(HARM)=0.000 E(CDIH)=14.993 E(NCS )=0.000 E(NOE )=31.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.498 E(kin)=55.751 temperature=3.872 | | Etotal =60.797 grad(E)=0.425 E(BOND)=40.698 E(ANGL)=37.465 | | E(DIHE)=11.124 E(IMPR)=7.960 E(VDW )=27.545 E(ELEC)=80.960 | | E(HARM)=0.000 E(CDIH)=3.983 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1397.679 E(kin)=6863.006 temperature=476.690 | | Etotal =-8260.685 grad(E)=34.570 E(BOND)=2175.673 E(ANGL)=1945.013 | | E(DIHE)=2282.831 E(IMPR)=302.273 E(VDW )=247.756 E(ELEC)=-15263.380 | | E(HARM)=0.000 E(CDIH)=16.231 E(NCS )=0.000 E(NOE )=32.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.488 E(kin)=55.076 temperature=3.825 | | Etotal =127.633 grad(E)=0.379 E(BOND)=41.874 E(ANGL)=57.712 | | E(DIHE)=9.895 E(IMPR)=15.681 E(VDW )=24.580 E(ELEC)=82.898 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=6.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1560.434 E(kin)=6896.233 temperature=478.998 | | Etotal =-8456.667 grad(E)=34.237 E(BOND)=2168.198 E(ANGL)=1899.599 | | E(DIHE)=2276.932 E(IMPR)=293.032 E(VDW )=201.310 E(ELEC)=-15361.197 | | E(HARM)=0.000 E(CDIH)=28.350 E(NCS )=0.000 E(NOE )=37.110 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1558.389 E(kin)=6846.137 temperature=475.519 | | Etotal =-8404.526 grad(E)=34.445 E(BOND)=2161.122 E(ANGL)=1914.928 | | E(DIHE)=2284.713 E(IMPR)=298.090 E(VDW )=287.170 E(ELEC)=-15399.000 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=32.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.391 E(kin)=41.243 temperature=2.865 | | Etotal =43.585 grad(E)=0.306 E(BOND)=43.863 E(ANGL)=30.468 | | E(DIHE)=10.768 E(IMPR)=9.284 E(VDW )=34.571 E(ELEC)=40.595 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=5.561 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1451.249 E(kin)=6857.383 temperature=476.300 | | Etotal =-8308.632 grad(E)=34.528 E(BOND)=2170.823 E(ANGL)=1934.985 | | E(DIHE)=2283.458 E(IMPR)=300.879 E(VDW )=260.894 E(ELEC)=-15308.586 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.148 E(kin)=51.502 temperature=3.577 | | Etotal =126.851 grad(E)=0.361 E(BOND)=43.097 E(ANGL)=52.259 | | E(DIHE)=10.233 E(IMPR)=14.019 E(VDW )=33.858 E(ELEC)=96.011 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=6.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1522.330 E(kin)=6744.740 temperature=468.476 | | Etotal =-8267.069 grad(E)=35.143 E(BOND)=2218.500 E(ANGL)=1936.347 | | E(DIHE)=2281.467 E(IMPR)=282.588 E(VDW )=245.717 E(ELEC)=-15271.078 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=23.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1599.740 E(kin)=6832.254 temperature=474.554 | | Etotal =-8431.995 grad(E)=34.408 E(BOND)=2156.328 E(ANGL)=1906.280 | | E(DIHE)=2280.443 E(IMPR)=279.852 E(VDW )=263.662 E(ELEC)=-15369.153 | | E(HARM)=0.000 E(CDIH)=15.943 E(NCS )=0.000 E(NOE )=34.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.278 E(kin)=54.527 temperature=3.787 | | Etotal =66.478 grad(E)=0.376 E(BOND)=34.600 E(ANGL)=31.024 | | E(DIHE)=6.483 E(IMPR)=7.338 E(VDW )=26.384 E(ELEC)=57.675 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1488.372 E(kin)=6851.101 temperature=475.863 | | Etotal =-8339.473 grad(E)=34.498 E(BOND)=2167.199 E(ANGL)=1927.808 | | E(DIHE)=2282.704 E(IMPR)=295.622 E(VDW )=261.586 E(ELEC)=-15323.728 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=33.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.700 E(kin)=53.395 temperature=3.709 | | Etotal =126.597 grad(E)=0.369 E(BOND)=41.613 E(ANGL)=49.431 | | E(DIHE)=9.526 E(IMPR)=15.613 E(VDW )=32.176 E(ELEC)=91.831 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.01165 0.07860 -0.02452 ang. mom. [amu A/ps] :-109053.47695-176572.50002 175632.51198 kin. ener. [Kcal/mol] : 1.99569 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-1652.665 E(kin)=6488.150 temperature=450.654 | | Etotal =-8140.814 grad(E)=34.694 E(BOND)=2174.564 E(ANGL)=1993.502 | | E(DIHE)=2281.467 E(IMPR)=395.624 E(VDW )=245.717 E(ELEC)=-15271.078 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=23.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2220.224 E(kin)=6516.515 temperature=452.624 | | Etotal =-8736.739 grad(E)=33.512 E(BOND)=2139.410 E(ANGL)=1829.999 | | E(DIHE)=2289.823 E(IMPR)=317.163 E(VDW )=199.041 E(ELEC)=-15560.878 | | E(HARM)=0.000 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=31.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2004.089 E(kin)=6548.498 temperature=454.845 | | Etotal =-8552.587 grad(E)=33.792 E(BOND)=2116.299 E(ANGL)=1841.349 | | E(DIHE)=2284.665 E(IMPR)=338.908 E(VDW )=222.742 E(ELEC)=-15400.113 | | E(HARM)=0.000 E(CDIH)=14.485 E(NCS )=0.000 E(NOE )=29.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.932 E(kin)=57.232 temperature=3.975 | | Etotal =162.370 grad(E)=0.338 E(BOND)=40.643 E(ANGL)=41.005 | | E(DIHE)=4.794 E(IMPR)=18.366 E(VDW )=18.538 E(ELEC)=89.704 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=3.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2326.836 E(kin)=6508.973 temperature=452.100 | | Etotal =-8835.810 grad(E)=33.390 E(BOND)=2115.645 E(ANGL)=1760.388 | | E(DIHE)=2276.626 E(IMPR)=306.965 E(VDW )=281.673 E(ELEC)=-15618.510 | | E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=24.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2260.668 E(kin)=6491.427 temperature=450.881 | | Etotal =-8752.094 grad(E)=33.507 E(BOND)=2093.654 E(ANGL)=1779.546 | | E(DIHE)=2283.093 E(IMPR)=311.912 E(VDW )=288.168 E(ELEC)=-15547.694 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=25.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.532 E(kin)=34.535 temperature=2.399 | | Etotal =45.757 grad(E)=0.110 E(BOND)=31.117 E(ANGL)=28.760 | | E(DIHE)=10.929 E(IMPR)=8.691 E(VDW )=26.913 E(ELEC)=35.133 | | E(HARM)=0.000 E(CDIH)=2.953 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2132.378 E(kin)=6519.962 temperature=452.863 | | Etotal =-8652.341 grad(E)=33.650 E(BOND)=2104.976 E(ANGL)=1810.448 | | E(DIHE)=2283.879 E(IMPR)=325.410 E(VDW )=255.455 E(ELEC)=-15473.904 | | E(HARM)=0.000 E(CDIH)=13.920 E(NCS )=0.000 E(NOE )=27.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.145 E(kin)=55.212 temperature=3.835 | | Etotal =155.498 grad(E)=0.289 E(BOND)=37.924 E(ANGL)=47.002 | | E(DIHE)=8.476 E(IMPR)=19.714 E(VDW )=40.052 E(ELEC)=100.427 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2304.649 E(kin)=6441.120 temperature=447.387 | | Etotal =-8745.769 grad(E)=33.695 E(BOND)=2153.282 E(ANGL)=1752.106 | | E(DIHE)=2279.942 E(IMPR)=306.093 E(VDW )=363.130 E(ELEC)=-15642.730 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=30.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2313.081 E(kin)=6474.526 temperature=449.707 | | Etotal =-8787.607 grad(E)=33.486 E(BOND)=2096.238 E(ANGL)=1776.170 | | E(DIHE)=2286.063 E(IMPR)=311.001 E(VDW )=327.105 E(ELEC)=-15624.295 | | E(HARM)=0.000 E(CDIH)=12.892 E(NCS )=0.000 E(NOE )=27.219 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.088 E(kin)=25.473 temperature=1.769 | | Etotal =27.632 grad(E)=0.120 E(BOND)=29.658 E(ANGL)=31.380 | | E(DIHE)=8.984 E(IMPR)=8.128 E(VDW )=25.417 E(ELEC)=29.130 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=3.611 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2192.612 E(kin)=6504.817 temperature=451.811 | | Etotal =-8697.429 grad(E)=33.595 E(BOND)=2102.064 E(ANGL)=1799.022 | | E(DIHE)=2284.607 E(IMPR)=320.607 E(VDW )=279.338 E(ELEC)=-15524.034 | | E(HARM)=0.000 E(CDIH)=13.577 E(NCS )=0.000 E(NOE )=27.390 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.349 E(kin)=52.032 temperature=3.614 | | Etotal =142.969 grad(E)=0.258 E(BOND)=35.623 E(ANGL)=45.411 | | E(DIHE)=8.710 E(IMPR)=18.090 E(VDW )=49.250 E(ELEC)=109.693 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=3.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2446.012 E(kin)=6529.744 temperature=453.543 | | Etotal =-8975.756 grad(E)=33.187 E(BOND)=2057.833 E(ANGL)=1765.671 | | E(DIHE)=2293.231 E(IMPR)=314.450 E(VDW )=290.588 E(ELEC)=-15735.484 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=31.654 | | 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)=-2379.907 E(kin)=6498.077 temperature=451.343 | | Etotal =-8877.984 grad(E)=33.381 E(BOND)=2088.847 E(ANGL)=1779.567 | | E(DIHE)=2282.770 E(IMPR)=308.925 E(VDW )=325.630 E(ELEC)=-15705.008 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=29.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.890 E(kin)=37.715 temperature=2.620 | | Etotal =57.290 grad(E)=0.204 E(BOND)=34.071 E(ANGL)=36.036 | | E(DIHE)=8.399 E(IMPR)=8.556 E(VDW )=20.529 E(ELEC)=35.822 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2239.436 E(kin)=6503.132 temperature=451.694 | | Etotal =-8742.568 grad(E)=33.542 E(BOND)=2098.759 E(ANGL)=1794.158 | | E(DIHE)=2284.148 E(IMPR)=317.687 E(VDW )=290.911 E(ELEC)=-15569.278 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=27.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.548 E(kin)=48.935 temperature=3.399 | | Etotal =149.209 grad(E)=0.262 E(BOND)=35.703 E(ANGL)=44.071 | | E(DIHE)=8.670 E(IMPR)=17.009 E(VDW )=48.232 E(ELEC)=124.444 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.09551 0.01714 -0.03634 ang. mom. [amu A/ps] : 56048.38179-146219.43846 -70839.02794 kin. ener. [Kcal/mol] : 3.09874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-2750.930 E(kin)=6085.949 temperature=422.718 | | Etotal =-8836.879 grad(E)=32.877 E(BOND)=2021.072 E(ANGL)=1815.529 | | E(DIHE)=2293.231 E(IMPR)=440.230 E(VDW )=290.588 E(ELEC)=-15735.484 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=31.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3041.008 E(kin)=6111.065 temperature=424.462 | | Etotal =-9152.073 grad(E)=32.885 E(BOND)=2058.946 E(ANGL)=1683.630 | | E(DIHE)=2290.692 E(IMPR)=352.725 E(VDW )=299.885 E(ELEC)=-15868.166 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=22.388 | | 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)=-2910.216 E(kin)=6155.786 temperature=427.568 | | Etotal =-9066.002 grad(E)=32.963 E(BOND)=2073.786 E(ANGL)=1730.515 | | E(DIHE)=2283.021 E(IMPR)=352.991 E(VDW )=278.659 E(ELEC)=-15828.638 | | E(HARM)=0.000 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=28.891 | | 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)=105.869 E(kin)=46.612 temperature=3.238 | | Etotal =105.437 grad(E)=0.255 E(BOND)=40.979 E(ANGL)=38.027 | | E(DIHE)=10.454 E(IMPR)=21.253 E(VDW )=14.032 E(ELEC)=39.272 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3132.404 E(kin)=6127.387 temperature=425.596 | | Etotal =-9259.792 grad(E)=32.826 E(BOND)=2074.015 E(ANGL)=1725.171 | | E(DIHE)=2288.910 E(IMPR)=325.250 E(VDW )=332.532 E(ELEC)=-16054.037 | | E(HARM)=0.000 E(CDIH)=13.702 E(NCS )=0.000 E(NOE )=34.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3058.089 E(kin)=6130.364 temperature=425.803 | | Etotal =-9188.454 grad(E)=32.830 E(BOND)=2061.017 E(ANGL)=1689.855 | | E(DIHE)=2286.908 E(IMPR)=328.335 E(VDW )=311.552 E(ELEC)=-15909.926 | | E(HARM)=0.000 E(CDIH)=14.485 E(NCS )=0.000 E(NOE )=29.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.327 E(kin)=27.485 temperature=1.909 | | Etotal =47.033 grad(E)=0.152 E(BOND)=30.885 E(ANGL)=22.363 | | E(DIHE)=8.448 E(IMPR)=14.206 E(VDW )=18.437 E(ELEC)=69.574 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2984.153 E(kin)=6143.075 temperature=426.685 | | Etotal =-9127.228 grad(E)=32.896 E(BOND)=2067.401 E(ANGL)=1710.185 | | E(DIHE)=2284.965 E(IMPR)=340.663 E(VDW )=295.105 E(ELEC)=-15869.282 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=29.106 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.381 E(kin)=40.319 temperature=2.800 | | Etotal =102.044 grad(E)=0.220 E(BOND)=36.842 E(ANGL)=37.234 | | E(DIHE)=9.701 E(IMPR)=21.880 E(VDW )=23.214 E(ELEC)=69.594 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3255.609 E(kin)=6108.203 temperature=424.263 | | Etotal =-9363.812 grad(E)=32.848 E(BOND)=2063.921 E(ANGL)=1700.317 | | E(DIHE)=2292.811 E(IMPR)=329.312 E(VDW )=401.837 E(ELEC)=-16206.245 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=40.211 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3220.001 E(kin)=6133.916 temperature=426.049 | | Etotal =-9353.916 grad(E)=32.638 E(BOND)=2050.951 E(ANGL)=1680.423 | | E(DIHE)=2284.342 E(IMPR)=320.159 E(VDW )=360.683 E(ELEC)=-16097.318 | | E(HARM)=0.000 E(CDIH)=12.606 E(NCS )=0.000 E(NOE )=34.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.646 E(kin)=33.671 temperature=2.339 | | Etotal =46.080 grad(E)=0.203 E(BOND)=30.730 E(ANGL)=23.583 | | E(DIHE)=9.348 E(IMPR)=7.256 E(VDW )=23.501 E(ELEC)=47.610 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3062.769 E(kin)=6140.022 temperature=426.473 | | Etotal =-9202.791 grad(E)=32.810 E(BOND)=2061.918 E(ANGL)=1700.264 | | E(DIHE)=2284.757 E(IMPR)=333.829 E(VDW )=316.965 E(ELEC)=-15945.294 | | E(HARM)=0.000 E(CDIH)=13.954 E(NCS )=0.000 E(NOE )=30.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.816 E(kin)=38.475 temperature=2.672 | | Etotal =138.092 grad(E)=0.247 E(BOND)=35.774 E(ANGL)=36.145 | | E(DIHE)=9.589 E(IMPR)=20.739 E(VDW )=38.717 E(ELEC)=124.660 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3224.430 E(kin)=6144.125 temperature=426.758 | | Etotal =-9368.555 grad(E)=32.577 E(BOND)=2076.409 E(ANGL)=1638.631 | | E(DIHE)=2287.454 E(IMPR)=358.392 E(VDW )=383.974 E(ELEC)=-16159.971 | | E(HARM)=0.000 E(CDIH)=11.575 E(NCS )=0.000 E(NOE )=34.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3268.369 E(kin)=6115.285 temperature=424.755 | | Etotal =-9383.654 grad(E)=32.620 E(BOND)=2055.551 E(ANGL)=1683.230 | | E(DIHE)=2286.257 E(IMPR)=340.396 E(VDW )=384.260 E(ELEC)=-16176.786 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=34.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.210 E(kin)=30.407 temperature=2.112 | | Etotal =38.122 grad(E)=0.178 E(BOND)=32.059 E(ANGL)=30.846 | | E(DIHE)=8.920 E(IMPR)=7.928 E(VDW )=22.701 E(ELEC)=25.623 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3114.169 E(kin)=6133.838 temperature=426.044 | | Etotal =-9248.007 grad(E)=32.763 E(BOND)=2060.326 E(ANGL)=1696.005 | | E(DIHE)=2285.132 E(IMPR)=335.470 E(VDW )=333.788 E(ELEC)=-16003.167 | | E(HARM)=0.000 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=31.632 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.497 E(kin)=38.159 temperature=2.650 | | Etotal =144.217 grad(E)=0.246 E(BOND)=34.992 E(ANGL)=35.667 | | E(DIHE)=9.449 E(IMPR)=18.612 E(VDW )=45.850 E(ELEC)=147.875 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=5.165 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.04388 -0.00541 0.02647 ang. mom. [amu A/ps] : 108498.46076 61142.50128 -86807.11002 kin. ener. [Kcal/mol] : 0.76638 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-3416.271 E(kin)=5799.382 temperature=402.813 | | Etotal =-9215.653 grad(E)=32.290 E(BOND)=2035.702 E(ANGL)=1688.884 | | E(DIHE)=2287.454 E(IMPR)=501.749 E(VDW )=383.974 E(ELEC)=-16159.971 | | E(HARM)=0.000 E(CDIH)=11.575 E(NCS )=0.000 E(NOE )=34.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3928.157 E(kin)=5765.991 temperature=400.494 | | Etotal =-9694.148 grad(E)=31.754 E(BOND)=1963.739 E(ANGL)=1629.147 | | E(DIHE)=2273.449 E(IMPR)=320.827 E(VDW )=538.225 E(ELEC)=-16475.808 | | E(HARM)=0.000 E(CDIH)=20.502 E(NCS )=0.000 E(NOE )=35.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3713.025 E(kin)=5821.306 temperature=404.336 | | Etotal =-9534.331 grad(E)=31.711 E(BOND)=1974.708 E(ANGL)=1652.527 | | E(DIHE)=2277.858 E(IMPR)=369.157 E(VDW )=435.318 E(ELEC)=-16286.643 | | E(HARM)=0.000 E(CDIH)=11.677 E(NCS )=0.000 E(NOE )=31.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.441 E(kin)=42.983 temperature=2.985 | | Etotal =146.138 grad(E)=0.395 E(BOND)=35.157 E(ANGL)=46.268 | | E(DIHE)=13.171 E(IMPR)=33.416 E(VDW )=53.476 E(ELEC)=108.089 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=3.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4007.834 E(kin)=5733.565 temperature=398.242 | | Etotal =-9741.399 grad(E)=31.736 E(BOND)=1972.461 E(ANGL)=1614.184 | | E(DIHE)=2271.689 E(IMPR)=335.558 E(VDW )=407.591 E(ELEC)=-16378.213 | | E(HARM)=0.000 E(CDIH)=9.166 E(NCS )=0.000 E(NOE )=26.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4050.996 E(kin)=5768.730 temperature=400.684 | | Etotal =-9819.726 grad(E)=31.240 E(BOND)=1933.459 E(ANGL)=1591.594 | | E(DIHE)=2270.262 E(IMPR)=335.882 E(VDW )=451.037 E(ELEC)=-16447.295 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=31.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.598 E(kin)=52.833 temperature=3.670 | | Etotal =60.168 grad(E)=0.307 E(BOND)=34.824 E(ANGL)=33.471 | | E(DIHE)=11.125 E(IMPR)=11.837 E(VDW )=34.741 E(ELEC)=53.371 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=6.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3882.010 E(kin)=5795.018 temperature=402.510 | | Etotal =-9677.028 grad(E)=31.476 E(BOND)=1954.084 E(ANGL)=1622.061 | | E(DIHE)=2274.060 E(IMPR)=352.519 E(VDW )=443.178 E(ELEC)=-16366.969 | | E(HARM)=0.000 E(CDIH)=12.788 E(NCS )=0.000 E(NOE )=31.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.263 E(kin)=54.868 temperature=3.811 | | Etotal =181.248 grad(E)=0.425 E(BOND)=40.617 E(ANGL)=50.584 | | E(DIHE)=12.769 E(IMPR)=30.086 E(VDW )=45.772 E(ELEC)=117.124 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4087.293 E(kin)=5747.705 temperature=399.224 | | Etotal =-9834.998 grad(E)=31.159 E(BOND)=1954.178 E(ANGL)=1535.378 | | E(DIHE)=2274.227 E(IMPR)=343.570 E(VDW )=478.772 E(ELEC)=-16458.579 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=25.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4044.441 E(kin)=5767.448 temperature=400.595 | | Etotal =-9811.888 grad(E)=31.260 E(BOND)=1934.116 E(ANGL)=1591.300 | | E(DIHE)=2269.751 E(IMPR)=328.417 E(VDW )=440.266 E(ELEC)=-16422.009 | | E(HARM)=0.000 E(CDIH)=12.971 E(NCS )=0.000 E(NOE )=33.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.333 E(kin)=34.631 temperature=2.405 | | Etotal =44.835 grad(E)=0.193 E(BOND)=35.236 E(ANGL)=28.958 | | E(DIHE)=9.348 E(IMPR)=11.303 E(VDW )=22.950 E(ELEC)=48.009 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=5.268 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3936.154 E(kin)=5785.828 temperature=401.872 | | Etotal =-9721.982 grad(E)=31.404 E(BOND)=1947.428 E(ANGL)=1611.807 | | E(DIHE)=2272.624 E(IMPR)=344.485 E(VDW )=442.207 E(ELEC)=-16385.316 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=31.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.885 E(kin)=50.751 temperature=3.525 | | Etotal =163.132 grad(E)=0.378 E(BOND)=40.029 E(ANGL)=46.857 | | E(DIHE)=11.914 E(IMPR)=27.841 E(VDW )=39.676 E(ELEC)=102.892 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=5.437 | | 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 583582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4085.210 E(kin)=5776.427 temperature=401.219 | | Etotal =-9861.637 grad(E)=31.013 E(BOND)=1946.794 E(ANGL)=1546.339 | | E(DIHE)=2265.361 E(IMPR)=360.106 E(VDW )=396.139 E(ELEC)=-16421.272 | | E(HARM)=0.000 E(CDIH)=9.663 E(NCS )=0.000 E(NOE )=35.235 | | 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)=-4092.741 E(kin)=5759.764 temperature=400.061 | | Etotal =-9852.505 grad(E)=31.172 E(BOND)=1929.695 E(ANGL)=1584.639 | | E(DIHE)=2264.753 E(IMPR)=337.855 E(VDW )=455.998 E(ELEC)=-16468.642 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=31.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.720 E(kin)=35.261 temperature=2.449 | | Etotal =35.708 grad(E)=0.206 E(BOND)=38.025 E(ANGL)=24.302 | | E(DIHE)=4.941 E(IMPR)=12.455 E(VDW )=35.331 E(ELEC)=38.693 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=4.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3975.301 E(kin)=5779.312 temperature=401.419 | | Etotal =-9754.613 grad(E)=31.346 E(BOND)=1942.995 E(ANGL)=1605.015 | | E(DIHE)=2270.656 E(IMPR)=342.828 E(VDW )=445.655 E(ELEC)=-16406.147 | | E(HARM)=0.000 E(CDIH)=12.644 E(NCS )=0.000 E(NOE )=31.