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: 27-Dec-04 00:04:53 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.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/7e/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:26-Dec-04 23:41:46 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/7e/analyzed_input/analyzed_6.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 4548.95 COOR>REMARK E-NOE_restraints: 26.6649 COOR>REMARK E-CDIH_restraints: 3.95517 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.072164E-02 COOR>REMARK RMS-CDIH_restraints: 0.678548 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 17 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:56:54 created by user: COOR>ATOM 1 HA MET 1 1.781 -0.866 -1.820 1.00 0.00 COOR>ATOM 2 CB MET 1 1.745 1.267 -2.038 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 48.213000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.514000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.051000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.252000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.414000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.887000 X-PLOR>evaluate ($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= 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= 1758(MAXA= 36000) NBOND= 1755(MAXB= 36000) NTHETA= 3091(MAXT= 36000) NGRP= 131(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2406(MAXA= 36000) NBOND= 2187(MAXB= 36000) NTHETA= 3307(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1773(MAXA= 36000) NBOND= 1765(MAXB= 36000) NTHETA= 3096(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1773(MAXA= 36000) NBOND= 1765(MAXB= 36000) NTHETA= 3096(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1773(MAXA= 36000) NBOND= 1765(MAXB= 36000) NTHETA= 3096(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2421(MAXA= 36000) NBOND= 2197(MAXB= 36000) NTHETA= 3312(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1938(MAXA= 36000) NBOND= 1875(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 191(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2586(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1983(MAXA= 36000) NBOND= 1905(MAXB= 36000) NTHETA= 3166(MAXT= 36000) NGRP= 206(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1983(MAXA= 36000) NBOND= 1905(MAXB= 36000) NTHETA= 3166(MAXT= 36000) NGRP= 206(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1986(MAXA= 36000) NBOND= 1907(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2634(MAXA= 36000) NBOND= 2339(MAXB= 36000) NTHETA= 3383(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2088(MAXA= 36000) NBOND= 1975(MAXB= 36000) NTHETA= 3201(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2736(MAXA= 36000) NBOND= 2407(MAXB= 36000) NTHETA= 3417(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2193(MAXA= 36000) NBOND= 2045(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2841(MAXA= 36000) NBOND= 2477(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2193(MAXA= 36000) NBOND= 2045(MAXB= 36000) NTHETA= 3236(MAXT= 36000) NGRP= 276(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2841(MAXA= 36000) NBOND= 2477(MAXB= 36000) NTHETA= 3452(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 2493(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 3336(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3141(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3552(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2724(MAXA= 36000) NBOND= 2399(MAXB= 36000) NTHETA= 3413(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3372(MAXA= 36000) NBOND= 2831(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2724(MAXA= 36000) NBOND= 2399(MAXB= 36000) NTHETA= 3413(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3372(MAXA= 36000) NBOND= 2831(MAXB= 36000) NTHETA= 3629(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2751(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3422(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3399(MAXA= 36000) NBOND= 2849(MAXB= 36000) NTHETA= 3638(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2928(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3481(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3576(MAXA= 36000) NBOND= 2967(MAXB= 36000) NTHETA= 3697(MAXT= 36000) NGRP= 737(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3636(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 757(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3636(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 757(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3027(MAXA= 36000) NBOND= 2601(MAXB= 36000) NTHETA= 3514(MAXT= 36000) NGRP= 554(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3675(MAXA= 36000) NBOND= 3033(MAXB= 36000) NTHETA= 3730(MAXT= 36000) NGRP= 770(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3237(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3432(MAXA= 36000) NBOND= 2871(MAXB= 36000) NTHETA= 3649(MAXT= 36000) NGRP= 689(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4080(MAXA= 36000) NBOND= 3303(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 905(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3477(MAXA= 36000) NBOND= 2901(MAXB= 36000) NTHETA= 3664(MAXT= 36000) NGRP= 704(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4125(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 3880(MAXT= 36000) NGRP= 920(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4374(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3963(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3753(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3963(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 3826(MAXT= 36000) NGRP= 866(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4611(MAXA= 36000) NBOND= 3657(MAXB= 36000) NTHETA= 4042(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4005(MAXA= 36000) NBOND= 3253(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4653(MAXA= 36000) NBOND= 3685(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4104(MAXA= 36000) NBOND= 3319(MAXB= 36000) NTHETA= 3873(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4752(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4290(MAXA= 36000) NBOND= 3443(MAXB= 36000) NTHETA= 3935(MAXT= 36000) NGRP= 975(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4938(MAXA= 36000) NBOND= 3875(MAXB= 36000) NTHETA= 4151(MAXT= 36000) NGRP= 1191(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4395(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1010(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5043(MAXA= 36000) NBOND= 3945(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 1226(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4395(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 1010(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5043(MAXA= 36000) NBOND= 3945(MAXB= 36000) NTHETA= 4186(MAXT= 36000) NGRP= 1226(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4398(MAXA= 36000) NBOND= 3515(MAXB= 36000) NTHETA= 3971(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5046(MAXA= 36000) NBOND= 3947(MAXB= 36000) NTHETA= 4187(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4482(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 3999(MAXT= 36000) NGRP= 1039(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5130(MAXA= 36000) NBOND= 4003(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 1255(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5163(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5163(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4590(MAXA= 36000) NBOND= 3643(MAXB= 36000) NTHETA= 4035(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5238(MAXA= 36000) NBOND= 4075(MAXB= 36000) NTHETA= 4251(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4767(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1134(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5415(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 1350(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4857(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5505(MAXA= 36000) NBOND= 4253(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 1380(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4857(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 4124(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5505(MAXA= 36000) NBOND= 4253(MAXB= 36000) NTHETA= 4340(MAXT= 36000) NGRP= 1380(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4917 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/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 3 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 1 atoms have been selected out of 4917 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4917 SELRPN: 2 atoms have been selected out of 4917 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/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4917 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 4917 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4917 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4917 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4917 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3240 atoms have been selected out of 4917 SELRPN: 3240 atoms have been selected out of 4917 SELRPN: 3240 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4917 SELRPN: 1677 atoms have been selected out of 4917 SELRPN: 1677 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9720 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12637 exclusions, 4287 interactions(1-4) and 8350 GB exclusions NBONDS: found 473870 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8999.019 grad(E)=17.302 E(BOND)=259.482 E(ANGL)=215.497 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=979.195 E(ELEC)=-11233.205 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9087.065 grad(E)=16.259 E(BOND)=264.272 E(ANGL)=222.571 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=971.066 E(ELEC)=-11324.986 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9209.058 grad(E)=15.877 E(BOND)=345.011 E(ANGL)=339.720 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=946.175 E(ELEC)=-11619.976 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9362.412 grad(E)=15.112 E(BOND)=458.699 E(ANGL)=269.398 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=926.695 E(ELEC)=-11797.216 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9431.652 grad(E)=15.329 E(BOND)=678.768 E(ANGL)=224.325 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=904.670 E(ELEC)=-12019.426 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9646.279 grad(E)=15.065 E(BOND)=717.436 E(ANGL)=227.070 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=906.898 E(ELEC)=-12277.696 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-9779.988 grad(E)=16.259 E(BOND)=993.168 E(ANGL)=247.126 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=924.124 E(ELEC)=-12724.419 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10114.485 grad(E)=18.176 E(BOND)=853.809 E(ANGL)=300.351 