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.833 E(kin)=48.682 temperature=3.381 | | Etotal =153.206 grad(E)=0.358 E(BOND)=40.276 E(ANGL)=43.963 | | E(DIHE)=11.144 E(IMPR)=25.067 E(VDW )=39.094 E(ELEC)=98.063 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=5.146 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.05974 0.07111 0.01966 ang. mom. [amu A/ps] : 98090.58286 68749.98542 71973.55093 kin. ener. [Kcal/mol] : 2.60086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-4253.137 E(kin)=5454.066 temperature=378.828 | | Etotal =-9707.203 grad(E)=30.882 E(BOND)=1912.155 E(ANGL)=1591.368 | | E(DIHE)=2265.361 E(IMPR)=504.148 E(VDW )=396.139 E(ELEC)=-16421.272 | | E(HARM)=0.000 E(CDIH)=9.663 E(NCS )=0.000 E(NOE )=35.235 | | 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 585365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4703.091 E(kin)=5429.638 temperature=377.132 | | Etotal =-10132.730 grad(E)=30.330 E(BOND)=1850.270 E(ANGL)=1504.392 | | E(DIHE)=2254.466 E(IMPR)=341.827 E(VDW )=522.338 E(ELEC)=-16654.104 | | E(HARM)=0.000 E(CDIH)=13.541 E(NCS )=0.000 E(NOE )=34.540 | | 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)=-4544.308 E(kin)=5454.116 temperature=378.832 | | Etotal =-9998.424 grad(E)=30.234 E(BOND)=1845.342 E(ANGL)=1551.275 | | E(DIHE)=2263.024 E(IMPR)=379.086 E(VDW )=447.565 E(ELEC)=-16527.932 | | E(HARM)=0.000 E(CDIH)=13.289 E(NCS )=0.000 E(NOE )=29.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.285 E(kin)=50.786 temperature=3.528 | | Etotal =119.111 grad(E)=0.337 E(BOND)=52.136 E(ANGL)=34.181 | | E(DIHE)=8.057 E(IMPR)=35.419 E(VDW )=30.653 E(ELEC)=67.105 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=5.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4797.898 E(kin)=5390.935 temperature=374.443 | | Etotal =-10188.832 grad(E)=29.843 E(BOND)=1816.946 E(ANGL)=1535.569 | | E(DIHE)=2268.118 E(IMPR)=361.761 E(VDW )=523.096 E(ELEC)=-16737.106 | | E(HARM)=0.000 E(CDIH)=10.853 E(NCS )=0.000 E(NOE )=31.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4794.698 E(kin)=5409.200 temperature=375.712 | | Etotal =-10203.898 grad(E)=29.907 E(BOND)=1820.559 E(ANGL)=1508.753 | | E(DIHE)=2266.267 E(IMPR)=345.905 E(VDW )=529.052 E(ELEC)=-16719.252 | | E(HARM)=0.000 E(CDIH)=13.082 E(NCS )=0.000 E(NOE )=31.736 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.064 E(kin)=35.080 temperature=2.437 | | Etotal =36.770 grad(E)=0.245 E(BOND)=42.689 E(ANGL)=23.862 | | E(DIHE)=7.650 E(IMPR)=16.929 E(VDW )=8.738 E(ELEC)=31.687 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4669.503 E(kin)=5431.658 temperature=377.272 | | Etotal =-10101.161 grad(E)=30.071 E(BOND)=1832.951 E(ANGL)=1530.014 | | E(DIHE)=2264.646 E(IMPR)=362.495 E(VDW )=488.308 E(ELEC)=-16623.592 | | E(HARM)=0.000 E(CDIH)=13.185 E(NCS )=0.000 E(NOE )=30.832 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.137 E(kin)=49.085 temperature=3.409 | | Etotal =135.369 grad(E)=0.337 E(BOND)=49.233 E(ANGL)=36.344 | | E(DIHE)=8.022 E(IMPR)=32.339 E(VDW )=46.562 E(ELEC)=109.107 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4834.133 E(kin)=5388.119 temperature=374.248 | | Etotal =-10222.252 grad(E)=29.897 E(BOND)=1881.027 E(ANGL)=1474.760 | | E(DIHE)=2278.692 E(IMPR)=328.206 E(VDW )=505.643 E(ELEC)=-16730.643 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=29.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4848.646 E(kin)=5403.405 temperature=375.309 | | Etotal =-10252.051 grad(E)=29.815 E(BOND)=1819.560 E(ANGL)=1492.959 | | E(DIHE)=2271.638 E(IMPR)=338.255 E(VDW )=528.463 E(ELEC)=-16749.592 | | E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=34.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.618 E(kin)=37.694 temperature=2.618 | | Etotal =43.247 grad(E)=0.162 E(BOND)=40.183 E(ANGL)=33.546 | | E(DIHE)=5.048 E(IMPR)=16.265 E(VDW )=25.660 E(ELEC)=46.108 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4729.218 E(kin)=5422.240 temperature=376.618 | | Etotal =-10151.458 grad(E)=29.985 E(BOND)=1828.487 E(ANGL)=1517.662 | | E(DIHE)=2266.976 E(IMPR)=354.415 E(VDW )=501.693 E(ELEC)=-16665.592 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=32.162 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.787 E(kin)=47.510 temperature=3.300 | | Etotal =133.788 grad(E)=0.314 E(BOND)=46.840 E(ANGL)=39.507 | | E(DIHE)=7.891 E(IMPR)=30.265 E(VDW )=44.980 E(ELEC)=110.331 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=4.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4845.333 E(kin)=5436.771 temperature=377.627 | | Etotal =-10282.105 grad(E)=29.564 E(BOND)=1825.128 E(ANGL)=1495.162 | | E(DIHE)=2268.159 E(IMPR)=346.988 E(VDW )=442.682 E(ELEC)=-16710.058 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=41.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4807.845 E(kin)=5401.166 temperature=375.154 | | Etotal =-10209.011 grad(E)=29.826 E(BOND)=1819.719 E(ANGL)=1509.114 | | E(DIHE)=2275.123 E(IMPR)=346.744 E(VDW )=460.074 E(ELEC)=-16661.935 | | E(HARM)=0.000 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=32.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.097 E(kin)=35.936 temperature=2.496 | | Etotal =44.775 grad(E)=0.213 E(BOND)=41.153 E(ANGL)=27.102 | | E(DIHE)=8.493 E(IMPR)=16.003 E(VDW )=26.886 E(ELEC)=35.477 | | E(HARM)=0.000 E(CDIH)=4.139 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 200 steps ----------------------------- | E(kin)+E(total)=-4748.874 E(kin)=5416.972 temperature=376.252 | | Etotal =-10165.846 grad(E)=29.946 E(BOND)=1826.295 E(ANGL)=1515.525 | | E(DIHE)=2269.013 E(IMPR)=352.497 E(VDW )=491.288 E(ELEC)=-16664.678 | | E(HARM)=0.000 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=32.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.688 E(kin)=45.815 temperature=3.182 | | Etotal =120.610 grad(E)=0.300 E(BOND)=45.643 E(ANGL)=36.986 | | E(DIHE)=8.785 E(IMPR)=27.605 E(VDW )=44.976 E(ELEC)=97.195 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=4.838 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.03684 0.02159 -0.06528 ang. mom. [amu A/ps] : 73478.91803 39074.76229 17050.81823 kin. ener. [Kcal/mol] : 1.75592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-5102.388 E(kin)=5024.842 temperature=349.015 | | Etotal =-10127.230 grad(E)=29.555 E(BOND)=1794.288 E(ANGL)=1542.081 | | E(DIHE)=2268.159 E(IMPR)=485.783 E(VDW )=442.682 E(ELEC)=-16710.058 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=41.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5490.608 E(kin)=5110.363 temperature=354.955 | | Etotal =-10600.971 grad(E)=28.914 E(BOND)=1767.610 E(ANGL)=1357.933 | | E(DIHE)=2256.288 E(IMPR)=325.400 E(VDW )=436.933 E(ELEC)=-16783.374 | | E(HARM)=0.000 E(CDIH)=10.679 E(NCS )=0.000 E(NOE )=27.561 | | 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)=-5325.581 E(kin)=5089.138 temperature=353.481 | | Etotal =-10414.719 grad(E)=29.036 E(BOND)=1736.677 E(ANGL)=1445.968 | | E(DIHE)=2268.615 E(IMPR)=366.194 E(VDW )=443.253 E(ELEC)=-16721.025 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=35.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.180 E(kin)=39.010 temperature=2.710 | | Etotal =109.904 grad(E)=0.258 E(BOND)=43.141 E(ANGL)=39.065 | | E(DIHE)=4.324 E(IMPR)=34.481 E(VDW )=33.674 E(ELEC)=61.335 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5626.477 E(kin)=5117.335 temperature=355.440 | | Etotal =-10743.812 grad(E)=28.430 E(BOND)=1666.788 E(ANGL)=1433.299 | | E(DIHE)=2265.960 E(IMPR)=301.094 E(VDW )=596.527 E(ELEC)=-17047.003 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=28.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5606.608 E(kin)=5055.022 temperature=351.111 | | Etotal =-10661.630 grad(E)=28.670 E(BOND)=1713.138 E(ANGL)=1399.252 | | E(DIHE)=2271.914 E(IMPR)=334.526 E(VDW )=504.791 E(ELEC)=-16929.390 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=31.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.462 E(kin)=39.953 temperature=2.775 | | Etotal =45.153 grad(E)=0.230 E(BOND)=35.036 E(ANGL)=26.545 | | E(DIHE)=8.046 E(IMPR)=11.416 E(VDW )=60.901 E(ELEC)=101.292 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=2.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5466.094 E(kin)=5072.080 temperature=352.296 | | Etotal =-10538.174 grad(E)=28.853 E(BOND)=1724.907 E(ANGL)=1422.610 | | E(DIHE)=2270.264 E(IMPR)=350.360 E(VDW )=474.022 E(ELEC)=-16825.207 | | E(HARM)=0.000 E(CDIH)=11.114 E(NCS )=0.000 E(NOE )=33.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.513 E(kin)=43.011 temperature=2.987 | | Etotal =149.332 grad(E)=0.305 E(BOND)=41.023 E(ANGL)=40.754 | | E(DIHE)=6.666 E(IMPR)=30.172 E(VDW )=58.036 E(ELEC)=133.660 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=6.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5691.399 E(kin)=5072.931 temperature=352.355 | | Etotal =-10764.331 grad(E)=28.343 E(BOND)=1670.349 E(ANGL)=1394.944 | | E(DIHE)=2268.198 E(IMPR)=300.011 E(VDW )=545.156 E(ELEC)=-16990.248 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=34.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5700.947 E(kin)=5046.125 temperature=350.494 | | Etotal =-10747.072 grad(E)=28.552 E(BOND)=1705.445 E(ANGL)=1403.172 | | E(DIHE)=2266.885 E(IMPR)=320.305 E(VDW )=568.165 E(ELEC)=-17054.076 | | E(HARM)=0.000 E(CDIH)=11.175 E(NCS )=0.000 E(NOE )=31.857 | | 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)=32.943 E(kin)=36.593 temperature=2.542 | | Etotal =41.197 grad(E)=0.175 E(BOND)=43.591 E(ANGL)=22.740 | | E(DIHE)=6.940 E(IMPR)=10.395 E(VDW )=23.446 E(ELEC)=39.979 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=2.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5544.379 E(kin)=5063.428 temperature=351.695 | | Etotal =-10607.807 grad(E)=28.753 E(BOND)=1718.420 E(ANGL)=1416.131 | | E(DIHE)=2269.138 E(IMPR)=340.342 E(VDW )=505.403 E(ELEC)=-16901.497 | | E(HARM)=0.000 E(CDIH)=11.134 E(NCS )=0.000 E(NOE )=33.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.731 E(kin)=42.771 temperature=2.971 | | Etotal =158.524 grad(E)=0.304 E(BOND)=42.889 E(ANGL)=36.927 | | E(DIHE)=6.944 E(IMPR)=29.046 E(VDW )=66.319 E(ELEC)=155.187 | | E(HARM)=0.000 E(CDIH)=3.152 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 | ------------------------------------------------------------------------------- NBONDS: found 593577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5749.199 E(kin)=5125.328 temperature=355.995 | | Etotal =-10874.527 grad(E)=28.273 E(BOND)=1693.608 E(ANGL)=1345.262 | | E(DIHE)=2272.102 E(IMPR)=323.712 E(VDW )=601.647 E(ELEC)=-17157.234 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=31.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5691.786 E(kin)=5047.038 temperature=350.557 | | Etotal =-10738.824 grad(E)=28.622 E(BOND)=1714.507 E(ANGL)=1403.972 | | E(DIHE)=2258.144 E(IMPR)=315.651 E(VDW )=616.995 E(ELEC)=-17090.343 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=31.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.993 E(kin)=33.684 temperature=2.340 | | Etotal =49.476 grad(E)=0.222 E(BOND)=42.003 E(ANGL)=22.337 | | E(DIHE)=5.497 E(IMPR)=11.827 E(VDW )=24.918 E(ELEC)=53.234 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=5.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5581.230 E(kin)=5059.331 temperature=351.411 | | Etotal =-10640.561 grad(E)=28.720 E(BOND)=1717.442 E(ANGL)=1413.091 | | E(DIHE)=2266.389 E(IMPR)=334.169 E(VDW )=533.301 E(ELEC)=-16948.708 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=32.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.711 E(kin)=41.304 temperature=2.869 | | Etotal =150.592 grad(E)=0.291 E(BOND)=42.703 E(ANGL)=34.281 | | E(DIHE)=8.147 E(IMPR)=27.964 E(VDW )=76.084 E(ELEC)=159.554 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=5.411 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.01184 -0.03201 -0.01886 ang. mom. [amu A/ps] : 79094.73165 -48903.05223 86240.41534 kin. ener. [Kcal/mol] : 0.43872 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-6055.237 E(kin)=4674.895 temperature=324.709 | | Etotal =-10730.132 grad(E)=28.378 E(BOND)=1664.711 E(ANGL)=1389.070 | | E(DIHE)=2272.102 E(IMPR)=453.196 E(VDW )=601.647 E(ELEC)=-17157.234 | | E(HARM)=0.000 E(CDIH)=15.367 E(NCS )=0.000 E(NOE )=31.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6344.447 E(kin)=4682.273 temperature=325.221 | | Etotal =-11026.720 grad(E)=28.157 E(BOND)=1695.060 E(ANGL)=1325.412 | | E(DIHE)=2290.860 E(IMPR)=320.753 E(VDW )=495.512 E(ELEC)=-17198.932 | | E(HARM)=0.000 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=32.257 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6221.953 E(kin)=4715.435 temperature=327.524 | | Etotal =-10937.388 grad(E)=28.242 E(BOND)=1680.587 E(ANGL)=1371.501 | | E(DIHE)=2271.569 E(IMPR)=347.482 E(VDW )=576.287 E(ELEC)=-17228.135 | | E(HARM)=0.000 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=31.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.413 E(kin)=41.913 temperature=2.911 | | Etotal =83.676 grad(E)=0.202 E(BOND)=34.506 E(ANGL)=30.280 | | E(DIHE)=8.392 E(IMPR)=26.789 E(VDW )=30.524 E(ELEC)=35.513 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=1.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6525.613 E(kin)=4671.332 temperature=324.461 | | Etotal =-11196.945 grad(E)=27.932 E(BOND)=1634.675 E(ANGL)=1354.419 | | E(DIHE)=2275.385 E(IMPR)=329.827 E(VDW )=691.954 E(ELEC)=-17523.103 | | E(HARM)=0.000 E(CDIH)=12.428 E(NCS )=0.000 E(NOE )=27.471 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6433.302 E(kin)=4700.982 temperature=326.521 | | Etotal =-11134.284 grad(E)=27.950 E(BOND)=1657.063 E(ANGL)=1342.110 | | E(DIHE)=2280.549 E(IMPR)=319.868 E(VDW )=598.664 E(ELEC)=-17374.864 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=30.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.384 E(kin)=43.197 temperature=3.000 | | Etotal =70.950 grad(E)=0.236 E(BOND)=34.671 E(ANGL)=31.832 | | E(DIHE)=7.630 E(IMPR)=10.591 E(VDW )=85.358 E(ELEC)=147.019 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=1.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6327.628 E(kin)=4708.208 temperature=327.023 | | Etotal =-11035.836 grad(E)=28.096 E(BOND)=1668.825 E(ANGL)=1356.806 | | E(DIHE)=2276.059 E(IMPR)=333.675 E(VDW )=587.475 E(ELEC)=-17301.499 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=31.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.425 E(kin)=43.169 temperature=2.998 | | Etotal =125.339 grad(E)=0.264 E(BOND)=36.534 E(ANGL)=34.367 | | E(DIHE)=9.191 E(IMPR)=24.608 E(VDW )=65.070 E(ELEC)=129.693 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=1.991 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6615.527 E(kin)=4640.762 temperature=322.338 | | Etotal =-11256.289 grad(E)=27.661 E(BOND)=1647.533 E(ANGL)=1297.981 | | E(DIHE)=2266.692 E(IMPR)=297.183 E(VDW )=588.501 E(ELEC)=-17404.842 | | E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=39.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6586.018 E(kin)=4688.765 temperature=325.672 | | Etotal =-11274.784 grad(E)=27.721 E(BOND)=1647.078 E(ANGL)=1312.087 | | E(DIHE)=2263.463 E(IMPR)=311.051 E(VDW )=635.285 E(ELEC)=-17488.815 | | E(HARM)=0.000 E(CDIH)=13.086 E(NCS )=0.000 E(NOE )=31.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.756 E(kin)=36.265 temperature=2.519 | | Etotal =38.584 grad(E)=0.179 E(BOND)=31.790 E(ANGL)=27.597 | | E(DIHE)=9.626 E(IMPR)=15.324 E(VDW )=38.274 E(ELEC)=60.092 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=4.850 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6413.758 E(kin)=4701.727 temperature=326.572 | | Etotal =-11115.485 grad(E)=27.971 E(BOND)=1661.576 E(ANGL)=1341.899 | | E(DIHE)=2271.860 E(IMPR)=326.134 E(VDW )=603.412 E(ELEC)=-17363.938 | | E(HARM)=0.000 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=31.402 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.170 E(kin)=42.009 temperature=2.918 | | Etotal =153.810 grad(E)=0.297 E(BOND)=36.494 E(ANGL)=38.544 | | E(DIHE)=11.066 E(IMPR)=24.407 E(VDW )=61.798 E(ELEC)=142.177 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6553.002 E(kin)=4708.006 temperature=327.008 | | Etotal =-11261.008 grad(E)=27.820 E(BOND)=1695.048 E(ANGL)=1275.777 | | E(DIHE)=2257.802 E(IMPR)=307.992 E(VDW )=605.872 E(ELEC)=-17455.619 | | E(HARM)=0.000 E(CDIH)=12.026 E(NCS )=0.000 E(NOE )=40.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6555.583 E(kin)=4674.296 temperature=324.667 | | Etotal =-11229.880 grad(E)=27.661 E(BOND)=1640.538 E(ANGL)=1316.730 | | E(DIHE)=2258.358 E(IMPR)=310.233 E(VDW )=564.370 E(ELEC)=-17364.093 | | E(HARM)=0.000 E(CDIH)=11.237 E(NCS )=0.000 E(NOE )=32.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.025 E(kin)=29.731 temperature=2.065 | | Etotal =34.691 grad(E)=0.170 E(BOND)=27.617 E(ANGL)=24.771 | | E(DIHE)=8.546 E(IMPR)=9.522 E(VDW )=15.108 E(ELEC)=45.870 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=2.384 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6449.214 E(kin)=4694.870 temperature=326.096 | | Etotal =-11144.084 grad(E)=27.894 E(BOND)=1656.317 E(ANGL)=1335.607 | | E(DIHE)=2268.485 E(IMPR)=322.159 E(VDW )=593.651 E(ELEC)=-17363.977 | | E(HARM)=0.000 E(CDIH)=11.936 E(NCS )=0.000 E(NOE )=31.738 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.923 E(kin)=41.056 temperature=2.852 | | Etotal =143.170 grad(E)=0.303 E(BOND)=35.672 E(ANGL)=37.235 | | E(DIHE)=12.012 E(IMPR)=22.735 E(VDW )=56.631 E(ELEC)=125.247 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.00602 0.02061 -0.02923 ang. mom. [amu A/ps] : -25811.39291 -43934.05313 34027.94404 kin. ener. [Kcal/mol] : 0.37960 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-6838.927 E(kin)=4292.516 temperature=298.149 | | Etotal =-11131.442 grad(E)=27.969 E(BOND)=1665.263 E(ANGL)=1315.001 | | E(DIHE)=2257.802 E(IMPR)=428.118 E(VDW )=605.872 E(ELEC)=-17455.619 | | E(HARM)=0.000 E(CDIH)=12.026 E(NCS )=0.000 E(NOE )=40.094 | | 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 597864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7209.992 E(kin)=4356.687 temperature=302.607 | | Etotal =-11566.679 grad(E)=27.350 E(BOND)=1561.920 E(ANGL)=1225.802 | | E(DIHE)=2256.722 E(IMPR)=290.909 E(VDW )=633.498 E(ELEC)=-17589.840 | | E(HARM)=0.000 E(CDIH)=16.770 E(NCS )=0.000 E(NOE )=37.539 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7069.235 E(kin)=4366.269 temperature=303.272 | | Etotal =-11435.505 grad(E)=27.392 E(BOND)=1591.984 E(ANGL)=1281.056 | | E(DIHE)=2257.633 E(IMPR)=320.229 E(VDW )=579.786 E(ELEC)=-17509.178 | | E(HARM)=0.000 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=32.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.136 E(kin)=40.412 temperature=2.807 | | Etotal =101.734 grad(E)=0.229 E(BOND)=29.084 E(ANGL)=37.132 | | E(DIHE)=8.414 E(IMPR)=29.716 E(VDW )=22.643 E(ELEC)=54.353 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=5.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7398.157 E(kin)=4248.527 temperature=295.094 | | Etotal =-11646.684 grad(E)=27.159 E(BOND)=1584.259 E(ANGL)=1252.038 | | E(DIHE)=2261.653 E(IMPR)=256.721 E(VDW )=667.386 E(ELEC)=-17717.467 | | E(HARM)=0.000 E(CDIH)=17.294 E(NCS )=0.000 E(NOE )=31.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7336.688 E(kin)=4339.318 temperature=301.400 | | Etotal =-11676.006 grad(E)=27.031 E(BOND)=1568.873 E(ANGL)=1231.153 | | E(DIHE)=2263.648 E(IMPR)=286.613 E(VDW )=641.791 E(ELEC)=-17711.440 | | E(HARM)=0.000 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=31.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.914 E(kin)=35.067 temperature=2.436 | | Etotal =53.403 grad(E)=0.271 E(BOND)=28.399 E(ANGL)=20.284 | | E(DIHE)=6.652 E(IMPR)=17.635 E(VDW )=10.378 E(ELEC)=36.718 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=5.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7202.962 E(kin)=4352.794 temperature=302.336 | | Etotal =-11555.756 grad(E)=27.212 E(BOND)=1580.429 E(ANGL)=1256.105 | | E(DIHE)=2260.640 E(IMPR)=303.421 E(VDW )=610.788 E(ELEC)=-17610.309 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=31.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.007 E(kin)=40.162 temperature=2.790 | | Etotal =145.124 grad(E)=0.309 E(BOND)=30.979 E(ANGL)=38.958 | | E(DIHE)=8.159 E(IMPR)=29.657 E(VDW )=35.656 E(ELEC)=111.260 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=5.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7368.752 E(kin)=4363.680 temperature=303.092 | | Etotal =-11732.431 grad(E)=26.752 E(BOND)=1531.530 E(ANGL)=1225.174 | | E(DIHE)=2275.049 E(IMPR)=280.804 E(VDW )=663.667 E(ELEC)=-17752.167 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=36.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7337.518 E(kin)=4317.964 temperature=299.917 | | Etotal =-11655.483 grad(E)=27.064 E(BOND)=1576.132 E(ANGL)=1233.700 | | E(DIHE)=2269.703 E(IMPR)=287.603 E(VDW )=698.988 E(ELEC)=-17765.174 | | E(HARM)=0.000 E(CDIH)=11.457 E(NCS )=0.000 E(NOE )=32.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.549 E(kin)=31.908 temperature=2.216 | | Etotal =34.930 grad(E)=0.228 E(BOND)=28.239 E(ANGL)=23.048 | | E(DIHE)=3.142 E(IMPR)=11.399 E(VDW )=25.330 E(ELEC)=19.693 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=2.078 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7247.814 E(kin)=4341.184 temperature=301.530 | | Etotal =-11588.998 grad(E)=27.163 E(BOND)=1578.996 E(ANGL)=1248.636 | | E(DIHE)=2263.661 E(IMPR)=298.148 E(VDW )=640.188 E(ELEC)=-17661.931 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=31.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.227 E(kin)=41.040 temperature=2.851 | | Etotal =129.064 grad(E)=0.293 E(BOND)=30.162 E(ANGL)=36.061 | | E(DIHE)=8.119 E(IMPR)=26.178 E(VDW )=52.822 E(ELEC)=117.095 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=4.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7367.311 E(kin)=4356.227 temperature=302.575 | | Etotal =-11723.537 grad(E)=26.971 E(BOND)=1574.839 E(ANGL)=1244.332 | | E(DIHE)=2261.930 E(IMPR)=288.141 E(VDW )=684.890 E(ELEC)=-17817.129 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=35.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7359.254 E(kin)=4319.426 temperature=300.018 | | Etotal =-11678.680 grad(E)=27.036 E(BOND)=1575.602 E(ANGL)=1239.689 | | E(DIHE)=2256.271 E(IMPR)=293.216 E(VDW )=691.731 E(ELEC)=-17780.060 | | E(HARM)=0.000 E(CDIH)=9.374 E(NCS )=0.000 E(NOE )=35.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.550 E(kin)=23.009 temperature=1.598 | | Etotal =26.000 grad(E)=0.165 E(BOND)=16.141 E(ANGL)=21.915 | | E(DIHE)=8.056 E(IMPR)=10.749 E(VDW )=14.001 E(ELEC)=22.799 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7275.674 E(kin)=4335.745 temperature=301.152 | | Etotal =-11611.419 grad(E)=27.131 E(BOND)=1578.148 E(ANGL)=1246.400 | | E(DIHE)=2261.814 E(IMPR)=296.915 E(VDW )=653.074 E(ELEC)=-17691.463 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=32.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.522 E(kin)=38.527 temperature=2.676 | | Etotal =119.039 grad(E)=0.272 E(BOND)=27.379 E(ANGL)=33.323 | | E(DIHE)=8.712 E(IMPR)=23.397 E(VDW )=51.378 E(ELEC)=114.149 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=4.424 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.00356 0.06553 0.04234 ang. mom. [amu A/ps] : -77012.34792 -34875.05082 51521.83115 kin. ener. [Kcal/mol] : 1.76020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-7648.564 E(kin)=3966.397 temperature=275.498 | | Etotal =-11614.961 grad(E)=27.266 E(BOND)=1548.211 E(ANGL)=1286.312 | | E(DIHE)=2261.930 E(IMPR)=381.365 E(VDW )=684.890 E(ELEC)=-17817.129 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=35.139 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8082.472 E(kin)=3986.278 temperature=276.879 | | Etotal =-12068.749 grad(E)=26.188 E(BOND)=1477.383 E(ANGL)=1151.874 | | E(DIHE)=2259.058 E(IMPR)=273.446 E(VDW )=649.887 E(ELEC)=-17925.646 | | E(HARM)=0.000 E(CDIH)=10.240 E(NCS )=0.000 E(NOE )=35.010 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7905.643 E(kin)=4012.083 temperature=278.671 | | Etotal =-11917.725 grad(E)=26.590 E(BOND)=1520.805 E(ANGL)=1196.005 | | E(DIHE)=2258.935 E(IMPR)=287.006 E(VDW )=650.833 E(ELEC)=-17878.741 | | E(HARM)=0.000 E(CDIH)=10.895 E(NCS )=0.000 E(NOE )=36.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.225 E(kin)=31.999 temperature=2.223 | | Etotal =110.461 grad(E)=0.232 E(BOND)=25.125 E(ANGL)=35.466 | | E(DIHE)=6.204 E(IMPR)=20.872 E(VDW )=31.148 E(ELEC)=33.909 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=2.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8244.330 E(kin)=3978.346 temperature=276.328 | | Etotal =-12222.676 grad(E)=26.107 E(BOND)=1491.047 E(ANGL)=1132.130 | | E(DIHE)=2244.454 E(IMPR)=271.102 E(VDW )=725.039 E(ELEC)=-18124.182 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=29.883 | | 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)=-8145.539 E(kin)=3979.861 temperature=276.433 | | Etotal =-12125.400 grad(E)=26.171 E(BOND)=1503.917 E(ANGL)=1148.476 | | E(DIHE)=2257.206 E(IMPR)=270.184 E(VDW )=684.377 E(ELEC)=-18031.383 | | E(HARM)=0.000 E(CDIH)=10.622 E(NCS )=0.000 E(NOE )=31.203 | | 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)=45.710 E(kin)=19.023 temperature=1.321 | | Etotal =56.765 grad(E)=0.146 E(BOND)=20.768 E(ANGL)=16.227 | | E(DIHE)=6.696 E(IMPR)=11.289 E(VDW )=25.986 E(ELEC)=61.939 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8025.591 E(kin)=3995.972 temperature=277.552 | | Etotal =-12021.563 grad(E)=26.381 E(BOND)=1512.361 E(ANGL)=1172.240 | | E(DIHE)=2258.070 E(IMPR)=278.595 E(VDW )=667.605 E(ELEC)=-17955.062 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=33.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.380 E(kin)=30.862 temperature=2.144 | | Etotal =135.993 grad(E)=0.286 E(BOND)=24.548 E(ANGL)=36.405 | | E(DIHE)=6.512 E(IMPR)=18.769 E(VDW )=33.227 E(ELEC)=91.203 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8322.105 E(kin)=3991.724 temperature=277.257 | | Etotal =-12313.829 grad(E)=25.638 E(BOND)=1482.048 E(ANGL)=1104.124 | | E(DIHE)=2251.769 E(IMPR)=279.545 E(VDW )=802.978 E(ELEC)=-18278.298 | | E(HARM)=0.000 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=32.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8280.584 E(kin)=3968.366 temperature=275.635 | | Etotal =-12248.949 grad(E)=25.928 E(BOND)=1486.392 E(ANGL)=1145.316 | | E(DIHE)=2251.107 E(IMPR)=274.299 E(VDW )=795.388 E(ELEC)=-18245.520 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=31.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.413 E(kin)=18.252 temperature=1.268 | | Etotal =30.951 grad(E)=0.175 E(BOND)=17.109 E(ANGL)=17.730 | | E(DIHE)=6.035 E(IMPR)=9.819 E(VDW )=17.182 E(ELEC)=42.213 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=1.561 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8110.588 E(kin)=3986.770 temperature=276.913 | | Etotal =-12097.358 grad(E)=26.230 E(BOND)=1503.705 E(ANGL)=1163.265 | | E(DIHE)=2255.749 E(IMPR)=277.163 E(VDW )=710.199 E(ELEC)=-18051.881 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=33.190 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.070 E(kin)=30.255 temperature=2.101 | | Etotal =155.366 grad(E)=0.332 E(BOND)=25.479 E(ANGL)=33.903 | | E(DIHE)=7.155 E(IMPR)=16.465 E(VDW )=66.806 E(ELEC)=157.757 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=3.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8305.231 E(kin)=3958.476 temperature=274.948 | | Etotal =-12263.707 grad(E)=25.821 E(BOND)=1498.940 E(ANGL)=1153.919 | | E(DIHE)=2264.022 E(IMPR)=266.367 E(VDW )=779.839 E(ELEC)=-18275.196 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=39.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8336.106 E(kin)=3956.359 temperature=274.801 | | Etotal =-12292.465 grad(E)=25.845 E(BOND)=1483.478 E(ANGL)=1151.937 | | E(DIHE)=2257.769 E(IMPR)=267.357 E(VDW )=787.470 E(ELEC)=-18283.407 | | E(HARM)=0.000 E(CDIH)=9.352 E(NCS )=0.000 E(NOE )=33.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.112 E(kin)=25.259 temperature=1.754 | | Etotal =30.404 grad(E)=0.254 E(BOND)=22.034 E(ANGL)=18.437 | | E(DIHE)=4.120 E(IMPR)=10.855 E(VDW )=40.445 E(ELEC)=44.717 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=4.532 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8166.968 E(kin)=3979.167 temperature=276.385 | | Etotal =-12146.135 grad(E)=26.133 E(BOND)=1498.648 E(ANGL)=1160.433 | | E(DIHE)=2256.254 E(IMPR)=274.712 E(VDW )=729.517 E(ELEC)=-18109.763 | | E(HARM)=0.000 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=33.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.752 E(kin)=31.929 temperature=2.218 | | Etotal =159.601 grad(E)=0.356 E(BOND)=26.172 E(ANGL)=31.163 | | E(DIHE)=6.588 E(IMPR)=15.837 E(VDW )=69.827 E(ELEC)=170.927 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=3.630 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.00455 -0.00069 0.01495 ang. mom. [amu A/ps] : -50948.45612 14304.28180-184364.57281 kin. ener. [Kcal/mol] : 0.07065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-8574.594 E(kin)=3595.098 temperature=249.708 | | Etotal =-12169.692 grad(E)=26.251 E(BOND)=1474.401 E(ANGL)=1192.694 | | E(DIHE)=2264.022 E(IMPR)=346.145 E(VDW )=779.839 E(ELEC)=-18275.196 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=39.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9008.428 E(kin)=3664.300 temperature=254.515 | | Etotal =-12672.728 grad(E)=24.957 E(BOND)=1408.511 E(ANGL)=1044.496 | | E(DIHE)=2252.509 E(IMPR)=260.877 E(VDW )=787.500 E(ELEC)=-18474.750 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=36.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8832.052 E(kin)=3653.542 temperature=253.768 | | Etotal =-12485.594 grad(E)=25.289 E(BOND)=1418.455 E(ANGL)=1085.644 | | E(DIHE)=2264.620 E(IMPR)=266.164 E(VDW )=754.714 E(ELEC)=-18313.828 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=29.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.110 E(kin)=30.151 temperature=2.094 | | Etotal =105.830 grad(E)=0.253 E(BOND)=20.168 E(ANGL)=29.012 | | E(DIHE)=7.083 E(IMPR)=23.745 E(VDW )=22.735 E(ELEC)=49.396 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=4.290 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9155.610 E(kin)=3589.396 temperature=249.312 | | Etotal =-12745.006 grad(E)=25.041 E(BOND)=1433.833 E(ANGL)=1046.395 | | E(DIHE)=2252.204 E(IMPR)=234.467 E(VDW )=868.909 E(ELEC)=-18619.421 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=29.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9087.235 E(kin)=3616.011 temperature=251.161 | | Etotal =-12703.246 grad(E)=24.850 E(BOND)=1395.944 E(ANGL)=1036.572 | | E(DIHE)=2254.249 E(IMPR)=253.508 E(VDW )=861.908 E(ELEC)=-18548.756 | | E(HARM)=0.000 E(CDIH)=11.450 E(NCS )=0.000 E(NOE )=31.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.402 E(kin)=21.850 temperature=1.518 | | Etotal =43.238 grad(E)=0.178 E(BOND)=21.250 E(ANGL)=19.162 | | E(DIHE)=5.502 E(IMPR)=9.642 E(VDW )=21.160 E(ELEC)=50.895 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=3.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8959.644 E(kin)=3634.776 temperature=252.464 | | Etotal =-12594.420 grad(E)=25.069 E(BOND)=1407.200 E(ANGL)=1061.108 | | E(DIHE)=2259.434 E(IMPR)=259.836 E(VDW )=808.311 E(ELEC)=-18431.292 | | E(HARM)=0.000 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=30.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.926 E(kin)=32.333 temperature=2.246 | | Etotal =135.565 grad(E)=0.310 E(BOND)=23.577 E(ANGL)=34.734 | | E(DIHE)=8.192 E(IMPR)=19.195 E(VDW )=57.922 E(ELEC)=127.722 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=4.232 | | 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 611175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9205.109 E(kin)=3580.569 temperature=248.699 | | Etotal =-12785.679 grad(E)=24.859 E(BOND)=1368.753 E(ANGL)=1057.679 | | E(DIHE)=2240.137 E(IMPR)=243.088 E(VDW )=831.161 E(ELEC)=-18576.446 | | E(HARM)=0.000 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=41.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9191.062 E(kin)=3605.149 temperature=250.406 | | Etotal =-12796.211 grad(E)=24.636 E(BOND)=1384.664 E(ANGL)=1031.768 | | E(DIHE)=2246.741 E(IMPR)=250.225 E(VDW )=813.068 E(ELEC)=-18561.515 | | E(HARM)=0.000 E(CDIH)=8.505 E(NCS )=0.000 E(NOE )=30.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.942 E(kin)=24.484 temperature=1.701 | | Etotal =24.407 grad(E)=0.176 E(BOND)=24.279 E(ANGL)=22.383 | | E(DIHE)=5.425 E(IMPR)=9.461 E(VDW )=27.687 E(ELEC)=26.258 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=3.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9036.783 E(kin)=3624.900 temperature=251.778 | | Etotal =-12661.683 grad(E)=24.925 E(BOND)=1399.688 E(ANGL)=1051.328 | | E(DIHE)=2255.203 E(IMPR)=256.632 E(VDW )=809.897 E(ELEC)=-18474.700 | | E(HARM)=0.000 E(CDIH)=9.599 E(NCS )=0.000 E(NOE )=30.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.852 E(kin)=33.043 temperature=2.295 | | Etotal =146.626 grad(E)=0.341 E(BOND)=26.075 E(ANGL)=34.097 | | E(DIHE)=9.506 E(IMPR)=17.205 E(VDW )=49.972 E(ELEC)=121.957 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=3.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9249.237 E(kin)=3545.799 temperature=246.284 | | Etotal =-12795.036 grad(E)=25.010 E(BOND)=1389.856 E(ANGL)=1031.493 | | E(DIHE)=2248.456 E(IMPR)=249.228 E(VDW )=874.959 E(ELEC)=-18635.779 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=35.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9211.314 E(kin)=3604.103 temperature=250.334 | | Etotal =-12815.417 grad(E)=24.575 E(BOND)=1380.442 E(ANGL)=1031.252 | | E(DIHE)=2241.442 E(IMPR)=245.628 E(VDW )=869.852 E(ELEC)=-18628.994 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=35.926 | | 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)=24.459 E(kin)=25.459 temperature=1.768 | | Etotal =35.969 grad(E)=0.210 E(BOND)=19.435 E(ANGL)=16.052 | | E(DIHE)=3.794 E(IMPR)=7.538 E(VDW )=22.315 E(ELEC)=57.006 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=1.614 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9080.416 E(kin)=3619.701 temperature=251.417 | | Etotal =-12700.117 grad(E)=24.837 E(BOND)=1394.876 E(ANGL)=1046.309 | | E(DIHE)=2251.763 E(IMPR)=253.881 E(VDW )=824.886 E(ELEC)=-18513.273 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=31.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.292 E(kin)=32.588 temperature=2.264 | | Etotal =144.497 grad(E)=0.348 E(BOND)=25.958 E(ANGL)=31.811 | | E(DIHE)=10.338 E(IMPR)=16.091 E(VDW )=51.685 E(ELEC)=128.185 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=4.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.01323 -0.01037 0.01097 ang. mom. [amu A/ps] : -42647.85695 6793.32754-151883.18706 kin. ener. [Kcal/mol] : 0.11632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-9443.582 E(kin)=3260.361 temperature=226.458 | | Etotal =-12703.943 grad(E)=25.743 E(BOND)=1367.713 E(ANGL)=1068.610 | | E(DIHE)=2248.456 E(IMPR)=325.346 E(VDW )=874.959 E(ELEC)=-18635.779 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=35.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9965.704 E(kin)=3258.312 temperature=226.316 | | Etotal =-13224.016 grad(E)=24.332 E(BOND)=1315.422 E(ANGL)=969.209 | | E(DIHE)=2235.300 E(IMPR)=231.257 E(VDW )=841.635 E(ELEC)=-18856.903 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=31.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9757.499 E(kin)=3302.711 temperature=229.400 | | Etotal =-13060.211 grad(E)=24.515 E(BOND)=1331.351 E(ANGL)=990.699 | | E(DIHE)=2241.616 E(IMPR)=249.680 E(VDW )=854.841 E(ELEC)=-18767.667 | | E(HARM)=0.000 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=31.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.560 E(kin)=31.358 temperature=2.178 | | Etotal =128.002 grad(E)=0.316 E(BOND)=29.867 E(ANGL)=29.293 | | E(DIHE)=4.644 E(IMPR)=15.644 E(VDW )=12.042 E(ELEC)=76.392 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10048.163 E(kin)=3237.877 temperature=224.896 | | Etotal =-13286.040 grad(E)=24.294 E(BOND)=1316.884 E(ANGL)=947.832 | | E(DIHE)=2250.792 E(IMPR)=228.821 E(VDW )=901.359 E(ELEC)=-18978.812 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=33.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10040.136 E(kin)=3249.380 temperature=225.695 | | Etotal =-13289.517 grad(E)=24.053 E(BOND)=1314.444 E(ANGL)=954.555 | | E(DIHE)=2253.273 E(IMPR)=233.552 E(VDW )=899.999 E(ELEC)=-18982.409 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=28.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.552 E(kin)=22.868 temperature=1.588 | | Etotal =23.931 grad(E)=0.186 E(BOND)=28.472 E(ANGL)=20.393 | | E(DIHE)=5.563 E(IMPR)=10.209 E(VDW )=13.131 E(ELEC)=35.835 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=3.376 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9898.818 E(kin)=3276.046 temperature=227.547 | | Etotal =-13174.864 grad(E)=24.284 E(BOND)=1322.897 E(ANGL)=972.627 | | E(DIHE)=2247.445 E(IMPR)=241.616 E(VDW )=877.420 E(ELEC)=-18875.038 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=30.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.504 E(kin)=38.265 temperature=2.658 | | Etotal =147.051 grad(E)=0.347 E(BOND)=30.378 E(ANGL)=31.042 | | E(DIHE)=7.761 E(IMPR)=15.476 E(VDW )=25.856 E(ELEC)=122.835 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=4.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10091.643 E(kin)=3243.343 temperature=225.276 | | Etotal =-13334.986 grad(E)=24.056 E(BOND)=1298.526 E(ANGL)=935.700 | | E(DIHE)=2250.197 E(IMPR)=249.624 E(VDW )=914.718 E(ELEC)=-19020.212 | | E(HARM)=0.000 E(CDIH)=10.126 E(NCS )=0.000 E(NOE )=26.334 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10086.766 E(kin)=3244.271 temperature=225.340 | | Etotal =-13331.038 grad(E)=23.928 E(BOND)=1305.047 E(ANGL)=947.042 | | E(DIHE)=2254.643 E(IMPR)=239.205 E(VDW )=939.423 E(ELEC)=-19054.209 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=26.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.814 E(kin)=23.330 temperature=1.620 | | Etotal =30.158 grad(E)=0.226 E(BOND)=23.748 E(ANGL)=25.311 | | E(DIHE)=6.353 E(IMPR)=8.302 E(VDW )=25.911 E(ELEC)=45.398 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=3.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9961.467 E(kin)=3265.454 temperature=226.812 | | Etotal =-13226.922 grad(E)=24.165 E(BOND)=1316.947 E(ANGL)=964.099 | | E(DIHE)=2249.844 E(IMPR)=240.812 E(VDW )=898.088 E(ELEC)=-18934.762 | | E(HARM)=0.000 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=28.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.423 E(kin)=37.174 temperature=2.582 | | Etotal =141.912 grad(E)=0.354 E(BOND)=29.564 E(ANGL)=31.645 | | E(DIHE)=8.070 E(IMPR)=13.563 E(VDW )=39.035 E(ELEC)=133.715 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=4.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10165.666 E(kin)=3265.277 temperature=226.799 | | Etotal =-13430.943 grad(E)=23.473 E(BOND)=1282.309 E(ANGL)=969.614 | | E(DIHE)=2230.590 E(IMPR)=237.595 E(VDW )=958.575 E(ELEC)=-19149.126 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=34.692 | | 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)=-10137.433 E(kin)=3248.359 temperature=225.624 | | Etotal =-13385.792 grad(E)=23.852 E(BOND)=1302.359 E(ANGL)=955.232 | | E(DIHE)=2243.208 E(IMPR)=233.093 E(VDW )=929.055 E(ELEC)=-19085.215 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=28.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.041 E(kin)=19.371 temperature=1.345 | | Etotal =27.984 grad(E)=0.226 E(BOND)=20.176 E(ANGL)=17.726 | | E(DIHE)=6.255 E(IMPR)=7.808 E(VDW )=50.530 E(ELEC)=72.669 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=2.