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=971.014 E(ELEC)=-13019.671 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10115.010 grad(E)=17.933 E(BOND)=854.365 E(ANGL)=291.182 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=968.172 E(ELEC)=-13008.742 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10486.042 grad(E)=16.364 E(BOND)=811.375 E(ANGL)=280.922 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1014.345 E(ELEC)=-13372.696 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10486.083 grad(E)=16.329 E(BOND)=810.589 E(ANGL)=278.815 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1013.589 E(ELEC)=-13369.088 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10612.719 grad(E)=15.639 E(BOND)=588.811 E(ANGL)=261.096 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1005.716 E(ELEC)=-13248.354 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10621.736 grad(E)=15.088 E(BOND)=621.866 E(ANGL)=242.748 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1006.957 E(ELEC)=-13273.320 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10682.236 grad(E)=14.789 E(BOND)=546.611 E(ANGL)=227.488 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1004.695 E(ELEC)=-13241.043 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10698.940 grad(E)=15.054 E(BOND)=499.135 E(ANGL)=231.693 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1003.204 E(ELEC)=-13212.985 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10757.521 grad(E)=15.301 E(BOND)=439.335 E(ANGL)=310.604 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=988.911 E(ELEC)=-13276.384 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10759.940 grad(E)=15.051 E(BOND)=447.003 E(ANGL)=287.907 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=991.011 E(ELEC)=-13265.873 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10856.974 grad(E)=14.938 E(BOND)=407.446 E(ANGL)=283.614 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=983.548 E(ELEC)=-13311.595 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10946.910 grad(E)=15.720 E(BOND)=420.548 E(ANGL)=287.581 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=979.284 E(ELEC)=-13414.335 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11124.819 grad(E)=16.169 E(BOND)=586.309 E(ANGL)=266.888 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=957.496 E(ELEC)=-13715.524 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11125.293 grad(E)=16.059 E(BOND)=573.806 E(ANGL)=263.863 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=957.759 E(ELEC)=-13700.734 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474161 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11211.621 grad(E)=15.683 E(BOND)=798.592 E(ANGL)=262.154 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=928.253 E(ELEC)=-13980.632 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-11243.321 grad(E)=14.841 E(BOND)=694.801 E(ANGL)=230.501 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=936.453 E(ELEC)=-13885.088 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11281.675 grad(E)=14.675 E(BOND)=652.113 E(ANGL)=231.751 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=932.065 E(ELEC)=-13877.616 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11300.668 grad(E)=14.825 E(BOND)=620.389 E(ANGL)=239.992 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=926.512 E(ELEC)=-13867.573 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-11356.817 grad(E)=15.231 E(BOND)=529.572 E(ANGL)=254.587 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=933.704 E(ELEC)=-13854.692 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11356.849 grad(E)=15.198 E(BOND)=531.293 E(ANGL)=253.345 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=933.489 E(ELEC)=-13854.988 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11438.820 grad(E)=14.951 E(BOND)=497.189 E(ANGL)=255.398 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=951.575 E(ELEC)=-13922.994 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11459.972 grad(E)=15.243 E(BOND)=497.946 E(ANGL)=273.377 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=973.945 E(ELEC)=-13985.253 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-11487.870 grad(E)=16.339 E(BOND)=501.492 E(ANGL)=293.647 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=990.961 E(ELEC)=-14053.982 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-11518.726 grad(E)=14.932 E(BOND)=493.227 E(ANGL)=249.411 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=982.700 E(ELEC)=-14024.075 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-11581.300 grad(E)=14.656 E(BOND)=522.199 E(ANGL)=239.720 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=993.681 E(ELEC)=-14116.912 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-11614.847 grad(E)=15.085 E(BOND)=615.019 E(ANGL)=251.812 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1018.162 E(ELEC)=-14279.852 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-11617.324 grad(E)=14.873 E(BOND)=591.567 E(ANGL)=245.112 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1012.626 E(ELEC)=-14246.641 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474619 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-11679.555 grad(E)=15.020 E(BOND)=698.101 E(ANGL)=246.670 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1053.714 E(ELEC)=-14458.053 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-11680.143 grad(E)=14.942 E(BOND)=685.166 E(ANGL)=244.157 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1049.201 E(ELEC)=-14438.680 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-11756.028 grad(E)=14.953 E(BOND)=634.371 E(ANGL)=239.769 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1091.663 E(ELEC)=-14501.843 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-11757.590 grad(E)=15.118 E(BOND)=630.240 E(ANGL)=244.921 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1099.695 E(ELEC)=-14512.459 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11820.621 grad(E)=14.998 E(BOND)=585.559 E(ANGL)=257.863 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1158.433 E(ELEC)=-14602.489 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-11823.636 grad(E)=14.841 E(BOND)=587.130 E(ANGL)=249.145 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1146.873 E(ELEC)=-14586.796 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | 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 | ------------------------------------------------------------------------------- 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 4917 X-PLOR> vector do (refx=x) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4917 SELRPN: 0 atoms have been selected out of 4917 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14751 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12637 exclusions, 4287 interactions(1-4) and 8350 GB exclusions NBONDS: found 474764 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 =-11823.636 grad(E)=14.841 E(BOND)=587.130 E(ANGL)=249.145 | | E(DIHE)=706.014 E(IMPR)=43.378 E(VDW )=1146.873 E(ELEC)=-14586.796 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=26.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11838.318 grad(E)=14.524 E(BOND)=575.872 E(ANGL)=247.672 | | E(DIHE)=705.968 E(IMPR)=43.313 E(VDW )=1145.095 E(ELEC)=-14586.766 | | E(HARM)=0.001 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=26.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.162 grad(E)=11.740 E(BOND)=487.200 E(ANGL)=235.661 | | E(DIHE)=705.553 E(IMPR)=42.789 E(VDW )=1129.354 E(ELEC)=-14586.491 | | E(HARM)=0.057 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=26.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12169.911 grad(E)=6.301 E(BOND)=361.850 E(ANGL)=209.783 | | E(DIHE)=703.875 E(IMPR)=42.056 E(VDW )=1069.709 E(ELEC)=-14585.330 | | E(HARM)=1.245 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=24.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12269.708 grad(E)=4.507 E(BOND)=333.929 E(ANGL)=199.439 | | E(DIHE)=702.905 E(IMPR)=41.224 E(VDW )=1025.341 E(ELEC)=-14598.923 | | E(HARM)=1.806 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=22.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-12337.221 grad(E)=6.375 E(BOND)=361.793 E(ANGL)=194.291 | | E(DIHE)=701.419 E(IMPR)=33.614 E(VDW )=965.681 E(ELEC)=-14619.449 | | E(HARM)=3.519 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=19.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12509.853 grad(E)=5.205 E(BOND)=337.481 E(ANGL)=179.803 | | E(DIHE)=698.036 E(IMPR)=67.389 E(VDW )=863.728 E(ELEC)=-14683.176 | | E(HARM)=9.511 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=13.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-12519.358 grad(E)=7.070 E(BOND)=368.377 E(ANGL)=189.769 | | E(DIHE)=696.642 E(IMPR)=76.325 E(VDW )=829.260 E(ELEC)=-14709.562 | | E(HARM)=13.378 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=11.134 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-12595.098 grad(E)=9.901 E(BOND)=422.385 E(ANGL)=237.956 | | E(DIHE)=688.554 E(IMPR)=93.352 E(VDW )=719.849 E(ELEC)=-14805.474 | | E(HARM)=36.835 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=5.741 | | 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= 10 ------ stepsize= -0.0003 ----------------------- | Etotal =-12654.467 grad(E)=5.944 E(BOND)=336.631 E(ANGL)=204.956 | | E(DIHE)=691.662 E(IMPR)=85.026 E(VDW )=757.082 E(ELEC)=-14767.944 | | E(HARM)=25.714 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=7.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12756.856 grad(E)=4.982 E(BOND)=304.808 E(ANGL)=202.809 | | E(DIHE)=687.879 E(IMPR)=90.020 E(VDW )=723.003 E(ELEC)=-14810.799 | | E(HARM)=36.250 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=5.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12757.293 grad(E)=4.657 E(BOND)=301.360 E(ANGL)=202.063 | | E(DIHE)=688.104 E(IMPR)=89.626 E(VDW )=724.905 E(ELEC)=-14808.194 | | E(HARM)=35.519 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=6.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12842.716 grad(E)=3.188 E(BOND)=296.267 E(ANGL)=207.287 | | E(DIHE)=685.463 E(IMPR)=91.723 E(VDW )=703.692 E(ELEC)=-14880.988 | | E(HARM)=46.016 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=5.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-12853.470 grad(E)=4.228 E(BOND)=316.110 E(ANGL)=216.020 | | E(DIHE)=684.196 E(IMPR)=93.503 E(VDW )=694.443 E(ELEC)=-14917.676 | | E(HARM)=52.176 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=5.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12925.977 grad(E)=4.490 E(BOND)=353.062 E(ANGL)=212.288 | | E(DIHE)=680.719 E(IMPR)=98.618 E(VDW )=667.483 E(ELEC)=-15014.824 | | E(HARM)=69.400 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=5.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12926.353 grad(E)=4.187 E(BOND)=346.686 E(ANGL)=211.699 | | E(DIHE)=680.936 E(IMPR)=98.163 E(VDW )=669.102 E(ELEC)=-15008.319 | | E(HARM)=68.118 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=5.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-13003.698 grad(E)=3.354 E(BOND)=360.268 E(ANGL)=194.025 | | E(DIHE)=678.973 E(IMPR)=97.079 E(VDW )=652.388 E(ELEC)=-15074.823 | | E(HARM)=80.790 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=5.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-13004.197 grad(E)=3.628 E(BOND)=365.822 E(ANGL)=193.763 | | E(DIHE)=678.820 E(IMPR)=97.148 E(VDW )=651.109 E(ELEC)=-15080.596 | | E(HARM)=82.039 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=5.940 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-13064.420 grad(E)=3.581 E(BOND)=358.893 E(ANGL)=189.411 | | E(DIHE)=678.259 E(IMPR)=96.737 E(VDW )=644.728 E(ELEC)=-15134.938 | | E(HARM)=93.809 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=6.621 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-13064.459 grad(E)=3.674 E(BOND)=359.713 E(ANGL)=189.701 | | E(DIHE)=678.248 E(IMPR)=96.754 E(VDW )=644.599 E(ELEC)=-15136.348 | | E(HARM)=94.149 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=6.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-13118.305 grad(E)=3.683 E(BOND)=317.724 E(ANGL)=186.903 | | E(DIHE)=677.216 E(IMPR)=95.042 E(VDW )=644.467 E(ELEC)=-15156.332 | | E(HARM)=107.016 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=7.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-13118.880 grad(E)=3.320 E(BOND)=317.655 E(ANGL)=185.965 | | E(DIHE)=677.306 E(IMPR)=95.114 E(VDW )=644.340 E(ELEC)=-15154.476 | | E(HARM)=105.682 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=7.400 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-13166.911 grad(E)=3.078 E(BOND)=291.394 E(ANGL)=178.984 | | E(DIHE)=676.749 E(IMPR)=91.726 E(VDW )=646.854 E(ELEC)=-15176.781 | | E(HARM)=114.129 E(CDIH)=1.969 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-13167.304 grad(E)=3.361 E(BOND)=291.953 E(ANGL)=179.141 | | E(DIHE)=676.702 E(IMPR)=91.474 E(VDW )=647.218 E(ELEC)=-15178.984 | | E(HARM)=115.068 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=8.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-13219.965 grad(E)=3.287 E(BOND)=294.632 E(ANGL)=181.186 | | E(DIHE)=675.665 E(IMPR)=91.040 E(VDW )=646.534 E(ELEC)=-15248.271 | | E(HARM)=128.828 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=8.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-13220.297 grad(E)=3.561 E(BOND)=297.629 E(ANGL)=182.428 | | E(DIHE)=675.582 E(IMPR)=91.052 E(VDW )=646.590 E(ELEC)=-15254.232 | | E(HARM)=130.130 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=8.390 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13276.223 grad(E)=3.093 E(BOND)=314.379 E(ANGL)=176.052 | | E(DIHE)=674.212 E(IMPR)=90.131 E(VDW )=642.983 E(ELEC)=-15332.951 | | E(HARM)=148.562 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=8.337 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13276.430 grad(E)=3.280 E(BOND)=317.587 E(ANGL)=176.597 | | E(DIHE)=674.128 E(IMPR)=90.121 E(VDW )=642.865 E(ELEC)=-15338.040 | | E(HARM)=149.867 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=8.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13319.026 grad(E)=3.333 E(BOND)=342.796 E(ANGL)=182.599 | | E(DIHE)=672.934 E(IMPR)=86.501 E(VDW )=644.818 E(ELEC)=-15423.951 | | E(HARM)=165.312 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=8.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13319.416 grad(E)=3.038 E(BOND)=337.557 E(ANGL)=181.338 | | E(DIHE)=673.034 E(IMPR)=86.757 E(VDW )=644.542 E(ELEC)=-15416.458 | | E(HARM)=163.858 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=8.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13357.033 grad(E)=2.979 E(BOND)=349.657 E(ANGL)=188.111 | | E(DIHE)=671.893 E(IMPR)=86.115 E(VDW )=651.270 E(ELEC)=-15490.387 | | E(HARM)=176.573 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=8.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13357.035 grad(E)=2.997 E(BOND)=349.904 E(ANGL)=188.193 | | E(DIHE)=671.886 E(IMPR)=86.115 E(VDW )=651.317 E(ELEC)=-15490.843 | | E(HARM)=176.657 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=8.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13397.704 grad(E)=2.634 E(BOND)=340.730 E(ANGL)=184.390 | | E(DIHE)=670.474 E(IMPR)=84.375 E(VDW )=660.108 E(ELEC)=-15535.135 | | E(HARM)=187.153 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=9.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13398.297 grad(E)=2.962 E(BOND)=342.813 E(ANGL)=185.057 | | E(DIHE)=670.290 E(IMPR)=84.226 E(VDW )=661.428 E(ELEC)=-15541.169 | | E(HARM)=188.728 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=9.096 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13435.457 grad(E)=3.193 E(BOND)=341.572 E(ANGL)=189.288 | | E(DIHE)=668.626 E(IMPR)=82.502 E(VDW )=667.730 E(ELEC)=-15595.915 | | E(HARM)=199.959 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=9.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13435.645 grad(E)=2.977 E(BOND)=339.774 E(ANGL)=188.451 | | E(DIHE)=668.731 E(IMPR)=82.580 E(VDW )=667.245 E(ELEC)=-15592.278 | | E(HARM)=199.135 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=9.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13470.169 grad(E)=2.968 E(BOND)=332.689 E(ANGL)=199.651 | | E(DIHE)=667.512 E(IMPR)=82.548 E(VDW )=670.186 E(ELEC)=-15646.639 | | E(HARM)=212.325 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=10.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13470.370 grad(E)=2.749 E(BOND)=331.267 E(ANGL)=198.333 | | E(DIHE)=667.591 E(IMPR)=82.518 E(VDW )=669.922 E(ELEC)=-15642.786 | | E(HARM)=211.318 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=10.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13504.620 grad(E)=2.440 E(BOND)=315.862 E(ANGL)=200.122 | | E(DIHE)=666.300 E(IMPR)=82.642 E(VDW )=671.402 E(ELEC)=-15676.637 | | E(HARM)=223.555 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=10.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13505.553 grad(E)=2.869 E(BOND)=316.763 E(ANGL)=201.803 | | E(DIHE)=666.062 E(IMPR)=82.747 E(VDW )=671.826 E(ELEC)=-15683.236 | | E(HARM)=226.109 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=10.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14751 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13731.662 grad(E)=2.980 E(BOND)=316.763 E(ANGL)=201.803 | | E(DIHE)=666.062 E(IMPR)=82.747 E(VDW )=671.826 E(ELEC)=-15683.236 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=10.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13740.412 grad(E)=2.294 E(BOND)=313.404 E(ANGL)=200.575 | | E(DIHE)=665.922 E(IMPR)=82.936 E(VDW )=671.371 E(ELEC)=-15686.749 | | E(HARM)=0.006 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=10.426 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13751.697 grad(E)=2.060 E(BOND)=315.244 E(ANGL)=199.653 | | E(DIHE)=665.510 E(IMPR)=83.531 E(VDW )=670.063 E(ELEC)=-15697.302 | | E(HARM)=0.089 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=10.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13766.741 grad(E)=1.535 E(BOND)=314.639 E(ANGL)=193.530 | | E(DIHE)=665.235 E(IMPR)=83.789 E(VDW )=669.827 E(ELEC)=-15704.889 | | E(HARM)=0.205 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=9.864 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13773.941 grad(E)=2.301 E(BOND)=323.332 E(ANGL)=187.914 | | E(DIHE)=664.894 E(IMPR)=84.241 E(VDW )=669.686 E(ELEC)=-15714.913 | | E(HARM)=0.514 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=9.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13796.789 grad(E)=2.425 E(BOND)=333.764 E(ANGL)=182.209 | | E(DIHE)=664.389 E(IMPR)=85.875 E(VDW )=667.745 E(ELEC)=-15742.315 | | E(HARM)=1.583 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=8.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13796.805 grad(E)=2.490 E(BOND)=334.454 E(ANGL)=182.208 | | E(DIHE)=664.377 E(IMPR)=85.928 E(VDW )=667.705 E(ELEC)=-15743.060 | | E(HARM)=1.623 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=8.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13822.413 grad(E)=2.091 E(BOND)=347.568 E(ANGL)=187.759 | | E(DIHE)=663.512 E(IMPR)=88.343 E(VDW )=662.269 E(ELEC)=-15784.781 | | E(HARM)=3.635 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13822.804 grad(E)=2.359 E(BOND)=351.453 E(ANGL)=189.384 | | E(DIHE)=663.398 E(IMPR)=88.750 E(VDW )=661.607 E(ELEC)=-15790.621 | | E(HARM)=4.002 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=8.190 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13847.736 grad(E)=2.168 E(BOND)=347.298 E(ANGL)=196.189 | | E(DIHE)=662.316 E(IMPR)=92.132 E(VDW )=657.616 E(ELEC)=-15819.119 | | E(HARM)=7.275 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13847.859 grad(E)=2.326 E(BOND)=348.280 E(ANGL)=196.994 | | E(DIHE)=662.237 E(IMPR)=92.423 E(VDW )=657.370 E(ELEC)=-15821.269 | | E(HARM)=7.575 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=7.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13872.889 grad(E)=2.481 E(BOND)=330.786 E(ANGL)=204.454 | | E(DIHE)=661.177 E(IMPR)=96.644 E(VDW )=659.356 E(ELEC)=-15846.078 | | E(HARM)=12.477 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=7.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13872.902 grad(E)=2.538 E(BOND)=330.799 E(ANGL)=204.726 | | E(DIHE)=661.153 E(IMPR)=96.750 E(VDW )=659.418 E(ELEC)=-15846.653 | | E(HARM)=12.610 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13900.533 grad(E)=2.234 E(BOND)=312.729 E(ANGL)=218.084 | | E(DIHE)=659.976 E(IMPR)=100.259 E(VDW )=665.308 E(ELEC)=-15884.531 | | E(HARM)=19.335 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=7.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13900.831 grad(E)=2.473 E(BOND)=312.611 E(ANGL)=220.279 | | E(DIHE)=659.843 E(IMPR)=100.693 E(VDW )=666.074 E(ELEC)=-15888.919 | | E(HARM)=20.233 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=7.453 | | 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 475361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13929.443 grad(E)=2.373 E(BOND)=307.232 E(ANGL)=227.294 | | E(DIHE)=658.935 E(IMPR)=103.552 E(VDW )=672.177 E(ELEC)=-15936.316 | | E(HARM)=29.240 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=7.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13929.659 grad(E)=2.587 E(BOND)=308.510 E(ANGL)=228.452 | | E(DIHE)=658.853 E(IMPR)=103.845 E(VDW )=672.821 E(ELEC)=-15940.841 | | E(HARM)=30.210 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=7.313 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13957.697 grad(E)=2.717 E(BOND)=328.547 E(ANGL)=236.907 | | E(DIHE)=658.013 E(IMPR)=105.488 E(VDW )=678.557 E(ELEC)=-16016.220 | | E(HARM)=42.350 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=7.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13957.724 grad(E)=2.634 E(BOND)=327.288 E(ANGL)=236.501 | | E(DIHE)=658.038 E(IMPR)=105.430 E(VDW )=678.366 E(ELEC)=-16013.934 | | E(HARM)=41.944 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=7.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13993.679 grad(E)=2.373 E(BOND)=356.229 E(ANGL)=240.865 | | E(DIHE)=657.018 E(IMPR)=106.728 E(VDW )=684.032 E(ELEC)=-16103.171 | | E(HARM)=55.800 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=7.