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10005.459 E(kin)=3261.180 temperature=226.515 | | Etotal =-13266.639 grad(E)=24.087 E(BOND)=1313.300 E(ANGL)=961.882 | | E(DIHE)=2248.185 E(IMPR)=238.882 E(VDW )=905.830 E(ELEC)=-18972.375 | | E(HARM)=0.000 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=28.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.533 E(kin)=34.424 temperature=2.391 | | Etotal =141.537 grad(E)=0.354 E(BOND)=28.234 E(ANGL)=29.058 | | E(DIHE)=8.178 E(IMPR)=12.821 E(VDW )=44.283 E(ELEC)=137.747 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=4.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.01451 -0.00970 0.01733 ang. mom. [amu A/ps] : 70357.24968 3265.49697 -36313.19207 kin. ener. [Kcal/mol] : 0.17460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-10541.014 E(kin)=2857.606 temperature=198.483 | | Etotal =-13398.620 grad(E)=23.632 E(BOND)=1261.217 E(ANGL)=1005.708 | | E(DIHE)=2230.590 E(IMPR)=254.915 E(VDW )=958.575 E(ELEC)=-19149.126 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=34.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10848.443 E(kin)=2879.459 temperature=200.001 | | Etotal =-13727.902 grad(E)=22.954 E(BOND)=1224.031 E(ANGL)=858.107 | | E(DIHE)=2241.227 E(IMPR)=224.712 E(VDW )=1009.857 E(ELEC)=-19324.885 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=30.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10725.648 E(kin)=2917.542 temperature=202.646 | | Etotal =-13643.189 grad(E)=22.915 E(BOND)=1244.788 E(ANGL)=893.312 | | E(DIHE)=2240.192 E(IMPR)=223.039 E(VDW )=973.184 E(ELEC)=-19253.680 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=28.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.337 E(kin)=24.885 temperature=1.728 | | Etotal =93.486 grad(E)=0.290 E(BOND)=22.962 E(ANGL)=28.024 | | E(DIHE)=4.257 E(IMPR)=14.157 E(VDW )=17.463 E(ELEC)=57.379 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=3.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10922.369 E(kin)=2871.024 temperature=199.415 | | Etotal =-13793.392 grad(E)=22.544 E(BOND)=1204.908 E(ANGL)=869.439 | | E(DIHE)=2229.046 E(IMPR)=218.831 E(VDW )=956.889 E(ELEC)=-19311.945 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=32.257 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10902.332 E(kin)=2887.854 temperature=200.584 | | Etotal =-13790.186 grad(E)=22.552 E(BOND)=1230.612 E(ANGL)=865.174 | | E(DIHE)=2239.934 E(IMPR)=216.398 E(VDW )=987.804 E(ELEC)=-19367.455 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=28.004 | | 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)=23.245 E(kin)=17.496 temperature=1.215 | | Etotal =23.293 grad(E)=0.231 E(BOND)=22.764 E(ANGL)=17.509 | | E(DIHE)=2.907 E(IMPR)=9.924 E(VDW )=15.032 E(ELEC)=29.420 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=2.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10813.990 E(kin)=2902.698 temperature=201.615 | | Etotal =-13716.688 grad(E)=22.733 E(BOND)=1237.700 E(ANGL)=879.243 | | E(DIHE)=2240.063 E(IMPR)=219.718 E(VDW )=980.494 E(ELEC)=-19310.568 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=28.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.265 E(kin)=26.134 temperature=1.815 | | Etotal =100.215 grad(E)=0.319 E(BOND)=23.936 E(ANGL)=27.275 | | E(DIHE)=3.647 E(IMPR)=12.668 E(VDW )=17.858 E(ELEC)=72.905 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=2.809 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10954.531 E(kin)=2905.400 temperature=201.803 | | Etotal =-13859.931 grad(E)=22.236 E(BOND)=1192.765 E(ANGL)=860.404 | | E(DIHE)=2240.422 E(IMPR)=202.529 E(VDW )=933.395 E(ELEC)=-19318.800 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=22.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10937.044 E(kin)=2883.870 temperature=200.308 | | Etotal =-13820.914 grad(E)=22.476 E(BOND)=1227.209 E(ANGL)=858.593 | | E(DIHE)=2241.736 E(IMPR)=213.973 E(VDW )=924.868 E(ELEC)=-19325.168 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=29.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.910 E(kin)=17.218 temperature=1.196 | | Etotal =24.579 grad(E)=0.262 E(BOND)=26.809 E(ANGL)=16.470 | | E(DIHE)=7.241 E(IMPR)=8.900 E(VDW )=22.791 E(ELEC)=24.028 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10855.008 E(kin)=2896.422 temperature=201.180 | | Etotal =-13751.430 grad(E)=22.648 E(BOND)=1234.203 E(ANGL)=872.360 | | E(DIHE)=2240.621 E(IMPR)=217.803 E(VDW )=961.952 E(ELEC)=-19315.434 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=28.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.678 E(kin)=25.158 temperature=1.747 | | Etotal =96.492 grad(E)=0.325 E(BOND)=25.416 E(ANGL)=26.098 | | E(DIHE)=5.193 E(IMPR)=11.863 E(VDW )=32.762 E(ELEC)=61.508 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=2.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10988.896 E(kin)=2902.280 temperature=201.586 | | Etotal =-13891.176 grad(E)=22.223 E(BOND)=1199.879 E(ANGL)=859.894 | | E(DIHE)=2230.444 E(IMPR)=211.942 E(VDW )=1018.740 E(ELEC)=-19462.432 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=40.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10984.126 E(kin)=2883.722 temperature=200.297 | | Etotal =-13867.847 grad(E)=22.382 E(BOND)=1219.669 E(ANGL)=861.015 | | E(DIHE)=2241.966 E(IMPR)=217.064 E(VDW )=991.536 E(ELEC)=-19434.511 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=27.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.910 E(kin)=17.600 temperature=1.222 | | Etotal =18.531 grad(E)=0.213 E(BOND)=23.394 E(ANGL)=15.737 | | E(DIHE)=6.258 E(IMPR)=7.403 E(VDW )=22.573 E(ELEC)=38.754 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10887.287 E(kin)=2893.247 temperature=200.959 | | Etotal =-13780.534 grad(E)=22.581 E(BOND)=1230.569 E(ANGL)=869.524 | | E(DIHE)=2240.957 E(IMPR)=217.618 E(VDW )=969.348 E(ELEC)=-19345.204 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=28.413 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.872 E(kin)=24.133 temperature=1.676 | | Etotal =98.031 grad(E)=0.322 E(BOND)=25.708 E(ANGL)=24.431 | | E(DIHE)=5.510 E(IMPR)=10.925 E(VDW )=33.113 E(ELEC)=76.626 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=3.543 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.02065 0.00625 -0.01077 ang. mom. [amu A/ps] :-120129.44365 160436.84208 11294.65916 kin. ener. [Kcal/mol] : 0.16783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-11385.226 E(kin)=2484.440 temperature=172.564 | | Etotal =-13869.667 grad(E)=22.296 E(BOND)=1181.863 E(ANGL)=893.472 | | E(DIHE)=2230.444 E(IMPR)=217.889 E(VDW )=1018.740 E(ELEC)=-19462.432 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=40.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11719.065 E(kin)=2547.671 temperature=176.956 | | Etotal =-14266.736 grad(E)=20.775 E(BOND)=1118.608 E(ANGL)=781.561 | | E(DIHE)=2226.495 E(IMPR)=188.894 E(VDW )=1030.763 E(ELEC)=-19649.978 | | E(HARM)=0.000 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=27.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11586.201 E(kin)=2560.929 temperature=177.877 | | Etotal =-14147.131 grad(E)=21.357 E(BOND)=1168.248 E(ANGL)=793.438 | | E(DIHE)=2230.912 E(IMPR)=201.123 E(VDW )=1043.854 E(ELEC)=-19621.281 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=29.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.900 E(kin)=28.550 temperature=1.983 | | Etotal =97.351 grad(E)=0.328 E(BOND)=25.415 E(ANGL)=25.435 | | E(DIHE)=4.565 E(IMPR)=9.899 E(VDW )=34.698 E(ELEC)=85.139 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=3.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11783.173 E(kin)=2487.353 temperature=172.766 | | Etotal =-14270.526 grad(E)=21.023 E(BOND)=1148.158 E(ANGL)=772.405 | | E(DIHE)=2230.340 E(IMPR)=193.933 E(VDW )=1066.097 E(ELEC)=-19723.930 | | E(HARM)=0.000 E(CDIH)=8.233 E(NCS )=0.000 E(NOE )=34.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11749.114 E(kin)=2526.311 temperature=175.472 | | Etotal =-14275.425 grad(E)=20.985 E(BOND)=1150.491 E(ANGL)=769.094 | | E(DIHE)=2234.166 E(IMPR)=196.561 E(VDW )=1033.757 E(ELEC)=-19695.537 | | E(HARM)=0.000 E(CDIH)=7.738 E(NCS )=0.000 E(NOE )=28.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.688 E(kin)=17.541 temperature=1.218 | | Etotal =31.092 grad(E)=0.175 E(BOND)=19.465 E(ANGL)=10.854 | | E(DIHE)=4.497 E(IMPR)=5.002 E(VDW )=11.083 E(ELEC)=27.935 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=2.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11667.658 E(kin)=2543.620 temperature=176.675 | | Etotal =-14211.278 grad(E)=21.171 E(BOND)=1159.369 E(ANGL)=781.266 | | E(DIHE)=2232.539 E(IMPR)=198.842 E(VDW )=1038.806 E(ELEC)=-19658.409 | | E(HARM)=0.000 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=28.834 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.150 E(kin)=29.343 temperature=2.038 | | Etotal =96.627 grad(E)=0.322 E(BOND)=24.315 E(ANGL)=23.034 | | E(DIHE)=4.815 E(IMPR)=8.167 E(VDW )=26.246 E(ELEC)=73.437 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11820.035 E(kin)=2495.963 temperature=173.364 | | Etotal =-14315.998 grad(E)=21.062 E(BOND)=1144.750 E(ANGL)=732.622 | | E(DIHE)=2241.536 E(IMPR)=203.151 E(VDW )=1045.450 E(ELEC)=-19718.877 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=27.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11799.242 E(kin)=2524.336 temperature=175.335 | | Etotal =-14323.578 grad(E)=20.890 E(BOND)=1146.069 E(ANGL)=755.940 | | E(DIHE)=2237.317 E(IMPR)=190.796 E(VDW )=1064.431 E(ELEC)=-19754.289 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=28.171 | | 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)=22.419 E(kin)=16.082 temperature=1.117 | | Etotal =26.207 grad(E)=0.168 E(BOND)=18.610 E(ANGL)=13.735 | | E(DIHE)=3.740 E(IMPR)=8.404 E(VDW )=31.411 E(ELEC)=28.922 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=3.425 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11711.519 E(kin)=2537.192 temperature=176.228 | | Etotal =-14248.711 grad(E)=21.077 E(BOND)=1154.936 E(ANGL)=772.824 | | E(DIHE)=2234.132 E(IMPR)=196.160 E(VDW )=1047.347 E(ELEC)=-19690.369 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=28.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.703 E(kin)=27.255 temperature=1.893 | | Etotal =96.208 grad(E)=0.310 E(BOND)=23.429 E(ANGL)=23.645 | | E(DIHE)=5.019 E(IMPR)=9.077 E(VDW )=30.562 E(ELEC)=76.923 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.968 | | 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 627401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11827.298 E(kin)=2538.505 temperature=176.319 | | Etotal =-14365.803 grad(E)=20.920 E(BOND)=1155.782 E(ANGL)=765.716 | | E(DIHE)=2241.502 E(IMPR)=201.794 E(VDW )=1085.169 E(ELEC)=-19854.180 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=32.281 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11822.103 E(kin)=2521.572 temperature=175.143 | | Etotal =-14343.676 grad(E)=20.868 E(BOND)=1145.096 E(ANGL)=766.704 | | E(DIHE)=2239.878 E(IMPR)=198.075 E(VDW )=1077.807 E(ELEC)=-19804.378 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=26.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.294 E(kin)=15.617 temperature=1.085 | | Etotal =17.167 grad(E)=0.165 E(BOND)=16.233 E(ANGL)=14.437 | | E(DIHE)=3.119 E(IMPR)=6.336 E(VDW )=13.874 E(ELEC)=26.943 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=2.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11739.165 E(kin)=2533.287 temperature=175.957 | | Etotal =-14272.452 grad(E)=21.025 E(BOND)=1152.476 E(ANGL)=771.294 | | E(DIHE)=2235.568 E(IMPR)=196.639 E(VDW )=1054.962 E(ELEC)=-19718.871 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=28.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.816 E(kin)=25.765 temperature=1.790 | | Etotal =93.309 grad(E)=0.295 E(BOND)=22.264 E(ANGL)=21.874 | | E(DIHE)=5.246 E(IMPR)=8.516 E(VDW )=30.374 E(ELEC)=84.003 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.02638 -0.00426 0.03623 ang. mom. [amu A/ps] :-187334.62134 -81751.05401 50895.67961 kin. ener. [Kcal/mol] : 0.58485 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-12161.390 E(kin)=2177.231 temperature=151.226 | | Etotal =-14338.621 grad(E)=21.052 E(BOND)=1146.503 E(ANGL)=795.419 | | E(DIHE)=2241.502 E(IMPR)=208.552 E(VDW )=1085.169 E(ELEC)=-19854.180 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=32.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12539.655 E(kin)=2199.583 temperature=152.779 | | Etotal =-14739.238 grad(E)=19.694 E(BOND)=1051.173 E(ANGL)=658.360 | | E(DIHE)=2244.310 E(IMPR)=194.686 E(VDW )=1113.095 E(ELEC)=-20036.212 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=27.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12393.736 E(kin)=2206.059 temperature=153.228 | | Etotal =-14599.796 grad(E)=20.120 E(BOND)=1089.382 E(ANGL)=710.720 | | E(DIHE)=2243.316 E(IMPR)=183.333 E(VDW )=1117.637 E(ELEC)=-19977.489 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=26.640 | | 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)=112.356 E(kin)=26.669 temperature=1.852 | | Etotal =95.957 grad(E)=0.355 E(BOND)=25.933 E(ANGL)=26.683 | | E(DIHE)=3.539 E(IMPR)=9.086 E(VDW )=15.683 E(ELEC)=61.968 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=2.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12642.670 E(kin)=2149.738 temperature=149.316 | | Etotal =-14792.408 grad(E)=19.730 E(BOND)=1059.428 E(ANGL)=683.510 | | E(DIHE)=2229.981 E(IMPR)=186.616 E(VDW )=1192.077 E(ELEC)=-20181.049 | | E(HARM)=0.000 E(CDIH)=9.469 E(NCS )=0.000 E(NOE )=27.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12595.912 E(kin)=2171.379 temperature=150.820 | | Etotal =-14767.292 grad(E)=19.674 E(BOND)=1067.459 E(ANGL)=684.404 | | E(DIHE)=2237.189 E(IMPR)=181.900 E(VDW )=1136.079 E(ELEC)=-20109.095 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=26.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.820 E(kin)=13.862 temperature=0.963 | | Etotal =29.823 grad(E)=0.171 E(BOND)=19.187 E(ANGL)=10.842 | | E(DIHE)=5.562 E(IMPR)=6.399 E(VDW )=18.606 E(ELEC)=43.057 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12494.824 E(kin)=2188.719 temperature=152.024 | | Etotal =-14683.544 grad(E)=19.897 E(BOND)=1078.421 E(ANGL)=697.562 | | E(DIHE)=2240.252 E(IMPR)=182.616 E(VDW )=1126.858 E(ELEC)=-20043.292 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=26.387 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.068 E(kin)=27.429 temperature=1.905 | | Etotal =109.829 grad(E)=0.357 E(BOND)=25.307 E(ANGL)=24.247 | | E(DIHE)=5.578 E(IMPR)=7.891 E(VDW )=19.522 E(ELEC)=84.717 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=3.043 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12687.722 E(kin)=2164.464 temperature=150.339 | | Etotal =-14852.187 grad(E)=19.418 E(BOND)=1051.341 E(ANGL)=686.481 | | E(DIHE)=2234.885 E(IMPR)=178.344 E(VDW )=1252.764 E(ELEC)=-20296.071 | | E(HARM)=0.000 E(CDIH)=12.011 E(NCS )=0.000 E(NOE )=28.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12670.903 E(kin)=2165.049 temperature=150.380 | | Etotal =-14835.953 grad(E)=19.547 E(BOND)=1068.970 E(ANGL)=685.023 | | E(DIHE)=2237.178 E(IMPR)=178.442 E(VDW )=1222.558 E(ELEC)=-20264.812 | | E(HARM)=0.000 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=27.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.621 E(kin)=10.604 temperature=0.737 | | Etotal =16.712 grad(E)=0.154 E(BOND)=14.589 E(ANGL)=10.043 | | E(DIHE)=3.788 E(IMPR)=8.605 E(VDW )=30.347 E(ELEC)=44.372 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=1.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12553.517 E(kin)=2180.829 temperature=151.476 | | Etotal =-14734.347 grad(E)=19.781 E(BOND)=1075.271 E(ANGL)=693.382 | | E(DIHE)=2239.227 E(IMPR)=181.225 E(VDW )=1158.758 E(ELEC)=-20117.132 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=26.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.091 E(kin)=25.760 temperature=1.789 | | Etotal =115.311 grad(E)=0.347 E(BOND)=22.755 E(ANGL)=21.459 | | E(DIHE)=5.256 E(IMPR)=8.370 E(VDW )=50.954 E(ELEC)=127.850 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=2.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12693.174 E(kin)=2156.090 temperature=149.758 | | Etotal =-14849.264 grad(E)=19.386 E(BOND)=1073.421 E(ANGL)=701.301 | | E(DIHE)=2239.662 E(IMPR)=172.722 E(VDW )=1217.363 E(ELEC)=-20295.121 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=35.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12673.664 E(kin)=2160.187 temperature=150.042 | | Etotal =-14833.851 grad(E)=19.527 E(BOND)=1072.007 E(ANGL)=698.153 | | E(DIHE)=2236.066 E(IMPR)=174.463 E(VDW )=1253.330 E(ELEC)=-20305.217 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=30.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.896 E(kin)=16.601 temperature=1.153 | | Etotal =19.845 grad(E)=0.139 E(BOND)=16.002 E(ANGL)=12.551 | | E(DIHE)=2.752 E(IMPR)=5.690 E(VDW )=13.226 E(ELEC)=21.074 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12583.554 E(kin)=2175.669 temperature=151.118 | | Etotal =-14759.223 grad(E)=19.717 E(BOND)=1074.455 E(ANGL)=694.575 | | E(DIHE)=2238.437 E(IMPR)=179.534 E(VDW )=1182.401 E(ELEC)=-20164.153 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=27.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.200 E(kin)=25.426 temperature=1.766 | | Etotal =109.212 grad(E)=0.327 E(BOND)=21.315 E(ANGL)=19.724 | | E(DIHE)=4.948 E(IMPR)=8.319 E(VDW )=60.563 E(ELEC)=137.853 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=3.288 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.01513 0.01028 -0.00558 ang. mom. [amu A/ps] : 63370.35342-106624.30032 52093.36485 kin. ener. [Kcal/mol] : 0.10552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-12994.084 E(kin)=1822.839 temperature=126.611 | | Etotal =-14816.923 grad(E)=19.588 E(BOND)=1073.421 E(ANGL)=729.826 | | E(DIHE)=2239.662 E(IMPR)=176.539 E(VDW )=1217.363 E(ELEC)=-20295.121 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=35.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13407.584 E(kin)=1812.855 temperature=125.917 | | Etotal =-15220.438 grad(E)=18.154 E(BOND)=990.487 E(ANGL)=621.196 | | E(DIHE)=2233.546 E(IMPR)=166.720 E(VDW )=1208.815 E(ELEC)=-20473.931 | | E(HARM)=0.000 E(CDIH)=7.851 E(NCS )=0.000 E(NOE )=24.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13249.409 E(kin)=1849.690 temperature=128.476 | | Etotal =-15099.099 grad(E)=18.498 E(BOND)=1014.873 E(ANGL)=646.924 | | E(DIHE)=2233.436 E(IMPR)=168.802 E(VDW )=1212.830 E(ELEC)=-20411.985 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=29.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.511 E(kin)=26.541 temperature=1.843 | | Etotal =101.109 grad(E)=0.306 E(BOND)=22.930 E(ANGL)=29.892 | | E(DIHE)=4.153 E(IMPR)=5.609 E(VDW )=12.635 E(ELEC)=47.203 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13446.768 E(kin)=1812.497 temperature=125.892 | | Etotal =-15259.265 grad(E)=17.900 E(BOND)=953.810 E(ANGL)=616.746 | | E(DIHE)=2237.789 E(IMPR)=164.997 E(VDW )=1282.620 E(ELEC)=-20549.614 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=27.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13435.493 E(kin)=1804.308 temperature=125.324 | | Etotal =-15239.801 grad(E)=18.029 E(BOND)=989.745 E(ANGL)=621.711 | | E(DIHE)=2236.070 E(IMPR)=161.569 E(VDW )=1255.582 E(ELEC)=-20539.778 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=27.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.381 E(kin)=11.618 temperature=0.807 | | Etotal =12.081 grad(E)=0.122 E(BOND)=17.183 E(ANGL)=9.228 | | E(DIHE)=2.677 E(IMPR)=5.878 E(VDW )=19.274 E(ELEC)=25.717 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=1.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13342.451 E(kin)=1826.999 temperature=126.900 | | Etotal =-15169.450 grad(E)=18.264 E(BOND)=1002.309 E(ANGL)=634.317 | | E(DIHE)=2234.753 E(IMPR)=165.186 E(VDW )=1234.206 E(ELEC)=-20475.881 | | E(HARM)=0.000 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=28.