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13996.648 grad(E)=3.108 E(BOND)=375.149 E(ANGL)=244.444 | | E(DIHE)=656.644 E(IMPR)=107.387 E(VDW )=686.503 E(ELEC)=-16137.671 | | E(HARM)=61.818 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=7.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14038.291 grad(E)=2.851 E(BOND)=394.602 E(ANGL)=243.360 | | E(DIHE)=654.854 E(IMPR)=108.487 E(VDW )=700.004 E(ELEC)=-16234.448 | | E(HARM)=85.782 E(CDIH)=1.277 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14038.482 grad(E)=3.041 E(BOND)=398.092 E(ANGL)=243.752 | | E(DIHE)=654.729 E(IMPR)=108.613 E(VDW )=701.068 E(ELEC)=-16241.559 | | E(HARM)=87.722 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=7.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-14082.136 grad(E)=2.826 E(BOND)=383.696 E(ANGL)=241.701 | | E(DIHE)=653.685 E(IMPR)=109.330 E(VDW )=718.548 E(ELEC)=-16313.426 | | E(HARM)=115.317 E(CDIH)=0.916 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-14082.541 grad(E)=3.103 E(BOND)=385.322 E(ANGL)=242.110 | | E(DIHE)=653.582 E(IMPR)=109.470 E(VDW )=720.536 E(ELEC)=-16321.166 | | E(HARM)=118.545 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14117.858 grad(E)=3.414 E(BOND)=362.857 E(ANGL)=252.324 | | E(DIHE)=652.283 E(IMPR)=109.309 E(VDW )=739.145 E(ELEC)=-16396.724 | | E(HARM)=153.485 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=8.632 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-14119.375 grad(E)=2.796 E(BOND)=361.313 E(ANGL)=249.180 | | E(DIHE)=652.489 E(IMPR)=109.239 E(VDW )=735.794 E(ELEC)=-16383.855 | | E(HARM)=147.166 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=8.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14151.404 grad(E)=2.312 E(BOND)=335.551 E(ANGL)=248.871 | | E(DIHE)=651.251 E(IMPR)=108.806 E(VDW )=743.089 E(ELEC)=-16419.681 | | E(HARM)=171.061 E(CDIH)=0.765 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14151.593 grad(E)=2.493 E(BOND)=335.227 E(ANGL)=249.278 | | E(DIHE)=651.153 E(IMPR)=108.800 E(VDW )=743.757 E(ELEC)=-16422.679 | | E(HARM)=173.164 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=8.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14175.879 grad(E)=2.339 E(BOND)=331.487 E(ANGL)=246.969 | | E(DIHE)=650.682 E(IMPR)=106.719 E(VDW )=748.851 E(ELEC)=-16465.200 | | E(HARM)=194.119 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=9.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14175.940 grad(E)=2.224 E(BOND)=330.749 E(ANGL)=246.884 | | E(DIHE)=650.703 E(IMPR)=106.801 E(VDW )=748.581 E(ELEC)=-16463.160 | | E(HARM)=193.071 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=9.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14196.928 grad(E)=2.152 E(BOND)=338.176 E(ANGL)=246.927 | | E(DIHE)=649.885 E(IMPR)=104.071 E(VDW )=754.181 E(ELEC)=-16509.957 | | E(HARM)=208.585 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=9.966 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14197.035 grad(E)=2.312 E(BOND)=339.882 E(ANGL)=247.176 | | E(DIHE)=649.824 E(IMPR)=103.888 E(VDW )=754.639 E(ELEC)=-16513.553 | | E(HARM)=209.826 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=10.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14220.619 grad(E)=2.001 E(BOND)=346.974 E(ANGL)=241.276 | | E(DIHE)=648.666 E(IMPR)=101.578 E(VDW )=763.055 E(ELEC)=-16560.323 | | E(HARM)=226.034 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=10.746 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14220.924 grad(E)=2.234 E(BOND)=349.705 E(ANGL)=241.097 | | E(DIHE)=648.523 E(IMPR)=101.364 E(VDW )=764.196 E(ELEC)=-16566.310 | | E(HARM)=228.212 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=10.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14236.356 grad(E)=2.489 E(BOND)=361.631 E(ANGL)=237.993 | | E(DIHE)=647.691 E(IMPR)=99.893 E(VDW )=774.435 E(ELEC)=-16615.249 | | E(HARM)=244.532 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=11.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14237.953 grad(E)=1.840 E(BOND)=354.982 E(ANGL)=237.808 | | E(DIHE)=647.878 E(IMPR)=100.122 E(VDW )=771.920 E(ELEC)=-16603.754 | | E(HARM)=240.548 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=11.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14253.222 grad(E)=1.563 E(BOND)=359.759 E(ANGL)=240.260 | | E(DIHE)=647.033 E(IMPR)=99.755 E(VDW )=773.497 E(ELEC)=-16633.499 | | E(HARM)=247.744 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=11.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14255.033 grad(E)=2.132 E(BOND)=366.193 E(ANGL)=242.347 | | E(DIHE)=646.633 E(IMPR)=99.694 E(VDW )=774.406 E(ELEC)=-16647.917 | | E(HARM)=251.401 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=11.164 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14274.917 grad(E)=1.745 E(BOND)=365.877 E(ANGL)=244.691 | | E(DIHE)=645.418 E(IMPR)=100.021 E(VDW )=773.860 E(ELEC)=-16678.084 | | E(HARM)=261.336 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=10.899 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4917 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71722 -13.25397 -1.98162 velocity [A/ps] : 0.01083 -0.01619 -0.00503 ang. mom. [amu A/ps] : -2475.13215 -28897.08951-116657.67159 kin. ener. [Kcal/mol] : 0.11886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71722 -13.25397 -1.98162 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)=-13117.142 E(kin)=1419.111 temperature=96.825 | | Etotal =-14536.254 grad(E)=1.823 E(BOND)=365.877 E(ANGL)=244.691 | | E(DIHE)=645.418 E(IMPR)=100.021 E(VDW )=773.860 E(ELEC)=-16678.084 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=10.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11708.663 E(kin)=1291.044 temperature=88.087 | | Etotal =-12999.708 grad(E)=16.309 E(BOND)=815.710 E(ANGL)=559.231 | | E(DIHE)=645.495 E(IMPR)=120.084 E(VDW )=724.217 E(ELEC)=-16358.963 | | E(HARM)=475.575 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=15.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12243.028 E(kin)=1238.747 temperature=84.518 | | Etotal =-13481.775 grad(E)=13.380 E(BOND)=633.959 E(ANGL)=466.756 | | E(DIHE)=645.026 E(IMPR)=111.853 E(VDW )=784.793 E(ELEC)=-16503.749 | | E(HARM)=363.955 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=13.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=439.803 E(kin)=146.920 temperature=10.024 | | Etotal =358.129 grad(E)=2.318 E(BOND)=81.479 E(ANGL)=70.201 | | E(DIHE)=1.151 E(IMPR)=7.469 E(VDW )=33.111 E(ELEC)=110.524 | | E(HARM)=166.063 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11879.283 E(kin)=1475.728 temperature=100.687 | | Etotal =-13355.011 grad(E)=15.489 E(BOND)=609.218 E(ANGL)=572.357 | | E(DIHE)=650.559 E(IMPR)=133.398 E(VDW )=872.223 E(ELEC)=-16640.958 | | E(HARM)=427.780 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=18.696 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11770.510 E(kin)=1500.511 temperature=102.378 | | Etotal =-13271.021 grad(E)=14.669 E(BOND)=671.696 E(ANGL)=528.410 | | E(DIHE)=647.823 E(IMPR)=129.079 E(VDW )=788.872 E(ELEC)=-16520.882 | | E(HARM)=465.720 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=15.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.124 E(kin)=101.887 temperature=6.952 | | Etotal =118.196 grad(E)=1.522 E(BOND)=71.349 E(ANGL)=51.942 | | E(DIHE)=3.169 E(IMPR)=3.817 E(VDW )=41.313 E(ELEC)=107.235 | | E(HARM)=19.844 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=1.999 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12006.769 E(kin)=1369.629 temperature=93.448 | | Etotal =-13376.398 grad(E)=14.024 E(BOND)=652.827 E(ANGL)=497.583 | | E(DIHE)=646.425 E(IMPR)=120.466 E(VDW )=786.833 E(ELEC)=-16512.315 | | E(HARM)=414.837 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=14.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=393.016 E(kin)=181.971 temperature=12.416 | | Etotal =286.736 grad(E)=2.064 E(BOND)=78.871 E(ANGL)=69.017 | | E(DIHE)=2.764 E(IMPR)=10.458 E(VDW )=37.493 E(ELEC)=109.228 | | E(HARM)=128.741 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=2.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11893.396 E(kin)=1507.453 temperature=102.852 | | Etotal =-13400.849 grad(E)=13.871 E(BOND)=632.743 E(ANGL)=483.471 | | E(DIHE)=653.856 E(IMPR)=130.001 E(VDW )=748.619 E(ELEC)=-16516.296 | | E(HARM)=452.532 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=12.159 | | 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)=-11899.245 E(kin)=1468.977 temperature=100.227 | | Etotal =-13368.222 grad(E)=14.287 E(BOND)=657.141 E(ANGL)=530.957 | | E(DIHE)=653.315 E(IMPR)=126.957 E(VDW )=816.169 E(ELEC)=-16599.786 | | E(HARM)=430.071 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=14.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.892 E(kin)=80.418 temperature=5.487 | | Etotal =76.895 grad(E)=1.116 E(BOND)=60.118 E(ANGL)=35.173 | | E(DIHE)=2.435 E(IMPR)=2.952 E(VDW )=42.399 E(ELEC)=42.436 | | E(HARM)=17.839 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=2.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11970.928 E(kin)=1402.745 temperature=95.708 | | Etotal =-13373.673 grad(E)=14.112 E(BOND)=654.265 E(ANGL)=508.708 | | E(DIHE)=648.721 E(IMPR)=122.630 E(VDW )=796.612 E(ELEC)=-16541.472 | | E(HARM)=419.915 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=14.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=324.988 E(kin)=162.556 temperature=11.091 | | Etotal =238.323 grad(E)=1.809 E(BOND)=73.185 E(ANGL)=61.931 | | E(DIHE)=4.197 E(IMPR)=9.229 E(VDW )=41.565 E(ELEC)=101.264 | | E(HARM)=105.864 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11979.156 E(kin)=1407.328 temperature=96.021 | | Etotal =-13386.484 grad(E)=14.631 E(BOND)=706.667 E(ANGL)=501.283 | | E(DIHE)=649.823 E(IMPR)=122.516 E(VDW )=818.594 E(ELEC)=-16619.441 | | E(HARM)=420.404 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=11.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11942.528 E(kin)=1478.904 temperature=100.904 | | Etotal =-13421.432 grad(E)=14.207 E(BOND)=649.500 E(ANGL)=502.097 | | E(DIHE)=653.172 E(IMPR)=127.374 E(VDW )=792.608 E(ELEC)=-16585.377 | | E(HARM)=424.631 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=12.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.852 E(kin)=57.932 temperature=3.953 | | Etotal =56.027 grad(E)=0.703 E(BOND)=46.270 E(ANGL)=23.272 | | E(DIHE)=3.398 E(IMPR)=2.391 E(VDW )=31.016 E(ELEC)=30.587 | | E(HARM)=9.429 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=1.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11963.828 E(kin)=1421.785 temperature=97.007 | | Etotal =-13385.612 grad(E)=14.136 E(BOND)=653.074 E(ANGL)=507.055 | | E(DIHE)=649.834 E(IMPR)=123.816 E(VDW )=795.611 E(ELEC)=-16552.448 | | E(HARM)=421.094 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=13.975 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=281.928 E(kin)=147.462 temperature=10.061 | | Etotal =209.310 grad(E)=1.606 E(BOND)=67.502 E(ANGL)=54.956 | | E(DIHE)=4.451 E(IMPR)=8.339 E(VDW )=39.233 E(ELEC)=91.028 | | E(HARM)=91.825 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=2.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71377 -13.25702 -1.98283 velocity [A/ps] : -0.01781 0.04268 0.01201 ang. mom. [amu A/ps] : 15036.92034 64719.01047 9641.60907 kin. ener. [Kcal/mol] : 0.67066 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71377 -13.25702 -1.98283 velocity [A/ps] : 0.02465 0.02450 0.01606 ang. mom. [amu A/ps] : -39352.24132 75067.37764 186354.18457 kin. ener. [Kcal/mol] : 0.43068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71377 -13.25702 -1.98283 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)=-10852.288 E(kin)=2954.600 temperature=201.589 | | Etotal =-13806.888 grad(E)=14.342 E(BOND)=706.667 E(ANGL)=501.283 | | E(DIHE)=649.823 E(IMPR)=122.516 E(VDW )=818.594 E(ELEC)=-16619.441 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=11.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8897.427 E(kin)=2759.766 temperature=188.296 | | Etotal =-11657.193 grad(E)=23.724 E(BOND)=1253.440 E(ANGL)=897.505 | | E(DIHE)=644.263 E(IMPR)=147.919 E(VDW )=739.545 E(ELEC)=-16227.943 | | E(HARM)=863.183 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=18.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9675.070 E(kin)=2611.982 temperature=178.213 | | Etotal =-12287.052 grad(E)=21.439 E(BOND)=1071.195 E(ANGL)=782.250 | | E(DIHE)=649.386 E(IMPR)=134.404 E(VDW )=813.161 E(ELEC)=-16439.557 | | E(HARM)=682.993 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=15.524 | | 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)=630.168 E(kin)=180.738 temperature=12.332 | | Etotal =530.420 grad(E)=1.876 E(BOND)=104.569 E(ANGL)=87.878 | | E(DIHE)=2.842 E(IMPR)=8.860 E(VDW )=58.109 E(ELEC)=143.141 | | E(HARM)=292.994 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9011.363 E(kin)=2938.078 temperature=200.462 | | Etotal =-11949.442 grad(E)=23.670 E(BOND)=1084.149 E(ANGL)=926.080 | | E(DIHE)=643.494 E(IMPR)=131.648 E(VDW )=904.657 E(ELEC)=-16431.486 | | E(HARM)=765.521 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=20.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8920.134 E(kin)=2956.167 temperature=201.696 | | Etotal =-11876.301 grad(E)=22.975 E(BOND)=1165.459 E(ANGL)=872.636 | | E(DIHE)=646.160 E(IMPR)=138.684 E(VDW )=826.555 E(ELEC)=-16352.875 | | E(HARM)=805.427 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=17.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.736 E(kin)=101.606 temperature=6.932 | | Etotal =113.390 grad(E)=1.030 E(BOND)=61.813 E(ANGL)=56.684 | | E(DIHE)=2.501 E(IMPR)=5.139 E(VDW )=44.346 E(ELEC)=68.331 | | E(HARM)=25.086 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=2.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9297.602 E(kin)=2784.074 temperature=189.955 | | Etotal =-12081.676 grad(E)=22.207 E(BOND)=1118.327 E(ANGL)=827.443 | | E(DIHE)=647.773 E(IMPR)=136.544 E(VDW )=819.858 E(ELEC)=-16396.216 | | E(HARM)=744.210 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=16.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=584.959 E(kin)=226.077 temperature=15.425 | | Etotal =435.064 grad(E)=1.697 E(BOND)=97.975 E(ANGL)=86.661 | | E(DIHE)=3.125 E(IMPR)=7.552 E(VDW )=52.120 E(ELEC)=120.240 | | E(HARM)=216.760 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=2.637 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8970.243 E(kin)=2919.119 temperature=199.169 | | Etotal =-11889.362 grad(E)=22.950 E(BOND)=1185.380 E(ANGL)=830.591 | | E(DIHE)=648.234 E(IMPR)=134.271 E(VDW )=810.342 E(ELEC)=-16308.648 | | E(HARM)=786.794 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=15.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9021.004 E(kin)=2923.268 temperature=199.452 | | Etotal =-11944.272 grad(E)=22.768 E(BOND)=1154.445 E(ANGL)=852.698 | | E(DIHE)=646.675 E(IMPR)=130.901 E(VDW )=839.433 E(ELEC)=-16352.179 | | E(HARM)=762.317 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=17.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.245 E(kin)=91.076 temperature=6.214 | | Etotal =94.406 grad(E)=0.921 E(BOND)=65.464 E(ANGL)=44.759 | | E(DIHE)=1.278 E(IMPR)=2.591 E(VDW )=31.321 E(ELEC)=51.001 | | E(HARM)=21.625 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9205.402 E(kin)=2830.472 temperature=193.120 | | Etotal =-12035.875 grad(E)=22.394 E(BOND)=1130.366 E(ANGL)=835.861 | | E(DIHE)=647.407 E(IMPR)=134.663 E(VDW )=826.383 E(ELEC)=-16381.537 | | E(HARM)=750.246 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=16.655 | | 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 150 steps ----------------------- | E(kin)+E(total)=495.383 E(kin)=202.841 temperature=13.840 | | Etotal =365.176 grad(E)=1.507 E(BOND)=90.099 E(ANGL)=76.265 | | E(DIHE)=2.706 E(IMPR)=6.880 E(VDW )=47.150 E(ELEC)=104.578 | | E(HARM)=177.629 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=2.788 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9085.322 E(kin)=3037.480 temperature=207.244 | | Etotal =-12122.803 grad(E)=21.752 E(BOND)=1120.738 E(ANGL)=808.058 | | E(DIHE)=649.161 E(IMPR)=135.519 E(VDW )=800.085 E(ELEC)=-16397.377 | | E(HARM)=741.311 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=16.691 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9004.679 E(kin)=2953.655 temperature=201.525 | | Etotal =-11958.335 grad(E)=22.752 E(BOND)=1156.174 E(ANGL)=846.299 | | E(DIHE)=648.891 E(IMPR)=139.419 E(VDW )=805.700 E(ELEC)=-16353.150 | | E(HARM)=780.222 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=14.423 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.972 E(kin)=73.453 temperature=5.012 | | Etotal =82.352 grad(E)=0.729 E(BOND)=50.571 E(ANGL)=34.787 | | E(DIHE)=1.398 E(IMPR)=3.575 E(VDW )=7.240 E(ELEC)=26.526 | | E(HARM)=14.185 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=1.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9155.222 E(kin)=2861.268 temperature=195.221 | | Etotal =-12016.490 grad(E)=22.484 E(BOND)=1136.818 E(ANGL)=838.471 | | E(DIHE)=647.778 E(IMPR)=135.852 E(VDW )=821.212 E(ELEC)=-16374.440 | | E(HARM)=757.740 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=16.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=437.987 E(kin)=187.223 temperature=12.774 | | Etotal =320.684 grad(E)=1.364 E(BOND)=82.780 E(ANGL)=68.449 | | E(DIHE)=2.529 E(IMPR)=6.553 E(VDW )=41.960 E(ELEC)=92.355 | | E(HARM)=154.541 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71447 -13.25569 -1.98222 velocity [A/ps] : 0.00988 0.04353 -0.00565 ang. mom. [amu A/ps] : 115657.11331 54869.22326 97194.79198 kin. ener. [Kcal/mol] : 0.59480 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71447 -13.25569 -1.98222 velocity [A/ps] : -0.04377 0.02071 -0.01904 ang. mom. [amu A/ps] : 74000.52520 -41367.59742 137600.99508 kin. ener. [Kcal/mol] : 0.79524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71447 -13.25569 -1.98222 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)=-8449.638 E(kin)=4414.476 temperature=301.195 | | Etotal =-12864.113 grad(E)=21.352 E(BOND)=1120.738 E(ANGL)=808.058 | | E(DIHE)=649.161 E(IMPR)=135.519 E(VDW )=800.085 E(ELEC)=-16397.377 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=16.691 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5914.717 E(kin)=4263.029 temperature=290.862 | | Etotal =-10177.746 grad(E)=29.139 E(BOND)=1738.745 E(ANGL)=1209.797 | | E(DIHE)=644.128 E(IMPR)=155.635 E(VDW )=686.725 E(ELEC)=-15846.589 | | E(HARM)=1200.962 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=24.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6966.331 E(kin)=3981.712 temperature=271.668 | | Etotal =-10948.043 grad(E)=27.106 E(BOND)=1519.353 E(ANGL)=1133.180 | | E(DIHE)=647.505 E(IMPR)=141.749 E(VDW )=774.254 E(ELEC)=-16151.865 | | E(HARM)=960.423 E(CDIH)=5.434 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=836.411 E(kin)=215.335 temperature=14.692 | | Etotal =725.396 grad(E)=1.729 E(BOND)=127.469 E(ANGL)=107.718 | | E(DIHE)=2.517 E(IMPR)=7.653 E(VDW )=52.095 E(ELEC)=180.350 | | E(HARM)=405.345 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5958.002 E(kin)=4389.184 temperature=299.470 | | Etotal =-10347.186 grad(E)=29.591 E(BOND)=1649.513 E(ANGL)=1275.030 | | E(DIHE)=658.585 E(IMPR)=153.256 E(VDW )=913.922 E(ELEC)=-16138.170 | | E(HARM)=1110.232 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=24.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5903.586 E(kin)=4408.868 temperature=300.813 | | Etotal =-10312.454 grad(E)=28.888 E(BOND)=1672.417 E(ANGL)=1220.130 | | E(DIHE)=652.947 E(IMPR)=155.906 E(VDW )=801.494 E(ELEC)=-15971.080 | | E(HARM)=1130.773 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=18.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.564 E(kin)=91.509 temperature=6.244 | | Etotal =95.526 grad(E)=0.916 E(BOND)=52.548 E(ANGL)=53.898 | | E(DIHE)=4.477 E(IMPR)=1.837 E(VDW )=60.289 E(ELEC)=97.654 | | E(HARM)=22.840 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6434.959 E(kin)=4195.290 temperature=286.240 | | Etotal =-10630.249 grad(E)=27.997 E(BOND)=1595.885 E(ANGL)=1176.655 | | E(DIHE)=650.226 E(IMPR)=148.828 E(VDW )=787.874 E(ELEC)=-16061.472 | | E(HARM)=1045.598 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=20.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=795.238 E(kin)=270.162 temperature=18.433 | | Etotal =607.170 grad(E)=1.646 E(BOND)=123.943 E(ANGL)=95.625 | | E(DIHE)=4.538 E(IMPR)=9.004 E(VDW )=57.964 E(ELEC)=170.886 | | E(HARM)=299.446 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=4.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6050.348 E(kin)=4399.338 temperature=300.162 | | Etotal =-10449.686 grad(E)=28.514 E(BOND)=1631.639 E(ANGL)=1199.324 | | E(DIHE)=662.801 E(IMPR)=152.714 E(VDW )=792.164 E(ELEC)=-16034.015 | | E(HARM)=1117.131 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=21.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6032.445 E(kin)=4410.816 temperature=300.946 | | Etotal =-10443.261 grad(E)=28.625 E(BOND)=1647.086 E(ANGL)=1199.343 | | E(DIHE)=659.483 E(IMPR)=149.458 E(VDW )=842.944 E(ELEC)=-16050.099 | | E(HARM)=1082.719 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=19.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.604 E(kin)=65.214 temperature=4.449 | | Etotal =66.292 grad(E)=0.596 E(BOND)=46.912 E(ANGL)=43.403 | | E(DIHE)=2.686 E(IMPR)=2.877 E(VDW )=43.458 E(ELEC)=39.749 | | E(HARM)=19.254 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6300.787 E(kin)=4267.132 temperature=291.142 | | Etotal =-10567.919 grad(E)=28.206 E(BOND)=1612.952 E(ANGL)=1184.218 | | E(DIHE)=653.312 E(IMPR)=149.038 E(VDW )=806.230 E(ELEC)=-16057.681 | | E(HARM)=1057.972 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=20.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=676.761 E(kin)=245.761 temperature=16.768 | | Etotal =504.980 grad(E)=1.418 E(BOND)=107.505 E(ANGL)=82.695 | | E(DIHE)=5.931 E(IMPR)=7.543 E(VDW )=59.526 E(ELEC)=141.504 | | E(HARM)=245.374 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=4.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6096.803 E(kin)=4529.291 temperature=309.029 | | Etotal =-10626.094 grad(E)=27.366 E(BOND)=1567.719 E(ANGL)=1111.837 | | E(DIHE)=661.161 E(IMPR)=142.871 E(VDW )=837.701 E(ELEC)=-16017.473 | | E(HARM)=1039.088 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=18.