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.820 E(kin)=30.571 temperature=2.123 | | Etotal =100.666 grad(E)=0.330 E(BOND)=23.841 E(ANGL)=25.461 | | E(DIHE)=3.734 E(IMPR)=6.789 E(VDW )=26.879 E(ELEC)=74.347 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=2.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13486.749 E(kin)=1808.309 temperature=125.601 | | Etotal =-15295.059 grad(E)=17.886 E(BOND)=964.240 E(ANGL)=585.677 | | E(DIHE)=2237.089 E(IMPR)=164.331 E(VDW )=1284.999 E(ELEC)=-20570.552 | | E(HARM)=0.000 E(CDIH)=7.419 E(NCS )=0.000 E(NOE )=31.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13479.780 E(kin)=1804.461 temperature=125.334 | | Etotal =-15284.241 grad(E)=17.916 E(BOND)=989.307 E(ANGL)=602.879 | | E(DIHE)=2237.806 E(IMPR)=162.982 E(VDW )=1304.975 E(ELEC)=-20616.855 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=27.951 | | 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)=16.301 E(kin)=12.905 temperature=0.896 | | Etotal =17.087 grad(E)=0.159 E(BOND)=19.390 E(ANGL)=9.462 | | E(DIHE)=2.174 E(IMPR)=4.983 E(VDW )=15.895 E(ELEC)=31.786 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13388.227 E(kin)=1819.487 temperature=126.378 | | Etotal =-15207.714 grad(E)=18.148 E(BOND)=997.975 E(ANGL)=623.838 | | E(DIHE)=2235.771 E(IMPR)=164.451 E(VDW )=1257.796 E(ELEC)=-20522.873 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=28.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.482 E(kin)=28.133 temperature=1.954 | | Etotal =98.901 grad(E)=0.329 E(BOND)=23.277 E(ANGL)=26.109 | | E(DIHE)=3.597 E(IMPR)=6.331 E(VDW )=40.973 E(ELEC)=91.859 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=2.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13494.288 E(kin)=1784.284 temperature=123.933 | | Etotal =-15278.573 grad(E)=17.952 E(BOND)=985.571 E(ANGL)=606.956 | | E(DIHE)=2230.305 E(IMPR)=164.563 E(VDW )=1288.158 E(ELEC)=-20585.152 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=26.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13499.105 E(kin)=1800.108 temperature=125.032 | | Etotal =-15299.213 grad(E)=17.880 E(BOND)=978.863 E(ANGL)=599.492 | | E(DIHE)=2234.414 E(IMPR)=156.167 E(VDW )=1243.047 E(ELEC)=-20545.240 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=28.400 | | 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)=8.092 E(kin)=11.011 temperature=0.765 | | Etotal =12.791 grad(E)=0.137 E(BOND)=16.749 E(ANGL)=10.450 | | E(DIHE)=3.153 E(IMPR)=5.779 E(VDW )=20.696 E(ELEC)=19.638 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=2.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13415.947 E(kin)=1814.642 temperature=126.041 | | Etotal =-15230.589 grad(E)=18.081 E(BOND)=993.197 E(ANGL)=617.752 | | E(DIHE)=2235.432 E(IMPR)=162.380 E(VDW )=1254.108 E(ELEC)=-20528.464 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=28.206 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.502 E(kin)=26.350 temperature=1.830 | | Etotal =94.587 grad(E)=0.315 E(BOND)=23.345 E(ANGL)=25.489 | | E(DIHE)=3.541 E(IMPR)=7.161 E(VDW )=37.510 E(ELEC)=80.739 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.01013 -0.02049 0.00312 ang. mom. [amu A/ps] : 79588.00552 13350.10636 1827.66559 kin. ener. [Kcal/mol] : 0.15354 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-13820.839 E(kin)=1435.463 temperature=99.704 | | Etotal =-15256.302 grad(E)=18.094 E(BOND)=985.571 E(ANGL)=629.226 | | E(DIHE)=2230.305 E(IMPR)=164.563 E(VDW )=1288.158 E(ELEC)=-20585.152 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=26.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14222.385 E(kin)=1450.707 temperature=100.763 | | Etotal =-15673.092 grad(E)=16.436 E(BOND)=915.576 E(ANGL)=521.708 | | E(DIHE)=2228.588 E(IMPR)=147.969 E(VDW )=1305.777 E(ELEC)=-20831.305 | | E(HARM)=0.000 E(CDIH)=8.956 E(NCS )=0.000 E(NOE )=29.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14065.140 E(kin)=1488.853 temperature=103.413 | | Etotal =-15553.992 grad(E)=16.718 E(BOND)=922.360 E(ANGL)=551.505 | | E(DIHE)=2227.525 E(IMPR)=146.337 E(VDW )=1265.140 E(ELEC)=-20700.927 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=28.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.764 E(kin)=26.453 temperature=1.837 | | Etotal =106.478 grad(E)=0.387 E(BOND)=16.843 E(ANGL)=21.615 | | E(DIHE)=3.984 E(IMPR)=6.745 E(VDW )=18.968 E(ELEC)=67.552 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=1.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14281.719 E(kin)=1456.447 temperature=101.162 | | Etotal =-15738.166 grad(E)=15.820 E(BOND)=911.868 E(ANGL)=521.523 | | E(DIHE)=2228.977 E(IMPR)=133.557 E(VDW )=1355.357 E(ELEC)=-20920.988 | | E(HARM)=0.000 E(CDIH)=7.487 E(NCS )=0.000 E(NOE )=24.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14253.850 E(kin)=1446.546 temperature=100.474 | | Etotal =-15700.396 grad(E)=16.207 E(BOND)=905.672 E(ANGL)=524.062 | | E(DIHE)=2234.885 E(IMPR)=138.944 E(VDW )=1329.360 E(ELEC)=-20865.724 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=26.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.721 E(kin)=13.265 temperature=0.921 | | Etotal =21.211 grad(E)=0.221 E(BOND)=12.592 E(ANGL)=9.450 | | E(DIHE)=2.616 E(IMPR)=4.510 E(VDW )=9.198 E(ELEC)=21.701 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=1.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14159.495 E(kin)=1467.699 temperature=101.943 | | Etotal =-15627.194 grad(E)=16.462 E(BOND)=914.016 E(ANGL)=537.783 | | E(DIHE)=2231.205 E(IMPR)=142.640 E(VDW )=1297.250 E(ELEC)=-20783.325 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=27.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.234 E(kin)=29.754 temperature=2.067 | | Etotal =106.077 grad(E)=0.406 E(BOND)=17.052 E(ANGL)=21.599 | | E(DIHE)=4.990 E(IMPR)=6.825 E(VDW )=35.401 E(ELEC)=96.471 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=1.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14306.188 E(kin)=1462.671 temperature=101.594 | | Etotal =-15768.859 grad(E)=15.883 E(BOND)=900.891 E(ANGL)=523.253 | | E(DIHE)=2226.748 E(IMPR)=127.447 E(VDW )=1352.771 E(ELEC)=-20934.287 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=27.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14294.149 E(kin)=1443.073 temperature=100.233 | | Etotal =-15737.222 grad(E)=16.110 E(BOND)=906.558 E(ANGL)=527.851 | | E(DIHE)=2232.051 E(IMPR)=133.719 E(VDW )=1366.296 E(ELEC)=-20936.046 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=26.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.779 E(kin)=9.656 temperature=0.671 | | Etotal =11.801 grad(E)=0.190 E(BOND)=11.079 E(ANGL)=8.408 | | E(DIHE)=2.716 E(IMPR)=4.959 E(VDW )=12.307 E(ELEC)=10.894 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=1.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14204.380 E(kin)=1459.491 temperature=101.373 | | Etotal =-15663.870 grad(E)=16.345 E(BOND)=911.530 E(ANGL)=534.473 | | E(DIHE)=2231.487 E(IMPR)=139.667 E(VDW )=1320.266 E(ELEC)=-20834.232 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.186 E(kin)=27.496 temperature=1.910 | | Etotal =101.184 grad(E)=0.387 E(BOND)=15.720 E(ANGL)=18.881 | | E(DIHE)=4.384 E(IMPR)=7.546 E(VDW )=44.107 E(ELEC)=106.897 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=1.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14307.134 E(kin)=1431.632 temperature=99.438 | | Etotal =-15738.766 grad(E)=16.153 E(BOND)=910.446 E(ANGL)=529.276 | | E(DIHE)=2231.825 E(IMPR)=132.636 E(VDW )=1343.820 E(ELEC)=-20922.023 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=29.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14311.149 E(kin)=1439.200 temperature=99.964 | | Etotal =-15750.348 grad(E)=16.059 E(BOND)=900.791 E(ANGL)=520.919 | | E(DIHE)=2230.196 E(IMPR)=136.411 E(VDW )=1347.755 E(ELEC)=-20918.300 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=26.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.929 E(kin)=9.164 temperature=0.637 | | Etotal =9.649 grad(E)=0.162 E(BOND)=10.001 E(ANGL)=9.463 | | E(DIHE)=3.402 E(IMPR)=5.900 E(VDW )=6.314 E(ELEC)=8.795 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=1.683 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14231.072 E(kin)=1454.418 temperature=101.021 | | Etotal =-15685.490 grad(E)=16.273 E(BOND)=908.845 E(ANGL)=531.084 | | E(DIHE)=2231.164 E(IMPR)=138.853 E(VDW )=1327.138 E(ELEC)=-20855.249 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=26.887 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.278 E(kin)=25.792 temperature=1.791 | | Etotal =95.416 grad(E)=0.366 E(BOND)=15.230 E(ANGL)=18.006 | | E(DIHE)=4.198 E(IMPR)=7.307 E(VDW )=40.134 E(ELEC)=99.573 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=1.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.01992 0.00814 -0.01224 ang. mom. [amu A/ps] : -75822.51212 64112.37466 -2001.92941 kin. ener. [Kcal/mol] : 0.17690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-14682.843 E(kin)=1055.923 temperature=73.342 | | Etotal =-15738.766 grad(E)=16.153 E(BOND)=910.446 E(ANGL)=529.276 | | E(DIHE)=2231.825 E(IMPR)=132.636 E(VDW )=1343.820 E(ELEC)=-20922.023 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=29.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15043.937 E(kin)=1099.997 temperature=76.404 | | Etotal =-16143.934 grad(E)=13.967 E(BOND)=835.449 E(ANGL)=452.946 | | E(DIHE)=2221.159 E(IMPR)=118.972 E(VDW )=1359.860 E(ELEC)=-21165.820 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=28.114 | | 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)=-14900.788 E(kin)=1124.260 temperature=78.089 | | Etotal =-16025.048 grad(E)=14.386 E(BOND)=838.403 E(ANGL)=465.616 | | E(DIHE)=2228.218 E(IMPR)=123.708 E(VDW )=1334.006 E(ELEC)=-21046.215 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=26.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.678 E(kin)=24.959 temperature=1.734 | | Etotal =97.394 grad(E)=0.476 E(BOND)=19.998 E(ANGL)=16.876 | | E(DIHE)=4.827 E(IMPR)=6.007 E(VDW )=13.186 E(ELEC)=73.504 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15106.701 E(kin)=1081.523 temperature=75.120 | | Etotal =-16188.223 grad(E)=13.533 E(BOND)=826.214 E(ANGL)=447.898 | | E(DIHE)=2225.955 E(IMPR)=116.544 E(VDW )=1318.366 E(ELEC)=-21154.969 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=25.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15079.694 E(kin)=1086.733 temperature=75.482 | | Etotal =-16166.427 grad(E)=13.842 E(BOND)=812.315 E(ANGL)=448.819 | | E(DIHE)=2224.577 E(IMPR)=118.402 E(VDW )=1340.421 E(ELEC)=-21144.327 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=27.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.099 E(kin)=11.805 temperature=0.820 | | Etotal =21.336 grad(E)=0.265 E(BOND)=12.633 E(ANGL)=10.014 | | E(DIHE)=2.247 E(IMPR)=3.727 E(VDW )=13.188 E(ELEC)=12.022 | | E(HARM)=0.000 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=1.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14990.241 E(kin)=1105.497 temperature=76.786 | | Etotal =-16095.738 grad(E)=14.114 E(BOND)=825.359 E(ANGL)=457.218 | | E(DIHE)=2226.398 E(IMPR)=121.055 E(VDW )=1337.214 E(ELEC)=-21095.271 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=26.741 | | 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)=120.084 E(kin)=27.078 temperature=1.881 | | Etotal =99.837 grad(E)=0.471 E(BOND)=21.211 E(ANGL)=16.220 | | E(DIHE)=4.182 E(IMPR)=5.659 E(VDW )=13.572 E(ELEC)=71.973 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=2.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15093.027 E(kin)=1089.424 temperature=75.669 | | Etotal =-16182.451 grad(E)=13.866 E(BOND)=805.287 E(ANGL)=439.881 | | E(DIHE)=2227.396 E(IMPR)=122.174 E(VDW )=1327.182 E(ELEC)=-21133.645 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=23.850 | | 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)=-15095.182 E(kin)=1078.723 temperature=74.926 | | Etotal =-16173.905 grad(E)=13.800 E(BOND)=810.427 E(ANGL)=442.540 | | E(DIHE)=2229.964 E(IMPR)=116.496 E(VDW )=1314.049 E(ELEC)=-21118.862 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=26.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.455 E(kin)=10.496 temperature=0.729 | | Etotal =10.507 grad(E)=0.133 E(BOND)=12.637 E(ANGL)=10.214 | | E(DIHE)=2.784 E(IMPR)=4.076 E(VDW )=11.647 E(ELEC)=20.894 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=1.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15025.221 E(kin)=1096.572 temperature=76.166 | | Etotal =-16121.793 grad(E)=14.010 E(BOND)=820.381 E(ANGL)=452.325 | | E(DIHE)=2227.587 E(IMPR)=119.536 E(VDW )=1329.492 E(ELEC)=-21103.135 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=26.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.866 E(kin)=26.169 temperature=1.818 | | Etotal =89.663 grad(E)=0.420 E(BOND)=20.068 E(ANGL)=16.063 | | E(DIHE)=4.131 E(IMPR)=5.613 E(VDW )=16.949 E(ELEC)=61.013 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=1.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15097.883 E(kin)=1070.535 temperature=74.357 | | Etotal =-16168.417 grad(E)=13.969 E(BOND)=806.637 E(ANGL)=453.036 | | E(DIHE)=2229.698 E(IMPR)=129.957 E(VDW )=1370.250 E(ELEC)=-21185.585 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15101.029 E(kin)=1079.946 temperature=75.011 | | Etotal =-16180.975 grad(E)=13.794 E(BOND)=812.404 E(ANGL)=444.677 | | E(DIHE)=2224.723 E(IMPR)=122.721 E(VDW )=1338.596 E(ELEC)=-21155.188 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=25.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.302 E(kin)=6.539 temperature=0.454 | | Etotal =6.815 grad(E)=0.092 E(BOND)=13.570 E(ANGL)=7.594 | | E(DIHE)=3.502 E(IMPR)=5.565 E(VDW )=19.185 E(ELEC)=31.566 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15044.173 E(kin)=1092.416 temperature=75.877 | | Etotal =-16136.589 grad(E)=13.956 E(BOND)=818.387 E(ANGL)=450.413 | | E(DIHE)=2226.871 E(IMPR)=120.332 E(VDW )=1331.768 E(ELEC)=-21116.148 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=26.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.664 E(kin)=24.003 temperature=1.667 | | Etotal =81.841 grad(E)=0.378 E(BOND)=18.974 E(ANGL)=14.795 | | E(DIHE)=4.172 E(IMPR)=5.768 E(VDW )=17.972 E(ELEC)=59.575 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=1.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : -0.00592 0.00810 -0.00473 ang. mom. [amu A/ps] : -38023.05776 3530.69226 15369.38514 kin. ener. [Kcal/mol] : 0.03550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-15446.632 E(kin)=721.786 temperature=50.134 | | Etotal =-16168.417 grad(E)=13.969 E(BOND)=806.637 E(ANGL)=453.036 | | E(DIHE)=2229.698 E(IMPR)=129.957 E(VDW )=1370.250 E(ELEC)=-21185.585 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15825.257 E(kin)=739.393 temperature=51.357 | | Etotal =-16564.650 grad(E)=11.535 E(BOND)=730.828 E(ANGL)=371.121 | | E(DIHE)=2226.130 E(IMPR)=102.561 E(VDW )=1367.398 E(ELEC)=-21392.536 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=24.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15683.407 E(kin)=766.059 temperature=53.209 | | Etotal =-16449.466 grad(E)=12.045 E(BOND)=746.279 E(ANGL)=390.203 | | E(DIHE)=2229.757 E(IMPR)=106.697 E(VDW )=1344.725 E(ELEC)=-21295.680 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=23.400 | | 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)=115.602 E(kin)=25.596 temperature=1.778 | | Etotal =96.923 grad(E)=0.514 E(BOND)=19.305 E(ANGL)=20.926 | | E(DIHE)=4.347 E(IMPR)=7.237 E(VDW )=15.111 E(ELEC)=52.812 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15879.408 E(kin)=728.881 temperature=50.627 | | Etotal =-16608.289 grad(E)=11.096 E(BOND)=729.341 E(ANGL)=373.732 | | E(DIHE)=2219.552 E(IMPR)=102.870 E(VDW )=1422.679 E(ELEC)=-21483.289 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=21.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15861.351 E(kin)=725.916 temperature=50.421 | | Etotal =-16587.267 grad(E)=11.372 E(BOND)=728.408 E(ANGL)=370.600 | | E(DIHE)=2222.435 E(IMPR)=101.341 E(VDW )=1393.643 E(ELEC)=-21432.584 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=24.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.016 E(kin)=9.769 temperature=0.679 | | Etotal =14.073 grad(E)=0.222 E(BOND)=11.286 E(ANGL)=7.780 | | E(DIHE)=2.767 E(IMPR)=2.270 E(VDW )=12.748 E(ELEC)=24.233 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=1.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15772.379 E(kin)=745.988 temperature=51.815 | | Etotal =-16518.367 grad(E)=11.709 E(BOND)=737.344 E(ANGL)=380.401 | | E(DIHE)=2226.096 E(IMPR)=104.019 E(VDW )=1369.184 E(ELEC)=-21364.132 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=24.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.227 E(kin)=27.896 temperature=1.938 | | Etotal =97.690 grad(E)=0.520 E(BOND)=18.162 E(ANGL)=18.582 | | E(DIHE)=5.165 E(IMPR)=5.995 E(VDW )=28.172 E(ELEC)=79.837 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=1.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15902.710 E(kin)=728.987 temperature=50.634 | | Etotal =-16631.697 grad(E)=11.297 E(BOND)=718.398 E(ANGL)=363.744 | | E(DIHE)=2221.311 E(IMPR)=105.983 E(VDW )=1413.548 E(ELEC)=-21481.584 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=22.997 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15897.850 E(kin)=723.052 temperature=50.222 | | Etotal =-16620.902 grad(E)=11.243 E(BOND)=724.827 E(ANGL)=367.064 | | E(DIHE)=2223.099 E(IMPR)=102.017 E(VDW )=1422.425 E(ELEC)=-21488.961 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=23.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.186 E(kin)=7.576 temperature=0.526 | | Etotal =8.914 grad(E)=0.149 E(BOND)=10.151 E(ANGL)=7.910 | | E(DIHE)=2.224 E(IMPR)=2.506 E(VDW )=4.046 E(ELEC)=12.149 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=1.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15814.203 E(kin)=738.342 temperature=51.284 | | Etotal =-16552.545 grad(E)=11.553 E(BOND)=733.171 E(ANGL)=375.955 | | E(DIHE)=2225.097 E(IMPR)=103.351 E(VDW )=1386.931 E(ELEC)=-21405.742 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=24.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.404 E(kin)=25.589 temperature=1.777 | | Etotal =93.408 grad(E)=0.485 E(BOND)=17.002 E(ANGL)=17.046 | | E(DIHE)=4.630 E(IMPR)=5.190 E(VDW )=34.124 E(ELEC)=88.097 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=1.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15881.132 E(kin)=697.300 temperature=48.433 | | Etotal =-16578.432 grad(E)=11.578 E(BOND)=734.168 E(ANGL)=370.158 | | E(DIHE)=2224.115 E(IMPR)=102.909 E(VDW )=1418.599 E(ELEC)=-21460.986 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=28.157 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15896.591 E(kin)=716.610 temperature=49.774 | | Etotal =-16613.201 grad(E)=11.244 E(BOND)=725.894 E(ANGL)=365.292 | | E(DIHE)=2223.093 E(IMPR)=98.463 E(VDW )=1411.878 E(ELEC)=-21468.065 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=25.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.298 E(kin)=7.626 temperature=0.530 | | Etotal =11.220 grad(E)=0.183 E(BOND)=10.817 E(ANGL)=7.425 | | E(DIHE)=2.090 E(IMPR)=2.994 E(VDW )=7.104 E(ELEC)=11.393 | | E(HARM)=0.000 E(CDIH)=0.376 E(NCS )=0.000 E(NOE )=2.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15834.800 E(kin)=732.909 temperature=50.906 | | Etotal =-16567.709 grad(E)=11.476 E(BOND)=731.352 E(ANGL)=373.290 | | E(DIHE)=2224.596 E(IMPR)=102.129 E(VDW )=1393.168 E(ELEC)=-21421.322 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=24.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.166 E(kin)=24.376 temperature=1.693 | | Etotal =85.236 grad(E)=0.451 E(BOND)=16.000 E(ANGL)=15.907 | | E(DIHE)=4.233 E(IMPR)=5.189 E(VDW )=31.665 E(ELEC)=81.127 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=1.821 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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 4830 SELRPN: 849 atoms have been selected out of 4830 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 4830 SELRPN: 849 atoms have been selected out of 4830 SELRPN: 849 atoms have been selected out of 4830 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 SELRPN: 4830 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 SELRPN: 5 atoms have been selected out of 4830 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 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 SELRPN: 7 atoms have been selected out of 4830 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 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 SELRPN: 6 atoms have been selected out of 4830 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 95 atoms have been selected out of 4830 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 SELRPN: 102 atoms have been selected out of 4830 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4830 atoms have been selected out of 4830 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= 14490 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 velocity [A/ps] : 0.00715 -0.01415 -0.00897 ang. mom. [amu A/ps] : -4737.13269 26398.79316 -2658.27407 kin. ener. [Kcal/mol] : 0.09576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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)=-16219.450 E(kin)=358.982 temperature=24.934 | | Etotal =-16578.432 grad(E)=11.578 E(BOND)=734.168 E(ANGL)=370.158 | | E(DIHE)=2224.115 E(IMPR)=102.909 E(VDW )=1418.599 E(ELEC)=-21460.986 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=28.157 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16616.884 E(kin)=376.120 temperature=26.124 | | Etotal =-16993.003 grad(E)=8.036 E(BOND)=636.134 E(ANGL)=288.354 | | E(DIHE)=2217.666 E(IMPR)=78.067 E(VDW )=1456.304 E(ELEC)=-21696.551 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=23.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16477.714 E(kin)=408.403 temperature=28.367 | | Etotal =-16886.117 grad(E)=8.720 E(BOND)=655.387 E(ANGL)=309.792 | | E(DIHE)=2220.219 E(IMPR)=83.197 E(VDW )=1406.445 E(ELEC)=-21589.904 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=24.640 | | 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)=120.950 E(kin)=29.139 temperature=2.024 | | Etotal =97.024 grad(E)=0.735 E(BOND)=18.254 E(ANGL)=19.290 | | E(DIHE)=2.154 E(IMPR)=4.419 E(VDW )=20.460 E(ELEC)=68.271 | | E(HARM)=0.000 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=1.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16666.059 E(kin)=361.527 temperature=25.111 | | Etotal =-17027.586 grad(E)=7.506 E(BOND)=646.494 E(ANGL)=285.174 | | E(DIHE)=2221.466 E(IMPR)=81.420 E(VDW )=1528.002 E(ELEC)=-21815.584 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=21.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16648.584 E(kin)=365.365 temperature=25.377 | | Etotal =-17013.949 grad(E)=7.858 E(BOND)=640.454 E(ANGL)=290.013 | | E(DIHE)=2219.560 E(IMPR)=81.415 E(VDW )=1512.293 E(ELEC)=-21784.531 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=22.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.424 E(kin)=7.219 temperature=0.501 | | Etotal =12.760 grad(E)=0.261 E(BOND)=5.748 E(ANGL)=5.599 | | E(DIHE)=1.571 E(IMPR)=1.711 E(VDW )=20.360 E(ELEC)=32.821 | | E(HARM)=0.000 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=1.280 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16563.149 E(kin)=386.884 temperature=26.872 | | Etotal =-16950.033 grad(E)=8.289 E(BOND)=647.920 E(ANGL)=299.903 | | E(DIHE)=2219.889 E(IMPR)=82.306 E(VDW )=1459.369 E(ELEC)=-21687.218 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=23.687 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.259 E(kin)=30.227 temperature=2.099 | | Etotal =94.199 grad(E)=0.700 E(BOND)=15.455 E(ANGL)=17.307 | | E(DIHE)=1.914 E(IMPR)=3.467 E(VDW )=56.723 E(ELEC)=111.081 | | E(HARM)=0.000 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=1.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16660.560 E(kin)=366.722 temperature=25.472 | | Etotal =-17027.282 grad(E)=7.718 E(BOND)=641.570 E(ANGL)=280.896 | | E(DIHE)=2223.609 E(IMPR)=82.427 E(VDW )=1515.722 E(ELEC)=-21799.405 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=22.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16664.176 E(kin)=359.560 temperature=24.974 | | Etotal =-17023.735 grad(E)=7.779 E(BOND)=640.220 E(ANGL)=287.406 | | E(DIHE)=2221.454 E(IMPR)=82.303 E(VDW )=1527.733 E(ELEC)=-21809.297 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=22.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.567 E(kin)=4.982 temperature=0.346 | | Etotal =5.763 grad(E)=0.192 E(BOND)=5.237 E(ANGL)=4.298 | | E(DIHE)=1.552 E(IMPR)=1.933 E(VDW )=4.093 E(ELEC)=6.111 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=0.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16596.824 E(kin)=377.776 temperature=26.240 | | Etotal =-16974.600 grad(E)=8.119 E(BOND)=645.354 E(ANGL)=295.737 | | E(DIHE)=2220.411 E(IMPR)=82.305 E(VDW )=1482.157 E(ELEC)=-21727.911 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=23.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.876 E(kin)=27.987 temperature=1.944 | | Etotal =84.462 grad(E)=0.630 E(BOND)=13.475 E(ANGL)=15.510 | | E(DIHE)=1.946 E(IMPR)=3.043 E(VDW )=56.473 E(ELEC)=107.473 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=1.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16651.960 E(kin)=351.522 temperature=24.416 | | Etotal =-17003.482 grad(E)=8.091 E(BOND)=646.093 E(ANGL)=300.359 | | E(DIHE)=2217.922 E(IMPR)=86.770 E(VDW )=1466.118 E(ELEC)=-21746.630 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=21.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16658.302 E(kin)=358.683 temperature=24.913 | | Etotal =-17016.985 grad(E)=7.812 E(BOND)=638.672 E(ANGL)=287.862 | | E(DIHE)=2222.012 E(IMPR)=80.166 E(VDW )=1480.137 E(ELEC)=-21753.175 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=23.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.793 E(kin)=3.795 temperature=0.264 | | Etotal =5.060 grad(E)=0.111 E(BOND)=5.389 E(ANGL)=4.225 | | E(DIHE)=1.256 E(IMPR)=2.332 E(VDW )=13.214 E(ELEC)=15.999 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=0.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16612.194 E(kin)=373.003 temperature=25.908 | | Etotal =-16985.197 grad(E)=8.042 E(BOND)=643.683 E(ANGL)=293.768 | | E(DIHE)=2220.811 E(IMPR)=81.770 E(VDW )=1481.652 E(ELEC)=-21734.227 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=23.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.819 E(kin)=25.679 temperature=1.784 | | Etotal =75.456 grad(E)=0.564 E(BOND)=12.321 E(ANGL)=14.018 | | E(DIHE)=1.928 E(IMPR)=3.027 E(VDW )=49.359 E(ELEC)=94.055 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=1.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.01421 -3.72559 8.96331 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= 14490 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17003.482 grad(E)=8.091 E(BOND)=646.093 E(ANGL)=300.359 | | E(DIHE)=2217.922 E(IMPR)=86.770 E(VDW )=1466.118 E(ELEC)=-21746.630 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=21.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17011.424 grad(E)=7.794 E(BOND)=642.368 E(ANGL)=296.997 | | E(DIHE)=2217.954 E(IMPR)=85.945 E(VDW )=1466.016 E(ELEC)=-21746.567 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=21.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17069.478 grad(E)=5.390 E(BOND)=613.937 E(ANGL)=272.701 | | E(DIHE)=2218.288 E(IMPR)=80.724 E(VDW )=1465.186 E(ELEC)=-21745.997 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=21.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17113.203 grad(E)=4.661 E(BOND)=585.153 E(ANGL)=256.088 | | E(DIHE)=2219.164 E(IMPR)=81.795 E(VDW )=1464.062 E(ELEC)=-21744.919 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=21.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.882 grad(E)=7.058 E(BOND)=566.339 E(ANGL)=251.166 | | E(DIHE)=2218.871 E(IMPR)=92.295 E(VDW )=1462.423 E(ELEC)=-21745.338 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=21.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17136.397 grad(E)=4.171 E(BOND)=571.071 E(ANGL)=252.309 | | E(DIHE)=2218.952 E(IMPR)=78.103 E(VDW )=1462.971 E(ELEC)=-21745.187 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=21.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17161.844 grad(E)=2.429 E(BOND)=560.012 E(ANGL)=246.046 | | E(DIHE)=2218.626 E(IMPR)=73.253 E(VDW )=1461.565 E(ELEC)=-21746.747 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=21.632 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17165.865 grad(E)=2.977 E(BOND)=558.317 E(ANGL)=244.303 | | E(DIHE)=2218.485 E(IMPR)=74.403 E(VDW )=1460.845 E(ELEC)=-21747.662 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=21.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17172.272 grad(E)=4.308 E(BOND)=556.248 E(ANGL)=241.211 | | E(DIHE)=2218.711 E(IMPR)=77.505 E(VDW )=1459.408 E(ELEC)=-21750.830 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=21.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17175.405 grad(E)=2.516 E(BOND)=556.296 E(ANGL)=241.877 | | E(DIHE)=2218.614 E(IMPR)=72.121 E(VDW )=1459.905 E(ELEC)=-21749.676 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=21.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17185.444 grad(E)=1.860 E(BOND)=553.645 E(ANGL)=239.277 | | E(DIHE)=2218.760 E(IMPR)=70.301 E(VDW )=1459.026 E(ELEC)=-21751.901 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=21.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17188.339 grad(E)=2.713 E(BOND)=552.945 E(ANGL)=237.879 | | E(DIHE)=2218.921 E(IMPR)=72.032 E(VDW )=1458.307 E(ELEC)=-21753.897 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=21.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17200.055 grad(E)=3.029 E(BOND)=551.631 E(ANGL)=234.519 | | E(DIHE)=2218.927 E(IMPR)=71.900 E(VDW )=1456.824 E(ELEC)=-21759.314 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=21.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17200.160 grad(E)=2.759 E(BOND)=551.510 E(ANGL)=234.664 | | E(DIHE)=2218.921 E(IMPR)=71.206 E(VDW )=1456.933 E(ELEC)=-21758.851 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=21.798 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17210.642 grad(E)=2.425 E(BOND)=551.177 E(ANGL)=233.136 | | E(DIHE)=2218.752 E(IMPR)=70.674 E(VDW )=1455.289 E(ELEC)=-21765.122 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=21.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17210.778 grad(E)=2.160 E(BOND)=550.964 E(ANGL)=233.125 | | E(DIHE)=2218.764 E(IMPR)=69.974 E(VDW )=1455.434 E(ELEC)=-21764.487 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=21.870 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17220.743 grad(E)=1.630 E(BOND)=550.213 E(ANGL)=231.723 | | E(DIHE)=2218.557 E(IMPR)=68.119 E(VDW )=1454.218 E(ELEC)=-21769.082 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=21.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17224.655 grad(E)=2.467 E(BOND)=551.799 E(ANGL)=231.425 | | E(DIHE)=2218.412 E(IMPR)=69.274 E(VDW )=1453.074 E(ELEC)=-21774.255 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=22.003 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17238.087 grad(E)=2.730 E(BOND)=553.948 E(ANGL)=229.860 | | E(DIHE)=2217.780 E(IMPR)=69.517 E(VDW )=1451.215 E(ELEC)=-21786.326 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=22.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17238.101 grad(E)=2.644 E(BOND)=553.786 E(ANGL)=229.831 | | E(DIHE)=2217.797 E(IMPR)=69.275 E(VDW )=1451.257 E(ELEC)=-21785.954 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=22.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17245.034 grad(E)=3.842 E(BOND)=557.197 E(ANGL)=229.499 | | E(DIHE)=2217.670 E(IMPR)=72.488 E(VDW )=1450.379 E(ELEC)=-21798.493 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=22.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17247.159 grad(E)=2.441 E(BOND)=555.208 E(ANGL)=229.155 | | E(DIHE)=2217.692 E(IMPR)=68.544 E(VDW )=1450.546 E(ELEC)=-21794.414 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=22.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.472 grad(E)=1.616 E(BOND)=556.364 E(ANGL)=228.190 | | E(DIHE)=2217.543 E(IMPR)=66.518 E(VDW )=1450.183 E(ELEC)=-21801.494 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=22.567 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17256.885 grad(E)=1.934 E(BOND)=557.283 E(ANGL)=228.199 | | E(DIHE)=2217.513 E(IMPR)=67.028 E(VDW )=1450.155 E(ELEC)=-21803.327 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=22.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17261.683 grad(E)=2.286 E(BOND)=557.610 E(ANGL)=227.683 | | E(DIHE)=2217.222 E(IMPR)=67.326 E(VDW )=1450.073 E(ELEC)=-21807.904 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=22.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17261.913 grad(E)=1.852 E(BOND)=557.356 E(ANGL)=227.658 | | E(DIHE)=2217.269 E(IMPR)=66.540 E(VDW )=1450.067 E(ELEC)=-21807.099 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=22.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.633 grad(E)=1.508 E(BOND)=556.370 E(ANGL)=227.221 | | E(DIHE)=2217.082 E(IMPR)=65.332 E(VDW )=1449.958 E(ELEC)=-21809.906 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=22.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17267.982 grad(E)=1.896 E(BOND)=556.408 E(ANGL)=227.280 | | E(DIHE)=2217.030 E(IMPR)=65.807 E(VDW )=1449.960 E(ELEC)=-21810.790 | | E(HARM)=0.000 E(CDIH)=3.504 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.364 grad(E)=2.078 E(BOND)=554.671 E(ANGL)=226.793 | | E(DIHE)=2216.896 E(IMPR)=65.715 E(VDW )=1449.904 E(ELEC)=-21814.692 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=22.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.381 grad(E)=2.188 E(BOND)=554.636 E(ANGL)=226.808 | | E(DIHE)=2216.890 E(IMPR)=65.924 E(VDW )=1449.911 E(ELEC)=-21814.903 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=22.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.636 grad(E)=1.440 E(BOND)=553.323 E(ANGL)=226.873 | | E(DIHE)=2216.821 E(IMPR)=64.366 E(VDW )=1450.182 E(ELEC)=-21819.562 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=22.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17281.768 grad(E)=1.627 E(BOND)=553.368 E(ANGL)=227.044 | | E(DIHE)=2216.816 E(IMPR)=64.656 E(VDW )=1450.258 E(ELEC)=-21820.280 | | E(HARM)=0.000 E(CDIH)=3.600 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.988 grad(E)=1.083 E(BOND)=552.327 E(ANGL)=226.518 | | E(DIHE)=2216.761 E(IMPR)=63.729 E(VDW )=1450.707 E(ELEC)=-21823.297 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=22.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17287.424 grad(E)=1.362 E(BOND)=552.446 E(ANGL)=226.563 | | E(DIHE)=2216.757 E(IMPR)=64.101 E(VDW )=1450.925 E(ELEC)=-21824.453 | | E(HARM)=0.000 E(CDIH)=3.586 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17291.188 grad(E)=1.744 E(BOND)=551.909 E(ANGL)=225.752 | | E(DIHE)=2216.523 E(IMPR)=64.134 E(VDW )=1451.591 E(ELEC)=-21827.191 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=22.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17291.198 grad(E)=1.659 E(BOND)=551.896 E(ANGL)=225.765 | | E(DIHE)=2216.533 E(IMPR)=64.013 E(VDW )=1451.555 E(ELEC)=-21827.059 | | E(HARM)=0.000 E(CDIH)=3.565 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17294.629 grad(E)=1.785 E(BOND)=551.661 E(ANGL)=225.108 | | E(DIHE)=2216.367 E(IMPR)=64.251 E(VDW )=1452.208 E(ELEC)=-21830.212 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=22.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17294.658 grad(E)=1.630 E(BOND)=551.632 E(ANGL)=225.133 | | E(DIHE)=2216.380 E(IMPR)=64.005 E(VDW )=1452.147 E(ELEC)=-21829.950 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=22.434 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17299.601 grad(E)=1.093 E(BOND)=551.356 E(ANGL)=224.441 | | E(DIHE)=2216.535 E(IMPR)=62.877 E(VDW )=1452.823 E(ELEC)=-21833.546 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=22.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17301.059 grad(E)=1.468 E(BOND)=552.089 E(ANGL)=224.454 | | E(DIHE)=2216.701 E(IMPR)=63.072 E(VDW )=1453.568 E(ELEC)=-21836.807 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=22.270 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17304.063 grad(E)=2.449 E(BOND)=553.114 E(ANGL)=224.223 | | E(DIHE)=2216.828 E(IMPR)=64.535 E(VDW )=1455.178 E(ELEC)=-21843.650 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=22.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17304.710 grad(E)=1.668 E(BOND)=552.547 E(ANGL)=224.134 | | E(DIHE)=2216.782 E(IMPR)=63.044 E(VDW )=1454.662 E(ELEC)=-21841.630 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=22.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17309.139 grad(E)=1.134 E(BOND)=553.457 E(ANGL)=223.935 | | E(DIHE)=2216.535 E(IMPR)=62.273 E(VDW )=1455.856 E(ELEC)=-21846.855 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=22.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17309.349 grad(E)=1.368 E(BOND)=553.994 E(ANGL)=224.047 | | E(DIHE)=2216.474 E(IMPR)=62.540 E(VDW )=1456.212 E(ELEC)=-21848.259 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=22.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17312.670 grad(E)=1.441 E(BOND)=554.269 E(ANGL)=223.045 | | E(DIHE)=2216.304 E(IMPR)=63.059 E(VDW )=1457.206 E(ELEC)=-21852.217 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=22.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17312.683 grad(E)=1.537 E(BOND)=554.332 E(ANGL)=223.001 | | E(DIHE)=2216.294 E(IMPR)=63.230 E(VDW )=1457.280 E(ELEC)=-21852.486 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=22.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17316.307 grad(E)=1.060 E(BOND)=554.762 E(ANGL)=222.010 | | E(DIHE)=2216.272 E(IMPR)=62.664 E(VDW )=1458.450 E(ELEC)=-21856.195 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=22.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17316.335 grad(E)=1.152 E(BOND)=554.894 E(ANGL)=221.970 | | E(DIHE)=2216.271 E(IMPR)=62.767 E(VDW )=1458.570 E(ELEC)=-21856.546 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=22.086 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17319.087 grad(E)=0.881 E(BOND)=554.619 E(ANGL)=221.615 | | E(DIHE)=2216.398 E(IMPR)=62.468 E(VDW )=1459.343 E(ELEC)=-21859.236 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=22.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17319.460 grad(E)=1.201 E(BOND)=554.772 E(ANGL)=221.602 | | E(DIHE)=2216.482 E(IMPR)=62.861 E(VDW )=1459.780 E(ELEC)=-21860.651 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=22.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17321.472 grad(E)=1.908 E(BOND)=554.874 E(ANGL)=221.931 | | E(DIHE)=2216.557 E(IMPR)=63.756 E(VDW )=1460.938 E(ELEC)=-21865.154 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=22.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17321.765 grad(E)=1.371 E(BOND)=554.697 E(ANGL)=221.747 | | E(DIHE)=2216.530 E(IMPR)=62.977 E(VDW )=1460.617 E(ELEC)=-21863.974 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=22.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17324.366 grad(E)=1.094 E(BOND)=554.511 E(ANGL)=221.935 | | E(DIHE)=2216.418 E(IMPR)=62.815 E(VDW )=1461.399 E(ELEC)=-21867.045 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=22.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17324.410 grad(E)=1.240 E(BOND)=554.548 E(ANGL)=222.006 | | E(DIHE)=2216.406 E(IMPR)=63.009 E(VDW )=1461.523 E(ELEC)=-21867.499 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=22.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17327.201 grad(E)=0.876 E(BOND)=553.940 E(ANGL)=221.705 | | E(DIHE)=2216.215 E(IMPR)=62.637 E(VDW )=1462.306 E(ELEC)=-21869.608 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=22.