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6031.243 E(kin)=4407.548 temperature=300.723 | | Etotal =-10438.791 grad(E)=28.655 E(BOND)=1649.156 E(ANGL)=1193.025 | | E(DIHE)=663.378 E(IMPR)=146.125 E(VDW )=785.280 E(ELEC)=-16012.638 | | E(HARM)=1109.987 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=18.496 | | 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)=25.954 E(kin)=70.382 temperature=4.802 | | Etotal =79.352 grad(E)=0.705 E(BOND)=45.262 E(ANGL)=39.698 | | E(DIHE)=1.770 E(IMPR)=5.332 E(VDW )=23.974 E(ELEC)=28.601 | | E(HARM)=38.324 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6233.401 E(kin)=4302.236 temperature=293.537 | | Etotal =-10535.637 grad(E)=28.318 E(BOND)=1622.003 E(ANGL)=1186.420 | | E(DIHE)=655.828 E(IMPR)=148.310 E(VDW )=800.993 E(ELEC)=-16046.420 | | E(HARM)=1070.975 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=19.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=597.742 E(kin)=224.130 temperature=15.292 | | Etotal =442.667 grad(E)=1.293 E(BOND)=97.088 E(ANGL)=74.414 | | E(DIHE)=6.795 E(IMPR)=7.168 E(VDW )=53.698 E(ELEC)=124.910 | | E(HARM)=214.548 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=3.867 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71450 -13.25059 -1.97974 velocity [A/ps] : 0.06823 -0.02524 -0.01422 ang. mom. [amu A/ps] : 65191.87452-151202.06397-145580.81722 kin. ener. [Kcal/mol] : 1.61422 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71450 -13.25059 -1.97974 velocity [A/ps] : 0.03812 0.01563 0.01659 ang. mom. [amu A/ps] :-158596.44379 24623.84705 54621.05118 kin. ener. [Kcal/mol] : 0.57974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71450 -13.25059 -1.97974 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)=-5861.017 E(kin)=5804.165 temperature=396.012 | | Etotal =-11665.182 grad(E)=26.875 E(BOND)=1567.719 E(ANGL)=1111.837 | | E(DIHE)=661.161 E(IMPR)=142.871 E(VDW )=837.701 E(ELEC)=-16017.473 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=18.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2870.655 E(kin)=5740.036 temperature=391.637 | | Etotal =-8610.690 grad(E)=33.738 E(BOND)=2185.253 E(ANGL)=1574.841 | | E(DIHE)=662.454 E(IMPR)=164.524 E(VDW )=700.230 E(ELEC)=-15557.051 | | E(HARM)=1631.592 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=23.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4142.064 E(kin)=5373.099 temperature=366.601 | | Etotal =-9515.162 grad(E)=31.939 E(BOND)=1978.789 E(ANGL)=1430.543 | | E(DIHE)=664.508 E(IMPR)=154.084 E(VDW )=832.700 E(ELEC)=-15844.686 | | E(HARM)=1238.266 E(CDIH)=8.620 E(NCS )=0.000 E(NOE )=22.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=994.446 E(kin)=232.278 temperature=15.848 | | Etotal =878.858 grad(E)=1.720 E(BOND)=147.041 E(ANGL)=107.485 | | E(DIHE)=4.124 E(IMPR)=10.099 E(VDW )=92.827 E(ELEC)=192.916 | | E(HARM)=551.649 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=2.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2995.244 E(kin)=5827.116 temperature=397.578 | | Etotal =-8822.360 grad(E)=34.608 E(BOND)=2171.649 E(ANGL)=1659.480 | | E(DIHE)=663.164 E(IMPR)=155.223 E(VDW )=887.026 E(ELEC)=-15797.784 | | E(HARM)=1408.244 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=27.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2873.846 E(kin)=5887.763 temperature=401.716 | | Etotal =-8761.610 grad(E)=33.861 E(BOND)=2172.821 E(ANGL)=1554.306 | | E(DIHE)=664.392 E(IMPR)=165.267 E(VDW )=790.508 E(ELEC)=-15620.334 | | E(HARM)=1479.548 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=24.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.564 E(kin)=79.967 temperature=5.456 | | Etotal =108.114 grad(E)=0.616 E(BOND)=57.673 E(ANGL)=61.740 | | E(DIHE)=1.784 E(IMPR)=6.502 E(VDW )=55.378 E(ELEC)=88.893 | | E(HARM)=57.068 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=3.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3507.955 E(kin)=5630.431 temperature=384.159 | | Etotal =-9138.386 grad(E)=32.900 E(BOND)=2075.805 E(ANGL)=1492.425 | | E(DIHE)=664.450 E(IMPR)=159.675 E(VDW )=811.604 E(ELEC)=-15732.510 | | E(HARM)=1358.907 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=23.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=947.741 E(kin)=310.473 temperature=21.183 | | Etotal =730.753 grad(E)=1.610 E(BOND)=147.938 E(ANGL)=107.293 | | E(DIHE)=3.178 E(IMPR)=10.168 E(VDW )=79.289 E(ELEC)=187.464 | | E(HARM)=410.293 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=3.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2906.597 E(kin)=5818.365 temperature=396.981 | | Etotal =-8724.962 grad(E)=33.995 E(BOND)=2147.183 E(ANGL)=1539.385 | | E(DIHE)=660.378 E(IMPR)=170.313 E(VDW )=823.080 E(ELEC)=-15537.513 | | E(HARM)=1435.125 E(CDIH)=13.330 E(NCS )=0.000 E(NOE )=23.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3001.880 E(kin)=5846.163 temperature=398.878 | | Etotal =-8848.043 grad(E)=33.688 E(BOND)=2146.836 E(ANGL)=1553.024 | | E(DIHE)=662.886 E(IMPR)=161.773 E(VDW )=833.975 E(ELEC)=-15635.875 | | E(HARM)=1395.248 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=24.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.712 E(kin)=85.516 temperature=5.835 | | Etotal =103.454 grad(E)=0.766 E(BOND)=54.401 E(ANGL)=62.343 | | E(DIHE)=3.296 E(IMPR)=5.304 E(VDW )=29.376 E(ELEC)=67.847 | | E(HARM)=31.073 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=2.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3339.263 E(kin)=5702.342 temperature=389.065 | | Etotal =-9041.605 grad(E)=33.163 E(BOND)=2099.482 E(ANGL)=1512.624 | | E(DIHE)=663.928 E(IMPR)=160.374 E(VDW )=819.061 E(ELEC)=-15700.298 | | E(HARM)=1371.020 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=23.728 | | 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 150 steps ----------------------- | E(kin)+E(total)=810.160 E(kin)=277.565 temperature=18.938 | | Etotal =615.062 grad(E)=1.436 E(BOND)=129.221 E(ANGL)=98.925 | | E(DIHE)=3.301 E(IMPR)=8.904 E(VDW )=67.750 E(ELEC)=164.432 | | E(HARM)=335.920 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=3.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2981.524 E(kin)=6043.507 temperature=412.342 | | Etotal =-9025.030 grad(E)=32.605 E(BOND)=2089.237 E(ANGL)=1472.719 | | E(DIHE)=662.825 E(IMPR)=173.034 E(VDW )=807.455 E(ELEC)=-15641.299 | | E(HARM)=1368.089 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=28.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2916.597 E(kin)=5879.814 temperature=401.174 | | Etotal =-8796.410 grad(E)=33.725 E(BOND)=2148.147 E(ANGL)=1545.625 | | E(DIHE)=667.760 E(IMPR)=184.466 E(VDW )=807.181 E(ELEC)=-15618.629 | | E(HARM)=1430.815 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=28.446 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.739 E(kin)=81.609 temperature=5.568 | | Etotal =88.081 grad(E)=0.670 E(BOND)=58.831 E(ANGL)=54.576 | | E(DIHE)=5.471 E(IMPR)=8.435 E(VDW )=16.032 E(ELEC)=37.677 | | E(HARM)=21.092 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=4.683 | | 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)=-3233.597 E(kin)=5746.710 temperature=392.092 | | Etotal =-8980.306 grad(E)=33.303 E(BOND)=2111.648 E(ANGL)=1520.875 | | E(DIHE)=664.886 E(IMPR)=166.397 E(VDW )=816.091 E(ELEC)=-15679.881 | | E(HARM)=1385.969 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=24.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=725.171 E(kin)=255.641 temperature=17.442 | | Etotal =544.920 grad(E)=1.311 E(BOND)=117.614 E(ANGL)=91.041 | | E(DIHE)=4.291 E(IMPR)=13.641 E(VDW )=59.441 E(ELEC)=147.932 | | E(HARM)=292.256 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71190 -13.25232 -1.98294 velocity [A/ps] : 0.00010 -0.02231 0.03764 ang. mom. [amu A/ps] : 235284.68556 9817.04383 -72211.58103 kin. ener. [Kcal/mol] : 0.56257 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1929 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71190 -13.25232 -1.98294 velocity [A/ps] : -0.00341 -0.04865 0.02127 ang. mom. [amu A/ps] : -49270.83580 73752.33464-367982.31909 kin. ener. [Kcal/mol] : 0.83182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71190 -13.25232 -1.98294 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)=-3099.619 E(kin)=7293.500 temperature=497.628 | | Etotal =-10393.119 grad(E)=32.079 E(BOND)=2089.237 E(ANGL)=1472.719 | | E(DIHE)=662.825 E(IMPR)=173.034 E(VDW )=807.455 E(ELEC)=-15641.299 | | E(HARM)=0.000 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=28.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=259.374 E(kin)=7186.911 temperature=490.356 | | Etotal =-6927.538 grad(E)=38.533 E(BOND)=2741.556 E(ANGL)=1925.366 | | E(DIHE)=670.483 E(IMPR)=186.150 E(VDW )=645.932 E(ELEC)=-15052.191 | | E(HARM)=1917.167 E(CDIH)=9.519 E(NCS )=0.000 E(NOE )=28.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1231.049 E(kin)=6777.114 temperature=462.396 | | Etotal =-8008.163 grad(E)=36.623 E(BOND)=2487.925 E(ANGL)=1783.416 | | E(DIHE)=666.741 E(IMPR)=179.642 E(VDW )=750.573 E(ELEC)=-15355.222 | | E(HARM)=1436.031 E(CDIH)=11.693 E(NCS )=0.000 E(NOE )=31.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1118.911 E(kin)=242.621 temperature=16.554 | | Etotal =1018.125 grad(E)=1.667 E(BOND)=161.960 E(ANGL)=126.798 | | E(DIHE)=5.054 E(IMPR)=9.942 E(VDW )=100.091 E(ELEC)=220.231 | | E(HARM)=648.161 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=3.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=156.920 E(kin)=7241.380 temperature=494.072 | | Etotal =-7084.460 grad(E)=39.523 E(BOND)=2691.183 E(ANGL)=2096.731 | | E(DIHE)=674.138 E(IMPR)=165.637 E(VDW )=829.597 E(ELEC)=-15300.497 | | E(HARM)=1726.810 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=23.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=247.136 E(kin)=7348.957 temperature=501.412 | | Etotal =-7101.821 grad(E)=38.648 E(BOND)=2719.066 E(ANGL)=1932.126 | | E(DIHE)=672.484 E(IMPR)=173.913 E(VDW )=700.352 E(ELEC)=-15101.796 | | E(HARM)=1762.958 E(CDIH)=12.448 E(NCS )=0.000 E(NOE )=26.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.907 E(kin)=84.333 temperature=5.754 | | Etotal =109.497 grad(E)=0.611 E(BOND)=65.235 E(ANGL)=62.716 | | E(DIHE)=4.144 E(IMPR)=9.201 E(VDW )=50.675 E(ELEC)=78.727 | | E(HARM)=61.655 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=6.161 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-491.957 E(kin)=7063.035 temperature=481.904 | | Etotal =-7554.992 grad(E)=37.635 E(BOND)=2603.495 E(ANGL)=1857.771 | | E(DIHE)=669.613 E(IMPR)=176.778 E(VDW )=725.462 E(ELEC)=-15228.509 | | E(HARM)=1599.495 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=28.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1083.702 E(kin)=338.733 temperature=23.111 | | Etotal =854.194 grad(E)=1.613 E(BOND)=169.115 E(ANGL)=124.636 | | E(DIHE)=5.441 E(IMPR)=9.998 E(VDW )=83.208 E(ELEC)=208.341 | | E(HARM)=488.546 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=95.114 E(kin)=7315.445 temperature=499.125 | | Etotal =-7220.331 grad(E)=38.520 E(BOND)=2653.635 E(ANGL)=1923.934 | | E(DIHE)=673.365 E(IMPR)=175.839 E(VDW )=697.199 E(ELEC)=-15119.678 | | E(HARM)=1738.741 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=32.