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17327.455 grad(E)=1.124 E(BOND)=553.942 E(ANGL)=221.745 | | E(DIHE)=2216.149 E(IMPR)=62.909 E(VDW )=1462.651 E(ELEC)=-21870.461 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=22.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17329.063 grad(E)=1.517 E(BOND)=553.369 E(ANGL)=221.088 | | E(DIHE)=2216.109 E(IMPR)=63.414 E(VDW )=1463.852 E(ELEC)=-21872.530 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=22.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17329.297 grad(E)=1.079 E(BOND)=553.405 E(ANGL)=221.188 | | E(DIHE)=2216.116 E(IMPR)=62.832 E(VDW )=1463.524 E(ELEC)=-21871.988 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=22.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17331.251 grad(E)=0.832 E(BOND)=553.076 E(ANGL)=220.639 | | E(DIHE)=2216.004 E(IMPR)=62.787 E(VDW )=1464.538 E(ELEC)=-21873.937 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=22.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17331.296 grad(E)=0.959 E(BOND)=553.097 E(ANGL)=220.593 | | E(DIHE)=2215.987 E(IMPR)=62.937 E(VDW )=1464.724 E(ELEC)=-21874.280 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=22.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17332.920 grad(E)=1.068 E(BOND)=553.436 E(ANGL)=220.539 | | E(DIHE)=2215.849 E(IMPR)=63.059 E(VDW )=1465.865 E(ELEC)=-21877.315 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17332.921 grad(E)=1.096 E(BOND)=553.453 E(ANGL)=220.542 | | E(DIHE)=2215.845 E(IMPR)=63.090 E(VDW )=1465.895 E(ELEC)=-21877.393 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=22.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17334.922 grad(E)=0.811 E(BOND)=554.082 E(ANGL)=220.934 | | E(DIHE)=2215.718 E(IMPR)=62.629 E(VDW )=1467.182 E(ELEC)=-21881.105 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=22.080 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17335.035 grad(E)=1.002 E(BOND)=554.389 E(ANGL)=221.131 | | E(DIHE)=2215.684 E(IMPR)=62.762 E(VDW )=1467.583 E(ELEC)=-21882.222 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=22.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17337.224 grad(E)=0.981 E(BOND)=554.611 E(ANGL)=221.249 | | E(DIHE)=2215.627 E(IMPR)=62.417 E(VDW )=1469.130 E(ELEC)=-21885.859 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=22.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17337.349 grad(E)=1.242 E(BOND)=554.804 E(ANGL)=221.372 | | E(DIHE)=2215.613 E(IMPR)=62.613 E(VDW )=1469.616 E(ELEC)=-21886.962 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=22.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17338.653 grad(E)=1.491 E(BOND)=555.310 E(ANGL)=221.546 | | E(DIHE)=2215.556 E(IMPR)=62.947 E(VDW )=1471.846 E(ELEC)=-21891.389 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=21.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17338.960 grad(E)=0.967 E(BOND)=555.041 E(ANGL)=221.420 | | E(DIHE)=2215.570 E(IMPR)=62.355 E(VDW )=1471.152 E(ELEC)=-21890.045 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=21.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-17340.442 grad(E)=0.657 E(BOND)=554.980 E(ANGL)=221.098 | | E(DIHE)=2215.591 E(IMPR)=62.134 E(VDW )=1472.185 E(ELEC)=-21891.934 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=21.955 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-17340.985 grad(E)=0.880 E(BOND)=555.245 E(ANGL)=220.925 | | E(DIHE)=2215.625 E(IMPR)=62.385 E(VDW )=1473.328 E(ELEC)=-21893.964 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=21.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17342.662 grad(E)=1.010 E(BOND)=555.945 E(ANGL)=220.725 | | E(DIHE)=2215.712 E(IMPR)=62.565 E(VDW )=1475.059 E(ELEC)=-21898.131 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=21.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17342.662 grad(E)=1.012 E(BOND)=555.947 E(ANGL)=220.725 | | E(DIHE)=2215.712 E(IMPR)=62.566 E(VDW )=1475.061 E(ELEC)=-21898.136 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=21.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17344.124 grad(E)=1.075 E(BOND)=556.707 E(ANGL)=220.624 | | E(DIHE)=2215.796 E(IMPR)=62.975 E(VDW )=1476.773 E(ELEC)=-21902.477 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=21.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17344.148 grad(E)=0.945 E(BOND)=556.585 E(ANGL)=220.610 | | E(DIHE)=2215.785 E(IMPR)=62.806 E(VDW )=1476.574 E(ELEC)=-21901.984 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=21.877 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17345.759 grad(E)=0.696 E(BOND)=556.574 E(ANGL)=220.486 | | E(DIHE)=2215.821 E(IMPR)=62.837 E(VDW )=1477.960 E(ELEC)=-21904.891 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=21.883 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17345.864 grad(E)=0.869 E(BOND)=556.680 E(ANGL)=220.509 | | E(DIHE)=2215.837 E(IMPR)=63.077 E(VDW )=1478.428 E(ELEC)=-21905.845 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=21.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17347.260 grad(E)=0.987 E(BOND)=556.017 E(ANGL)=220.284 | | E(DIHE)=2215.845 E(IMPR)=63.166 E(VDW )=1480.270 E(ELEC)=-21908.185 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=21.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17347.263 grad(E)=0.947 E(BOND)=556.031 E(ANGL)=220.285 | | E(DIHE)=2215.844 E(IMPR)=63.126 E(VDW )=1480.194 E(ELEC)=-21908.090 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=21.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17348.673 grad(E)=0.802 E(BOND)=555.495 E(ANGL)=220.232 | | E(DIHE)=2215.752 E(IMPR)=62.831 E(VDW )=1482.131 E(ELEC)=-21910.370 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=21.899 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17348.673 grad(E)=0.808 E(BOND)=555.494 E(ANGL)=220.234 | | E(DIHE)=2215.751 E(IMPR)=62.835 E(VDW )=1482.146 E(ELEC)=-21910.389 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=21.899 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17349.874 grad(E)=0.811 E(BOND)=555.427 E(ANGL)=220.202 | | E(DIHE)=2215.681 E(IMPR)=62.825 E(VDW )=1483.517 E(ELEC)=-21912.798 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=21.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17349.909 grad(E)=0.961 E(BOND)=555.462 E(ANGL)=220.226 | | E(DIHE)=2215.669 E(IMPR)=62.942 E(VDW )=1483.798 E(ELEC)=-21913.283 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17350.918 grad(E)=0.903 E(BOND)=555.802 E(ANGL)=220.395 | | E(DIHE)=2215.586 E(IMPR)=62.971 E(VDW )=1485.454 E(ELEC)=-21916.474 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=22.009 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17350.953 grad(E)=0.748 E(BOND)=555.713 E(ANGL)=220.347 | | E(DIHE)=2215.597 E(IMPR)=62.840 E(VDW )=1485.193 E(ELEC)=-21915.980 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=21.999 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17351.929 grad(E)=0.529 E(BOND)=555.576 E(ANGL)=220.284 | | E(DIHE)=2215.526 E(IMPR)=62.716 E(VDW )=1486.098 E(ELEC)=-21917.503 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=22.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-17352.339 grad(E)=0.741 E(BOND)=555.641 E(ANGL)=220.343 | | E(DIHE)=2215.457 E(IMPR)=62.913 E(VDW )=1487.198 E(ELEC)=-21919.315 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=22.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17353.562 grad(E)=0.890 E(BOND)=555.703 E(ANGL)=220.096 | | E(DIHE)=2215.307 E(IMPR)=63.009 E(VDW )=1489.189 E(ELEC)=-21922.329 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=22.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17353.575 grad(E)=0.805 E(BOND)=555.667 E(ANGL)=220.099 | | E(DIHE)=2215.319 E(IMPR)=62.931 E(VDW )=1489.001 E(ELEC)=-21922.051 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=22.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17354.445 grad(E)=1.116 E(BOND)=556.187 E(ANGL)=219.955 | | E(DIHE)=2215.263 E(IMPR)=63.095 E(VDW )=1490.819 E(ELEC)=-21925.226 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=22.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17354.528 grad(E)=0.841 E(BOND)=556.021 E(ANGL)=219.955 | | E(DIHE)=2215.274 E(IMPR)=62.867 E(VDW )=1490.398 E(ELEC)=-21924.502 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=22.049 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.694 grad(E)=0.586 E(BOND)=556.682 E(ANGL)=219.845 | | E(DIHE)=2215.366 E(IMPR)=62.574 E(VDW )=1491.854 E(ELEC)=-21927.456 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=22.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17355.754 grad(E)=0.714 E(BOND)=556.941 E(ANGL)=219.859 | | E(DIHE)=2215.395 E(IMPR)=62.634 E(VDW )=1492.278 E(ELEC)=-21928.299 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=22.009 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17356.713 grad(E)=0.786 E(BOND)=557.373 E(ANGL)=219.929 | | E(DIHE)=2215.408 E(IMPR)=62.790 E(VDW )=1493.687 E(ELEC)=-21931.280 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=21.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17356.720 grad(E)=0.857 E(BOND)=557.432 E(ANGL)=219.946 | | E(DIHE)=2215.409 E(IMPR)=62.857 E(VDW )=1493.822 E(ELEC)=-21931.562 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=21.982 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17357.754 grad(E)=0.674 E(BOND)=557.848 E(ANGL)=219.957 | | E(DIHE)=2215.317 E(IMPR)=62.799 E(VDW )=1495.464 E(ELEC)=-21934.441 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=21.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17357.759 grad(E)=0.722 E(BOND)=557.897 E(ANGL)=219.969 | | E(DIHE)=2215.311 E(IMPR)=62.836 E(VDW )=1495.589 E(ELEC)=-21934.657 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=21.944 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17358.636 grad(E)=0.693 E(BOND)=557.893 E(ANGL)=219.732 | | E(DIHE)=2215.171 E(IMPR)=62.782 E(VDW )=1496.838 E(ELEC)=-21936.288 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=21.899 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17358.670 grad(E)=0.843 E(BOND)=557.925 E(ANGL)=219.697 | | E(DIHE)=2215.138 E(IMPR)=62.884 E(VDW )=1497.145 E(ELEC)=-21936.683 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=21.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17359.759 grad(E)=0.580 E(BOND)=557.917 E(ANGL)=219.442 | | E(DIHE)=2215.013 E(IMPR)=62.576 E(VDW )=1498.674 E(ELEC)=-21938.546 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=21.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17359.802 grad(E)=0.690 E(BOND)=557.969 E(ANGL)=219.417 | | E(DIHE)=2214.984 E(IMPR)=62.620 E(VDW )=1499.050 E(ELEC)=-21938.995 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=21.808 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17360.872 grad(E)=0.498 E(BOND)=557.850 E(ANGL)=219.213 | | E(DIHE)=2214.946 E(IMPR)=62.532 E(VDW )=1500.336 E(ELEC)=-21940.865 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=21.758 | | 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= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17361.091 grad(E)=0.695 E(BOND)=557.941 E(ANGL)=219.173 | | E(DIHE)=2214.924 E(IMPR)=62.694 E(VDW )=1501.253 E(ELEC)=-21942.170 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=21.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-17361.888 grad(E)=1.057 E(BOND)=557.951 E(ANGL)=219.418 | | E(DIHE)=2214.761 E(IMPR)=63.062 E(VDW )=1503.474 E(ELEC)=-21945.578 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=21.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17362.024 grad(E)=0.740 E(BOND)=557.874 E(ANGL)=219.300 | | E(DIHE)=2214.802 E(IMPR)=62.744 E(VDW )=1502.852 E(ELEC)=-21944.639 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=21.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17362.807 grad(E)=0.810 E(BOND)=557.705 E(ANGL)=219.440 | | E(DIHE)=2214.709 E(IMPR)=62.790 E(VDW )=1504.474 E(ELEC)=-21946.926 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=21.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17362.828 grad(E)=0.691 E(BOND)=557.701 E(ANGL)=219.404 | | E(DIHE)=2214.721 E(IMPR)=62.703 E(VDW )=1504.247 E(ELEC)=-21946.610 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=21.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17363.637 grad(E)=0.576 E(BOND)=557.435 E(ANGL)=219.163 | | E(DIHE)=2214.686 E(IMPR)=62.660 E(VDW )=1505.426 E(ELEC)=-21948.008 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=21.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17363.656 grad(E)=0.668 E(BOND)=557.415 E(ANGL)=219.139 | | E(DIHE)=2214.680 E(IMPR)=62.727 E(VDW )=1505.639 E(ELEC)=-21948.257 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=21.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17364.419 grad(E)=0.740 E(BOND)=557.109 E(ANGL)=218.763 | | E(DIHE)=2214.724 E(IMPR)=62.810 E(VDW )=1506.970 E(ELEC)=-21949.818 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=21.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17364.419 grad(E)=0.731 E(BOND)=557.111 E(ANGL)=218.766 | | E(DIHE)=2214.723 E(IMPR)=62.802 E(VDW )=1506.952 E(ELEC)=-21949.797 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=21.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17365.316 grad(E)=0.585 E(BOND)=557.038 E(ANGL)=218.637 | | E(DIHE)=2214.837 E(IMPR)=62.563 E(VDW )=1508.323 E(ELEC)=-21951.772 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=21.630 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17365.344 grad(E)=0.692 E(BOND)=557.064 E(ANGL)=218.635 | | E(DIHE)=2214.863 E(IMPR)=62.601 E(VDW )=1508.618 E(ELEC)=-21952.191 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=21.634 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17366.048 grad(E)=0.877 E(BOND)=557.380 E(ANGL)=218.909 | | E(DIHE)=2214.913 E(IMPR)=62.553 E(VDW )=1510.128 E(ELEC)=-21955.038 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=21.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17366.065 grad(E)=0.755 E(BOND)=557.320 E(ANGL)=218.861 | | E(DIHE)=2214.905 E(IMPR)=62.483 E(VDW )=1509.925 E(ELEC)=-21954.660 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=21.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17366.926 grad(E)=0.515 E(BOND)=557.748 E(ANGL)=219.050 | | E(DIHE)=2214.921 E(IMPR)=62.217 E(VDW )=1511.284 E(ELEC)=-21957.298 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=21.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17366.960 grad(E)=0.613 E(BOND)=557.894 E(ANGL)=219.123 | | E(DIHE)=2214.927 E(IMPR)=62.248 E(VDW )=1511.617 E(ELEC)=-21957.936 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=21.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17367.795 grad(E)=0.439 E(BOND)=558.003 E(ANGL)=218.759 | | E(DIHE)=2214.945 E(IMPR)=62.193 E(VDW )=1512.763 E(ELEC)=-21959.686 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=21.830 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17367.974 grad(E)=0.611 E(BOND)=558.209 E(ANGL)=218.577 | | E(DIHE)=2214.962 E(IMPR)=62.344 E(VDW )=1513.605 E(ELEC)=-21960.949 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=21.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-17368.774 grad(E)=0.868 E(BOND)=558.136 E(ANGL)=218.122 | | E(DIHE)=2215.038 E(IMPR)=62.520 E(VDW )=1515.638 E(ELEC)=-21963.575 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=21.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17368.810 grad(E)=0.710 E(BOND)=558.105 E(ANGL)=218.174 | | E(DIHE)=2215.022 E(IMPR)=62.394 E(VDW )=1515.283 E(ELEC)=-21963.124 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17369.382 grad(E)=0.904 E(BOND)=558.271 E(ANGL)=218.035 | | E(DIHE)=2215.076 E(IMPR)=62.568 E(VDW )=1516.995 E(ELEC)=-21965.694 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=22.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17369.446 grad(E)=0.665 E(BOND)=558.197 E(ANGL)=218.049 | | E(DIHE)=2215.062 E(IMPR)=62.386 E(VDW )=1516.580 E(ELEC)=-21965.078 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=22.021 | | E(COUP)=0.000 E(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 =-17370.200 grad(E)=0.484 E(BOND)=558.449 E(ANGL)=218.107 | | E(DIHE)=2215.045 E(IMPR)=62.299 E(VDW )=1517.685 E(ELEC)=-21967.157 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=22.054 | | 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 =-17370.307 grad(E)=0.655 E(BOND)=558.668 E(ANGL)=218.189 | | E(DIHE)=2215.039 E(IMPR)=62.407 E(VDW )=1518.295 E(ELEC)=-21968.288 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=22.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17370.904 grad(E)=0.920 E(BOND)=559.004 E(ANGL)=218.271 | | E(DIHE)=2215.037 E(IMPR)=62.537 E(VDW )=1519.903 E(ELEC)=-21971.070 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=22.086 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17370.957 grad(E)=0.700 E(BOND)=558.897 E(ANGL)=218.232 | | E(DIHE)=2215.036 E(IMPR)=62.381 E(VDW )=1519.541 E(ELEC)=-21970.452 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=22.083 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17371.726 grad(E)=0.498 E(BOND)=558.829 E(ANGL)=218.194 | | E(DIHE)=2215.049 E(IMPR)=62.166 E(VDW )=1520.753 E(ELEC)=-21972.132 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=22.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17371.753 grad(E)=0.588 E(BOND)=558.851 E(ANGL)=218.208 | | E(DIHE)=2215.053 E(IMPR)=62.196 E(VDW )=1521.028 E(ELEC)=-21972.506 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=22.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.368 grad(E)=0.580 E(BOND)=558.416 E(ANGL)=218.120 | | E(DIHE)=2215.025 E(IMPR)=62.198 E(VDW )=1522.070 E(ELEC)=-21973.571 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=22.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17372.374 grad(E)=0.637 E(BOND)=558.382 E(ANGL)=218.119 | | E(DIHE)=2215.022 E(IMPR)=62.235 E(VDW )=1522.180 E(ELEC)=-21973.682 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=22.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.002 grad(E)=0.520 E(BOND)=558.072 E(ANGL)=218.119 | | E(DIHE)=2214.924 E(IMPR)=62.281 E(VDW )=1523.335 E(ELEC)=-21975.052 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=22.012 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17373.002 grad(E)=0.526 E(BOND)=558.070 E(ANGL)=218.120 | | E(DIHE)=2214.923 E(IMPR)=62.285 E(VDW )=1523.349 E(ELEC)=-21975.068 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=22.012 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.638 grad(E)=0.385 E(BOND)=558.147 E(ANGL)=218.221 | | E(DIHE)=2214.875 E(IMPR)=62.170 E(VDW )=1524.156 E(ELEC)=-21976.523 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=21.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-17373.834 grad(E)=0.561 E(BOND)=558.347 E(ANGL)=218.406 | | E(DIHE)=2214.836 E(IMPR)=62.223 E(VDW )=1524.925 E(ELEC)=-21977.888 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-17374.296 grad(E)=0.980 E(BOND)=558.557 E(ANGL)=218.726 | | E(DIHE)=2214.806 E(IMPR)=62.460 E(VDW )=1526.556 E(ELEC)=-21980.706 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=21.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17374.410 grad(E)=0.656 E(BOND)=558.443 E(ANGL)=218.596 | | E(DIHE)=2214.812 E(IMPR)=62.222 E(VDW )=1526.050 E(ELEC)=-21979.842 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=21.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.019 grad(E)=0.541 E(BOND)=558.469 E(ANGL)=218.744 | | E(DIHE)=2214.765 E(IMPR)=62.132 E(VDW )=1527.202 E(ELEC)=-21981.591 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=21.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.021 grad(E)=0.573 E(BOND)=558.479 E(ANGL)=218.758 | | E(DIHE)=2214.763 E(IMPR)=62.148 E(VDW )=1527.274 E(ELEC)=-21981.698 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=21.899 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.623 grad(E)=0.452 E(BOND)=558.504 E(ANGL)=218.764 | | E(DIHE)=2214.703 E(IMPR)=62.023 E(VDW )=1528.183 E(ELEC)=-21982.974 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=21.