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=95.196 E(kin)=7338.475 temperature=500.697 | | Etotal =-7243.279 grad(E)=38.394 E(BOND)=2689.844 E(ANGL)=1917.461 | | E(DIHE)=673.500 E(IMPR)=170.867 E(VDW )=835.770 E(ELEC)=-15299.793 | | E(HARM)=1727.874 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=31.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.943 E(kin)=80.649 temperature=5.503 | | Etotal =81.306 grad(E)=0.627 E(BOND)=50.793 E(ANGL)=62.977 | | E(DIHE)=2.023 E(IMPR)=3.664 E(VDW )=55.859 E(ELEC)=77.777 | | E(HARM)=15.639 E(CDIH)=4.304 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-296.239 E(kin)=7154.849 temperature=488.168 | | Etotal =-7451.088 grad(E)=37.888 E(BOND)=2632.278 E(ANGL)=1877.668 | | E(DIHE)=670.908 E(IMPR)=174.807 E(VDW )=762.232 E(ELEC)=-15252.270 | | E(HARM)=1642.288 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=29.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=927.303 E(kin)=309.064 temperature=21.087 | | Etotal =714.302 grad(E)=1.412 E(BOND)=146.913 E(ANGL)=111.669 | | E(DIHE)=4.946 E(IMPR)=8.881 E(VDW )=91.432 E(ELEC)=179.117 | | E(HARM)=403.562 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=5.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=11.236 E(kin)=7548.935 temperature=515.056 | | Etotal =-7537.699 grad(E)=37.196 E(BOND)=2654.148 E(ANGL)=1789.437 | | E(DIHE)=670.685 E(IMPR)=185.205 E(VDW )=727.085 E(ELEC)=-15227.057 | | E(HARM)=1612.476 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=36.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=66.272 E(kin)=7347.184 temperature=501.291 | | Etotal =-7280.912 grad(E)=38.261 E(BOND)=2679.139 E(ANGL)=1904.477 | | E(DIHE)=673.236 E(IMPR)=187.402 E(VDW )=735.841 E(ELEC)=-15221.231 | | E(HARM)=1722.029 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=27.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.736 E(kin)=83.508 temperature=5.698 | | Etotal =88.533 grad(E)=0.687 E(BOND)=62.923 E(ANGL)=52.725 | | E(DIHE)=2.485 E(IMPR)=5.131 E(VDW )=25.319 E(ELEC)=55.115 | | E(HARM)=36.057 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-205.611 E(kin)=7202.932 temperature=491.449 | | Etotal =-7408.544 grad(E)=37.982 E(BOND)=2643.993 E(ANGL)=1884.370 | | E(DIHE)=671.490 E(IMPR)=177.956 E(VDW )=755.634 E(ELEC)=-15244.510 | | E(HARM)=1662.223 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=29.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=818.294 E(kin)=283.408 temperature=19.337 | | Etotal =624.548 grad(E)=1.280 E(BOND)=132.624 E(ANGL)=100.907 | | E(DIHE)=4.572 E(IMPR)=9.771 E(VDW )=80.998 E(ELEC)=158.121 | | E(HARM)=351.659 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=5.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.01007 0.01260 0.00503 ang. mom. [amu A/ps] :-179798.48339 -52236.91360 55533.00448 kin. ener. [Kcal/mol] : 0.08390 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: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4917 SELRPN: 0 atoms have been selected out of 4917 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.05130 -0.03396 0.03787 ang. mom. [amu A/ps] : -5107.40440 351083.60455 -54810.62693 kin. ener. [Kcal/mol] : 1.53346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 12637 exclusions, 4287 interactions(1-4) and 8350 GB exclusions NBONDS: found 477994 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)=-424.950 E(kin)=7383.854 temperature=503.793 | | Etotal =-7808.804 grad(E)=36.792 E(BOND)=2654.148 E(ANGL)=1789.437 | | E(DIHE)=2012.056 E(IMPR)=185.205 E(VDW )=727.085 E(ELEC)=-15227.057 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=36.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-330.435 E(kin)=7301.587 temperature=498.180 | | Etotal =-7632.022 grad(E)=37.394 E(BOND)=2624.166 E(ANGL)=2022.574 | | E(DIHE)=1697.659 E(IMPR)=197.115 E(VDW )=645.542 E(ELEC)=-14873.538 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=44.490 | | 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)=-356.036 E(kin)=7315.556 temperature=499.133 | | Etotal =-7671.592 grad(E)=37.123 E(BOND)=2544.919 E(ANGL)=1968.814 | | E(DIHE)=1833.114 E(IMPR)=193.812 E(VDW )=779.432 E(ELEC)=-15042.642 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=38.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.983 E(kin)=91.042 temperature=6.212 | | Etotal =113.253 grad(E)=0.635 E(BOND)=54.963 E(ANGL)=68.608 | | E(DIHE)=91.421 E(IMPR)=7.101 E(VDW )=63.932 E(ELEC)=139.046 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-517.089 E(kin)=7215.072 temperature=492.277 | | Etotal =-7732.160 grad(E)=37.987 E(BOND)=2559.511 E(ANGL)=2096.627 | | E(DIHE)=1636.812 E(IMPR)=211.730 E(VDW )=458.358 E(ELEC)=-14728.228 | | E(HARM)=0.000 E(CDIH)=7.455 E(NCS )=0.000 E(NOE )=25.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-490.717 E(kin)=7352.383 temperature=501.646 | | Etotal =-7843.101 grad(E)=36.953 E(BOND)=2496.845 E(ANGL)=2014.061 | | E(DIHE)=1648.695 E(IMPR)=202.933 E(VDW )=511.968 E(ELEC)=-14761.109 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=30.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.044 E(kin)=74.156 temperature=5.060 | | Etotal =82.523 grad(E)=0.565 E(BOND)=44.547 E(ANGL)=60.799 | | E(DIHE)=12.665 E(IMPR)=6.159 E(VDW )=57.207 E(ELEC)=56.876 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=5.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-423.377 E(kin)=7333.969 temperature=500.389 | | Etotal =-7757.346 grad(E)=37.038 E(BOND)=2520.882 E(ANGL)=1991.437 | | E(DIHE)=1740.905 E(IMPR)=198.372 E(VDW )=645.700 E(ELEC)=-14901.875 | | E(HARM)=0.000 E(CDIH)=12.494 E(NCS )=0.000 E(NOE )=34.738 | | 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 100 steps ----------------------- | E(kin)+E(total)=98.970 E(kin)=85.047 temperature=5.803 | | Etotal =131.042 grad(E)=0.607 E(BOND)=55.502 E(ANGL)=68.656 | | E(DIHE)=112.968 E(IMPR)=8.061 E(VDW )=146.848 E(ELEC)=176.350 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=6.819 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-751.398 E(kin)=7381.683 temperature=503.645 | | Etotal =-8133.081 grad(E)=37.213 E(BOND)=2423.649 E(ANGL)=2080.520 | | E(DIHE)=1599.346 E(IMPR)=209.743 E(VDW )=528.284 E(ELEC)=-15040.288 | | E(HARM)=0.000 E(CDIH)=23.610 E(NCS )=0.000 E(NOE )=42.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-603.304 E(kin)=7361.538 temperature=502.270 | | Etotal =-7964.842 grad(E)=36.842 E(BOND)=2479.235 E(ANGL)=2036.320 | | E(DIHE)=1612.879 E(IMPR)=208.090 E(VDW )=504.901 E(ELEC)=-14858.382 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=37.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.386 E(kin)=74.251 temperature=5.066 | | Etotal =123.253 grad(E)=0.656 E(BOND)=46.447 E(ANGL)=68.471 | | E(DIHE)=8.998 E(IMPR)=4.989 E(VDW )=30.010 E(ELEC)=95.495 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=5.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-483.353 E(kin)=7343.159 temperature=501.016 | | Etotal =-7826.511 grad(E)=36.973 E(BOND)=2507.000 E(ANGL)=2006.398 | | E(DIHE)=1698.229 E(IMPR)=201.612 E(VDW )=598.767 E(ELEC)=-14887.378 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=35.632 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.439 E(kin)=82.635 temperature=5.638 | | Etotal =161.491 grad(E)=0.631 E(BOND)=56.198 E(ANGL)=71.783 | | E(DIHE)=110.350 E(IMPR)=8.521 E(VDW )=138.137 E(ELEC)=155.541 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=6.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1034.642 E(kin)=7386.603 temperature=503.980 | | Etotal =-8421.245 grad(E)=36.098 E(BOND)=2385.326 E(ANGL)=2018.035 | | E(DIHE)=1557.382 E(IMPR)=221.968 E(VDW )=579.622 E(ELEC)=-15235.672 | | E(HARM)=0.000 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=40.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-924.650 E(kin)=7361.842 temperature=502.291 | | Etotal =-8286.492 grad(E)=36.474 E(BOND)=2438.967 E(ANGL)=2016.167 | | E(DIHE)=1565.399 E(IMPR)=213.779 E(VDW )=576.237 E(ELEC)=-15156.297 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=42.821 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.898 E(kin)=53.841 temperature=3.674 | | Etotal =85.307 grad(E)=0.492 E(BOND)=42.320 E(ANGL)=54.519 | | E(DIHE)=20.553 E(IMPR)=7.623 E(VDW )=25.179 E(ELEC)=77.834 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=3.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-593.677 E(kin)=7347.829 temperature=501.335 | | Etotal =-7941.507 grad(E)=36.848 E(BOND)=2489.991 E(ANGL)=2008.840 | | E(DIHE)=1665.022 E(IMPR)=204.653 E(VDW )=593.135 E(ELEC)=-14954.607 | | E(HARM)=0.000 E(CDIH)=14.030 E(NCS )=0.000 E(NOE )=37.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.072 E(kin)=76.887 temperature=5.246 | | Etotal =247.084 grad(E)=0.637 E(BOND)=60.698 E(ANGL)=68.012 | | E(DIHE)=112.012 E(IMPR)=9.835 E(VDW )=120.686 E(ELEC)=182.260 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=6.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1281.029 E(kin)=7374.066 temperature=503.125 | | Etotal =-8655.095 grad(E)=35.667 E(BOND)=2411.824 E(ANGL)=1945.857 | | E(DIHE)=1596.068 E(IMPR)=221.188 E(VDW )=575.745 E(ELEC)=-15465.198 | | E(HARM)=0.000 E(CDIH)=13.577 E(NCS )=0.000 E(NOE )=45.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1147.356 E(kin)=7357.871 temperature=502.020 | | Etotal =-8505.227 grad(E)=36.127 E(BOND)=2401.957 E(ANGL)=2038.896 | | E(DIHE)=1583.517 E(IMPR)=218.679 E(VDW )=566.477 E(ELEC)=-15375.810 | | E(HARM)=0.000 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=47.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.996 E(kin)=53.634 temperature=3.659 | | Etotal =92.399 grad(E)=0.482 E(BOND)=37.130 E(ANGL)=49.599 | | E(DIHE)=10.379 E(IMPR)=5.106 E(VDW )=25.207 E(ELEC)=88.523 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=3.928 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-704.413 E(kin)=7349.838 temperature=501.472 | | Etotal =-8054.251 grad(E)=36.704 E(BOND)=2472.384 E(ANGL)=2014.851 | | E(DIHE)=1648.721 E(IMPR)=207.459 E(VDW )=587.803 E(ELEC)=-15038.848 | | E(HARM)=0.000 E(CDIH)=13.995 E(NCS )=0.000 E(NOE )=39.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=299.549 E(kin)=72.944 temperature=4.977 | | Etotal =318.422 grad(E)=0.674 E(BOND)=66.807 E(ANGL)=65.856 | | E(DIHE)=105.460 E(IMPR)=10.681 E(VDW )=109.054 E(ELEC)=237.756 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=7.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1262.350 E(kin)=7366.058 temperature=502.579 | | Etotal =-8628.408 grad(E)=35.517 E(BOND)=2405.786 E(ANGL)=1950.064 | | E(DIHE)=1597.451 E(IMPR)=211.352 E(VDW )=573.226 E(ELEC)=-15414.217 | | E(HARM)=0.000 E(CDIH)=18.215 E(NCS )=0.000 E(NOE )=29.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1281.793 E(kin)=7324.427 temperature=499.738 | | Etotal =-8606.221 grad(E)=35.982 E(BOND)=2388.016 E(ANGL)=2031.818 | | E(DIHE)=1591.037 E(IMPR)=210.316 E(VDW )=565.093 E(ELEC)=-15448.020 | | E(HARM)=0.000 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=39.