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17375.679 grad(E)=0.593 E(BOND)=558.560 E(ANGL)=218.798 | | E(DIHE)=2214.681 E(IMPR)=62.076 E(VDW )=1528.561 E(ELEC)=-21983.497 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=21.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17376.115 grad(E)=0.818 E(BOND)=559.011 E(ANGL)=218.709 | | E(DIHE)=2214.645 E(IMPR)=62.206 E(VDW )=1529.844 E(ELEC)=-21985.576 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=21.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17376.171 grad(E)=0.593 E(BOND)=558.868 E(ANGL)=218.712 | | E(DIHE)=2214.654 E(IMPR)=62.061 E(VDW )=1529.518 E(ELEC)=-21985.054 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=21.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17376.721 grad(E)=0.465 E(BOND)=559.315 E(ANGL)=218.609 | | E(DIHE)=2214.624 E(IMPR)=62.058 E(VDW )=1530.481 E(ELEC)=-21986.846 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=21.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17376.729 grad(E)=0.522 E(BOND)=559.391 E(ANGL)=218.605 | | E(DIHE)=2214.621 E(IMPR)=62.095 E(VDW )=1530.611 E(ELEC)=-21987.085 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=21.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.212 grad(E)=0.508 E(BOND)=559.530 E(ANGL)=218.472 | | E(DIHE)=2214.714 E(IMPR)=62.114 E(VDW )=1531.514 E(ELEC)=-21988.586 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=21.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17377.218 grad(E)=0.572 E(BOND)=559.561 E(ANGL)=218.463 | | E(DIHE)=2214.727 E(IMPR)=62.152 E(VDW )=1531.636 E(ELEC)=-21988.787 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=21.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17377.804 grad(E)=0.403 E(BOND)=559.422 E(ANGL)=218.445 | | E(DIHE)=2214.860 E(IMPR)=62.049 E(VDW )=1532.651 E(ELEC)=-21990.267 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=21.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17377.828 grad(E)=0.482 E(BOND)=559.422 E(ANGL)=218.460 | | E(DIHE)=2214.895 E(IMPR)=62.083 E(VDW )=1532.901 E(ELEC)=-21990.628 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=21.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17378.426 grad(E)=0.367 E(BOND)=559.043 E(ANGL)=218.428 | | E(DIHE)=2214.826 E(IMPR)=62.042 E(VDW )=1533.755 E(ELEC)=-21991.551 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=21.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.531 grad(E)=0.515 E(BOND)=558.900 E(ANGL)=218.468 | | E(DIHE)=2214.785 E(IMPR)=62.115 E(VDW )=1534.297 E(ELEC)=-21992.128 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=21.687 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-17378.771 grad(E)=1.057 E(BOND)=558.664 E(ANGL)=218.476 | | E(DIHE)=2214.723 E(IMPR)=62.466 E(VDW )=1535.734 E(ELEC)=-21993.888 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=21.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17378.955 grad(E)=0.603 E(BOND)=558.711 E(ANGL)=218.445 | | E(DIHE)=2214.747 E(IMPR)=62.130 E(VDW )=1535.160 E(ELEC)=-21993.191 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=21.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.488 grad(E)=0.396 E(BOND)=558.660 E(ANGL)=218.526 | | E(DIHE)=2214.695 E(IMPR)=61.962 E(VDW )=1536.058 E(ELEC)=-21994.458 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=21.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.525 grad(E)=0.490 E(BOND)=558.683 E(ANGL)=218.578 | | E(DIHE)=2214.678 E(IMPR)=61.978 E(VDW )=1536.369 E(ELEC)=-21994.891 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=21.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.975 grad(E)=0.476 E(BOND)=558.661 E(ANGL)=218.591 | | E(DIHE)=2214.607 E(IMPR)=61.969 E(VDW )=1537.189 E(ELEC)=-21996.104 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=21.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.994 grad(E)=0.580 E(BOND)=558.675 E(ANGL)=218.605 | | E(DIHE)=2214.589 E(IMPR)=62.025 E(VDW )=1537.394 E(ELEC)=-21996.402 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=21.776 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.448 grad(E)=0.523 E(BOND)=558.703 E(ANGL)=218.521 | | E(DIHE)=2214.513 E(IMPR)=61.982 E(VDW )=1538.416 E(ELEC)=-21997.753 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=21.834 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17380.448 grad(E)=0.507 E(BOND)=558.699 E(ANGL)=218.522 | | E(DIHE)=2214.515 E(IMPR)=61.975 E(VDW )=1538.386 E(ELEC)=-21997.713 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=21.832 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.884 grad(E)=0.421 E(BOND)=558.647 E(ANGL)=218.379 | | E(DIHE)=2214.442 E(IMPR)=61.894 E(VDW )=1539.111 E(ELEC)=-21998.564 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=21.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17380.914 grad(E)=0.538 E(BOND)=558.654 E(ANGL)=218.348 | | E(DIHE)=2214.417 E(IMPR)=61.938 E(VDW )=1539.360 E(ELEC)=-21998.852 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=21.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17381.366 grad(E)=0.510 E(BOND)=558.672 E(ANGL)=218.182 | | E(DIHE)=2214.337 E(IMPR)=61.984 E(VDW )=1540.308 E(ELEC)=-22000.109 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=21.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17381.366 grad(E)=0.495 E(BOND)=558.668 E(ANGL)=218.185 | | E(DIHE)=2214.339 E(IMPR)=61.974 E(VDW )=1540.279 E(ELEC)=-22000.071 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=21.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17381.839 grad(E)=0.368 E(BOND)=558.794 E(ANGL)=218.215 | | E(DIHE)=2214.293 E(IMPR)=61.923 E(VDW )=1541.084 E(ELEC)=-22001.411 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=21.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17381.868 grad(E)=0.457 E(BOND)=558.863 E(ANGL)=218.243 | | E(DIHE)=2214.279 E(IMPR)=61.972 E(VDW )=1541.337 E(ELEC)=-22001.827 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=21.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17382.360 grad(E)=0.417 E(BOND)=559.234 E(ANGL)=218.391 | | E(DIHE)=2214.216 E(IMPR)=61.999 E(VDW )=1542.256 E(ELEC)=-22003.718 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=21.927 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17382.371 grad(E)=0.484 E(BOND)=559.320 E(ANGL)=218.430 | | E(DIHE)=2214.206 E(IMPR)=62.041 E(VDW )=1542.418 E(ELEC)=-22004.048 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=21.927 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17382.635 grad(E)=0.844 E(BOND)=559.740 E(ANGL)=218.258 | | E(DIHE)=2214.117 E(IMPR)=62.356 E(VDW )=1543.478 E(ELEC)=-22005.878 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17382.712 grad(E)=0.550 E(BOND)=559.578 E(ANGL)=218.296 | | E(DIHE)=2214.145 E(IMPR)=62.141 E(VDW )=1543.134 E(ELEC)=-22005.289 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=21.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.146 grad(E)=0.352 E(BOND)=559.732 E(ANGL)=218.062 | | E(DIHE)=2214.091 E(IMPR)=62.078 E(VDW )=1543.816 E(ELEC)=-22006.244 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17383.180 grad(E)=0.437 E(BOND)=559.823 E(ANGL)=217.997 | | E(DIHE)=2214.072 E(IMPR)=62.121 E(VDW )=1544.071 E(ELEC)=-22006.596 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=21.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.568 grad(E)=0.387 E(BOND)=559.752 E(ANGL)=217.883 | | E(DIHE)=2214.072 E(IMPR)=62.036 E(VDW )=1544.627 E(ELEC)=-22007.283 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17383.611 grad(E)=0.529 E(BOND)=559.753 E(ANGL)=217.849 | | E(DIHE)=2214.074 E(IMPR)=62.075 E(VDW )=1544.886 E(ELEC)=-22007.599 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=21.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17383.975 grad(E)=0.541 E(BOND)=559.856 E(ANGL)=218.012 | | E(DIHE)=2214.010 E(IMPR)=62.006 E(VDW )=1545.655 E(ELEC)=-22008.858 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=21.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17383.984 grad(E)=0.464 E(BOND)=559.831 E(ANGL)=217.983 | | E(DIHE)=2214.018 E(IMPR)=61.979 E(VDW )=1545.552 E(ELEC)=-22008.690 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=21.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17384.367 grad(E)=0.347 E(BOND)=560.011 E(ANGL)=218.187 | | E(DIHE)=2213.966 E(IMPR)=61.861 E(VDW )=1546.042 E(ELEC)=-22009.752 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=21.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17384.415 grad(E)=0.467 E(BOND)=560.136 E(ANGL)=218.314 | | E(DIHE)=2213.941 E(IMPR)=61.884 E(VDW )=1546.293 E(ELEC)=-22010.289 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=21.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17384.792 grad(E)=0.531 E(BOND)=560.342 E(ANGL)=218.480 | | E(DIHE)=2213.903 E(IMPR)=61.834 E(VDW )=1546.990 E(ELEC)=-22011.618 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=21.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17384.798 grad(E)=0.468 E(BOND)=560.307 E(ANGL)=218.455 | | E(DIHE)=2213.907 E(IMPR)=61.810 E(VDW )=1546.911 E(ELEC)=-22011.468 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=21.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17385.185 grad(E)=0.411 E(BOND)=560.166 E(ANGL)=218.301 | | E(DIHE)=2213.899 E(IMPR)=61.790 E(VDW )=1547.562 E(ELEC)=-22012.169 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=21.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17385.186 grad(E)=0.416 E(BOND)=560.165 E(ANGL)=218.299 | | E(DIHE)=2213.899 E(IMPR)=61.793 E(VDW )=1547.570 E(ELEC)=-22012.177 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=21.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17385.579 grad(E)=0.346 E(BOND)=559.869 E(ANGL)=218.092 | | E(DIHE)=2213.936 E(IMPR)=61.805 E(VDW )=1548.071 E(ELEC)=-22012.608 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=21.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17385.613 grad(E)=0.454 E(BOND)=559.789 E(ANGL)=218.033 | | E(DIHE)=2213.951 E(IMPR)=61.865 E(VDW )=1548.271 E(ELEC)=-22012.777 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=21.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17385.821 grad(E)=0.762 E(BOND)=559.823 E(ANGL)=218.077 | | E(DIHE)=2213.922 E(IMPR)=62.121 E(VDW )=1548.936 E(ELEC)=-22013.936 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=21.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17385.895 grad(E)=0.480 E(BOND)=559.790 E(ANGL)=218.048 | | E(DIHE)=2213.932 E(IMPR)=61.929 E(VDW )=1548.709 E(ELEC)=-22013.544 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=21.899 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17386.277 grad(E)=0.318 E(BOND)=560.005 E(ANGL)=218.193 | | E(DIHE)=2213.860 E(IMPR)=61.941 E(VDW )=1549.085 E(ELEC)=-22014.582 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17386.331 grad(E)=0.416 E(BOND)=560.167 E(ANGL)=218.300 | | E(DIHE)=2213.822 E(IMPR)=62.019 E(VDW )=1549.291 E(ELEC)=-22015.141 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=21.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17386.614 grad(E)=0.548 E(BOND)=560.337 E(ANGL)=218.388 | | E(DIHE)=2213.818 E(IMPR)=62.040 E(VDW )=1549.685 E(ELEC)=-22016.067 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=21.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17386.619 grad(E)=0.481 E(BOND)=560.310 E(ANGL)=218.373 | | E(DIHE)=2213.819 E(IMPR)=62.013 E(VDW )=1549.638 E(ELEC)=-22015.958 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=21.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17386.951 grad(E)=0.353 E(BOND)=560.332 E(ANGL)=218.368 | | E(DIHE)=2213.809 E(IMPR)=61.951 E(VDW )=1549.962 E(ELEC)=-22016.548 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=21.842 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17386.959 grad(E)=0.409 E(BOND)=560.351 E(ANGL)=218.375 | | E(DIHE)=2213.807 E(IMPR)=61.968 E(VDW )=1550.021 E(ELEC)=-22016.654 | | E(HARM)=0.000 E(CDIH)=3.335 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.266 grad(E)=0.349 E(BOND)=560.260 E(ANGL)=218.191 | | E(DIHE)=2213.747 E(IMPR)=62.058 E(VDW )=1550.270 E(ELEC)=-22016.965 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=21.819 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17387.289 grad(E)=0.451 E(BOND)=560.247 E(ANGL)=218.137 | | E(DIHE)=2213.726 E(IMPR)=62.143 E(VDW )=1550.361 E(ELEC)=-22017.076 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=21.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.619 grad(E)=0.396 E(BOND)=560.229 E(ANGL)=218.005 | | E(DIHE)=2213.610 E(IMPR)=62.202 E(VDW )=1550.648 E(ELEC)=-22017.488 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17387.619 grad(E)=0.397 E(BOND)=560.229 E(ANGL)=218.005 | | E(DIHE)=2213.610 E(IMPR)=62.203 E(VDW )=1550.649 E(ELEC)=-22017.488 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17387.945 grad(E)=0.312 E(BOND)=560.282 E(ANGL)=218.064 | | E(DIHE)=2213.550 E(IMPR)=62.127 E(VDW )=1550.813 E(ELEC)=-22017.942 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=21.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17387.970 grad(E)=0.400 E(BOND)=560.328 E(ANGL)=218.101 | | E(DIHE)=2213.528 E(IMPR)=62.148 E(VDW )=1550.875 E(ELEC)=-22018.107 | | E(HARM)=0.000 E(CDIH)=3.356 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17388.278 grad(E)=0.485 E(BOND)=560.330 E(ANGL)=218.075 | | E(DIHE)=2213.516 E(IMPR)=62.058 E(VDW )=1551.086 E(ELEC)=-22018.503 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=21.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.283 grad(E)=0.429 E(BOND)=560.321 E(ANGL)=218.072 | | E(DIHE)=2213.517 E(IMPR)=62.045 E(VDW )=1551.062 E(ELEC)=-22018.459 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=21.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.503 grad(E)=0.533 E(BOND)=560.137 E(ANGL)=217.915 | | E(DIHE)=2213.519 E(IMPR)=61.985 E(VDW )=1551.227 E(ELEC)=-22018.484 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=21.830 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17388.524 grad(E)=0.401 E(BOND)=560.167 E(ANGL)=217.942 | | E(DIHE)=2213.518 E(IMPR)=61.950 E(VDW )=1551.189 E(ELEC)=-22018.479 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=21.825 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.217 E(NOE)= 2.348 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 1 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 1 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.957 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.167 E(NOE)= 1.395 ========== spectrum 1 restraint 83 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.773 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.163 E(NOE)= 1.334 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.995 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.165 E(NOE)= 1.366 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.427 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.217 E(NOE)= 2.348 ========== spectrum 1 restraint 552 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.503 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.153 E(NOE)= 1.166 ========== spectrum 1 restraint 634 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 3.981 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.191 E(NOE)= 1.827 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.383 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.060 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 727 ========== set-i-atoms 44 ASP HN set-j-atoms 50 TRP HN R= 5.016 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 986 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.789 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.149 E(NOE)= 1.116 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 11 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 11 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.181574E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.619 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.619212 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.277 1.329 -0.052 0.668 250.000 ( 56 CA | 56 C ) 1.469 1.525 -0.056 0.796 250.000 ( 56 C | 57 N ) 1.253 1.329 -0.076 1.442 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186284E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 2 HN | 2 N | 2 CA ) 113.912 119.237 -5.325 0.432 50.000 ( 11 HZ1 | 11 NZ | 11 HZ2 ) 114.027 108.199 5.828 0.517 50.000 ( 13 C | 14 N | 14 HN ) 124.552 119.249 5.303 0.428 50.000 ( 17 CB | 17 CG | 17 HG1 ) 103.253 108.724 -5.471 0.456 50.000 ( 20 CE | 20 NZ | 20 HZ2 ) 114.588 109.469 5.119 0.399 50.000 ( 21 CB | 21 OG | 21 HG ) 104.132 109.497 -5.365 0.438 50.000 ( 36 HN | 36 N | 36 CA ) 113.446 119.237 -5.790 0.511 50.000 ( 35 C | 36 N | 36 HN ) 124.504 119.249 5.255 0.421 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.733 120.002 -5.269 0.423 50.000 ( 56 CA | 56 CB | 56 HB1 ) 103.568 109.283 -5.715 0.498 50.000 ( 56 C | 57 N | 57 HN ) 113.238 119.249 -6.011 0.550 50.000 ( 71 HB | 71 CB | 71 CG1 ) 103.050 108.128 -5.078 0.393 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.061 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06121 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 12.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 172.790 180.000 7.210 1.584 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.212 180.000 -5.788 1.021 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -171.926 180.000 -8.074 1.986 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.818 180.000 5.182 0.818 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.617 180.000 7.383 1.660 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.204 180.000 5.796 1.023 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.055 180.000 -6.945 1.469 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 173.065 180.000 6.935 1.465 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -171.695 180.000 -8.305 2.101 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.218 180.000 -6.782 1.401 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.652 180.000 6.348 1.228 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.744 180.000 5.256 0.842 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -171.657 180.000 -8.343 2.120 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.313 180.000 5.687 0.985 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.685 180.000 -5.315 0.861 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.355 180.000 5.645 0.971 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.026 180.000 -6.974 1.482 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.385 180.000 -5.615 0.960 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 172.211 180.000 7.789 1.848 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 170.458 180.000 9.542 2.774 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.349 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.34864 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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 4830 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4830 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 176361 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3600.344 grad(E)=2.657 E(BOND)=49.145 E(ANGL)=177.391 | | E(DIHE)=442.704 E(IMPR)=61.950 E(VDW )=-464.109 E(ELEC)=-3892.615 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=21.825 | | 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 | ------------------------------------------------------------------------------- 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 4830 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_10.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= 4830 current= 0 HEAP: maximum use= 2330536 current use= 822672 X-PLOR: total CPU time= 891.4300 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:38:04 28-Dec-04