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.787 E(kin)=47.888 temperature=3.267 | | Etotal =53.154 grad(E)=0.389 E(BOND)=38.071 E(ANGL)=41.386 | | E(DIHE)=8.188 E(IMPR)=5.910 E(VDW )=17.268 E(ELEC)=25.369 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=6.876 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-800.643 E(kin)=7345.603 temperature=501.183 | | Etotal =-8146.246 grad(E)=36.584 E(BOND)=2458.323 E(ANGL)=2017.679 | | E(DIHE)=1639.107 E(IMPR)=207.935 E(VDW )=584.018 E(ELEC)=-15107.043 | | E(HARM)=0.000 E(CDIH)=14.347 E(NCS )=0.000 E(NOE )=39.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=348.063 E(kin)=70.042 temperature=4.779 | | Etotal =356.764 grad(E)=0.690 E(BOND)=70.352 E(ANGL)=62.766 | | E(DIHE)=98.699 E(IMPR)=10.101 E(VDW )=100.160 E(ELEC)=265.456 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=7.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1440.329 E(kin)=7359.977 temperature=502.164 | | Etotal =-8800.306 grad(E)=35.164 E(BOND)=2376.012 E(ANGL)=1959.577 | | E(DIHE)=1601.022 E(IMPR)=212.024 E(VDW )=567.591 E(ELEC)=-15568.402 | | E(HARM)=0.000 E(CDIH)=18.761 E(NCS )=0.000 E(NOE )=33.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1331.230 E(kin)=7349.868 temperature=501.474 | | Etotal =-8681.097 grad(E)=35.920 E(BOND)=2376.929 E(ANGL)=2023.028 | | E(DIHE)=1594.875 E(IMPR)=211.478 E(VDW )=560.847 E(ELEC)=-15497.037 | | E(HARM)=0.000 E(CDIH)=18.417 E(NCS )=0.000 E(NOE )=30.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.075 E(kin)=50.451 temperature=3.442 | | Etotal =90.656 grad(E)=0.476 E(BOND)=40.402 E(ANGL)=36.442 | | E(DIHE)=8.191 E(IMPR)=3.864 E(VDW )=18.489 E(ELEC)=43.087 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=4.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-876.441 E(kin)=7346.212 temperature=501.225 | | Etotal =-8222.653 grad(E)=36.489 E(BOND)=2446.695 E(ANGL)=2018.443 | | E(DIHE)=1632.788 E(IMPR)=208.441 E(VDW )=580.708 E(ELEC)=-15162.757 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=38.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=372.874 E(kin)=67.608 temperature=4.613 | | Etotal =381.182 grad(E)=0.703 E(BOND)=72.710 E(ANGL)=59.750 | | E(DIHE)=92.731 E(IMPR)=9.546 E(VDW )=93.346 E(ELEC)=281.584 | | E(HARM)=0.000 E(CDIH)=4.488 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 520248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1600.262 E(kin)=7317.308 temperature=499.253 | | Etotal =-8917.570 grad(E)=35.655 E(BOND)=2393.628 E(ANGL)=1967.100 | | E(DIHE)=1537.822 E(IMPR)=238.991 E(VDW )=505.620 E(ELEC)=-15619.963 | | E(HARM)=0.000 E(CDIH)=21.465 E(NCS )=0.000 E(NOE )=37.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1501.761 E(kin)=7348.921 temperature=501.409 | | Etotal =-8850.683 grad(E)=35.733 E(BOND)=2351.913 E(ANGL)=2023.880 | | E(DIHE)=1562.444 E(IMPR)=223.907 E(VDW )=582.992 E(ELEC)=-15644.908 | | E(HARM)=0.000 E(CDIH)=17.925 E(NCS )=0.000 E(NOE )=31.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.596 E(kin)=42.189 temperature=2.879 | | Etotal =83.992 grad(E)=0.354 E(BOND)=32.877 E(ANGL)=41.114 | | E(DIHE)=13.603 E(IMPR)=7.466 E(VDW )=23.260 E(ELEC)=46.529 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=6.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-954.606 E(kin)=7346.551 temperature=501.248 | | Etotal =-8301.157 grad(E)=36.394 E(BOND)=2434.847 E(ANGL)=2019.123 | | E(DIHE)=1623.995 E(IMPR)=210.374 E(VDW )=580.993 E(ELEC)=-15223.025 | | E(HARM)=0.000 E(CDIH)=15.303 E(NCS )=0.000 E(NOE )=37.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=406.238 E(kin)=64.983 temperature=4.434 | | Etotal =413.714 grad(E)=0.715 E(BOND)=75.787 E(ANGL)=57.778 | | E(DIHE)=89.936 E(IMPR)=10.623 E(VDW )=87.707 E(ELEC)=308.343 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=7.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 529227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1564.822 E(kin)=7278.528 temperature=496.607 | | Etotal =-8843.350 grad(E)=35.747 E(BOND)=2359.715 E(ANGL)=2016.359 | | E(DIHE)=1512.163 E(IMPR)=244.302 E(VDW )=558.058 E(ELEC)=-15584.026 | | E(HARM)=0.000 E(CDIH)=25.554 E(NCS )=0.000 E(NOE )=24.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1573.524 E(kin)=7323.023 temperature=499.642 | | Etotal =-8896.547 grad(E)=35.634 E(BOND)=2335.316 E(ANGL)=2036.306 | | E(DIHE)=1520.961 E(IMPR)=239.748 E(VDW )=557.270 E(ELEC)=-15645.172 | | E(HARM)=0.000 E(CDIH)=21.995 E(NCS )=0.000 E(NOE )=37.030 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.677 E(kin)=55.267 temperature=3.771 | | Etotal =59.740 grad(E)=0.304 E(BOND)=33.296 E(ANGL)=43.616 | | E(DIHE)=5.455 E(IMPR)=4.598 E(VDW )=31.933 E(ELEC)=54.960 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=5.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1023.375 E(kin)=7343.936 temperature=501.069 | | Etotal =-8367.311 grad(E)=36.310 E(BOND)=2423.788 E(ANGL)=2021.032 | | E(DIHE)=1612.547 E(IMPR)=213.638 E(VDW )=578.357 E(ELEC)=-15269.931 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=37.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=429.703 E(kin)=64.402 temperature=4.394 | | Etotal =433.070 grad(E)=0.722 E(BOND)=78.785 E(ANGL)=56.639 | | E(DIHE)=90.783 E(IMPR)=13.707 E(VDW )=83.706 E(ELEC)=320.075 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=7.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1608.702 E(kin)=7257.404 temperature=495.165 | | Etotal =-8866.106 grad(E)=36.007 E(BOND)=2356.637 E(ANGL)=2076.388 | | E(DIHE)=1512.080 E(IMPR)=236.150 E(VDW )=490.166 E(ELEC)=-15588.234 | | E(HARM)=0.000 E(CDIH)=21.182 E(NCS )=0.000 E(NOE )=29.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1584.083 E(kin)=7334.108 temperature=500.399 | | Etotal =-8918.192 grad(E)=35.577 E(BOND)=2336.589 E(ANGL)=2041.161 | | E(DIHE)=1517.257 E(IMPR)=230.548 E(VDW )=536.402 E(ELEC)=-15633.660 | | E(HARM)=0.000 E(CDIH)=18.978 E(NCS )=0.000 E(NOE )=34.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.230 E(kin)=57.095 temperature=3.896 | | Etotal =67.320 grad(E)=0.404 E(BOND)=24.323 E(ANGL)=45.914 | | E(DIHE)=5.426 E(IMPR)=7.598 E(VDW )=26.941 E(ELEC)=44.051 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=5.585 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1079.446 E(kin)=7342.954 temperature=501.002 | | Etotal =-8422.399 grad(E)=36.237 E(BOND)=2415.068 E(ANGL)=2023.045 | | E(DIHE)=1603.018 E(IMPR)=215.329 E(VDW )=574.162 E(ELEC)=-15306.304 | | E(HARM)=0.000 E(CDIH)=16.340 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=441.177 E(kin)=63.777 temperature=4.351 | | Etotal =443.351 grad(E)=0.731 E(BOND)=79.561 E(ANGL)=55.986 | | E(DIHE)=90.761 E(IMPR)=14.163 E(VDW )=80.851 E(ELEC)=322.961 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=7.479 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1689.534 E(kin)=7170.956 temperature=489.267 | | Etotal =-8860.490 grad(E)=36.089 E(BOND)=2405.077 E(ANGL)=2099.421 | | E(DIHE)=1508.146 E(IMPR)=242.673 E(VDW )=489.706 E(ELEC)=-15658.382 | | E(HARM)=0.000 E(CDIH)=14.435 E(NCS )=0.000 E(NOE )=38.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1634.928 E(kin)=7337.366 temperature=500.621 | | Etotal =-8972.294 grad(E)=35.520 E(BOND)=2331.311 E(ANGL)=2027.696 | | E(DIHE)=1504.850 E(IMPR)=240.402 E(VDW )=458.328 E(ELEC)=-15582.843 | | E(HARM)=0.000 E(CDIH)=18.430 E(NCS )=0.000 E(NOE )=29.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.170 E(kin)=60.066 temperature=4.098 | | Etotal =72.653 grad(E)=0.544 E(BOND)=32.571 E(ANGL)=38.407 | | E(DIHE)=11.068 E(IMPR)=6.141 E(VDW )=22.051 E(ELEC)=41.751 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=3.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1129.944 E(kin)=7342.446 temperature=500.968 | | Etotal =-8472.390 grad(E)=36.171 E(BOND)=2407.454 E(ANGL)=2023.468 | | E(DIHE)=1594.094 E(IMPR)=217.608 E(VDW )=563.632 E(ELEC)=-15331.444 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=36.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=450.077 E(kin)=63.469 temperature=4.330 | | Etotal =451.842 grad(E)=0.745 E(BOND)=80.191 E(ANGL)=54.638 | | E(DIHE)=91.084 E(IMPR)=15.419 E(VDW )=84.236 E(ELEC)=318.277 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=7.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1744.263 E(kin)=7378.717 temperature=503.442 | | Etotal =-9122.980 grad(E)=35.323 E(BOND)=2326.744 E(ANGL)=2035.016 | | E(DIHE)=1526.311 E(IMPR)=224.773 E(VDW )=481.816 E(ELEC)=-15756.260 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=23.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1738.728 E(kin)=7338.617 temperature=500.706 | | Etotal =-9077.345 grad(E)=35.357 E(BOND)=2322.951 E(ANGL)=2050.443 | | E(DIHE)=1510.105 E(IMPR)=228.014 E(VDW )=477.195 E(ELEC)=-15713.211 | | E(HARM)=0.000 E(CDIH)=14.964 E(NCS )=0.000 E(NOE )=32.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.118 E(kin)=56.820 temperature=3.877 | | Etotal =71.521 grad(E)=0.286 E(BOND)=40.396 E(ANGL)=38.084 | | E(DIHE)=11.101 E(IMPR)=7.272 E(VDW )=20.719 E(ELEC)=35.764 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=8.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1180.676 E(kin)=7342.127 temperature=500.946 | | Etotal =-8522.803 grad(E)=36.104 E(BOND)=2400.412 E(ANGL)=2025.716 | | E(DIHE)=1587.094 E(IMPR)=218.476 E(VDW )=556.429 E(ELEC)=-15363.257 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=35.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=462.875 E(kin)=62.951 temperature=4.295 | | Etotal =464.252 grad(E)=0.752 E(BOND)=81.094 E(ANGL)=53.972 | | E(DIHE)=90.300 E(IMPR)=15.186 E(VDW )=84.326 E(ELEC)=322.643 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=7.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1851.787 E(kin)=7327.169 temperature=499.925 | | Etotal =-9178.955 grad(E)=35.061 E(BOND)=2328.235 E(ANGL)=2004.731 | | E(DIHE)=1513.694 E(IMPR)=218.389 E(VDW )=543.190 E(ELEC)=-15832.709 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=34.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.209 E(kin)=7340.270 temperature=500.819 | | Etotal =-9153.480 grad(E)=35.253 E(BOND)=2309.308 E(ANGL)=2019.707 | | E(DIHE)=1520.948 E(IMPR)=228.274 E(VDW )=492.840 E(ELEC)=-15772.444 | | E(HARM)=0.000 E(CDIH)=16.723 E(NCS )=0.000 E(NOE )=31.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.829 E(kin)=45.344 temperature=3.094 | | Etotal =54.405 grad(E)=0.288 E(BOND)=35.023 E(ANGL)=32.584 | | E(DIHE)=8.856 E(IMPR)=4.791 E(VDW )=27.852 E(ELEC)=20.352 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1229.332 E(kin)=7341.984 temperature=500.936 | | Etotal =-8571.316 grad(E)=36.038 E(BOND)=2393.404 E(ANGL)=2025.254 | | E(DIHE)=1582.006 E(IMPR)=219.229 E(VDW )=551.537 E(ELEC)=-15394.733 | | E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=35.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=475.695 E(kin)=61.777 temperature=4.215 | | Etotal =476.887 grad(E)=0.762 E(BOND)=82.183 E(ANGL)=52.661 | | E(DIHE)=88.563 E(IMPR)=14.882 E(VDW )=83.131 E(ELEC)=328.651 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=7.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1855.458 E(kin)=7428.875 temperature=506.865 | | Etotal =-9284.333 grad(E)=34.891 E(BOND)=2276.805 E(ANGL)=2085.458 | | E(DIHE)=1510.669 E(IMPR)=233.006 E(VDW )=500.595 E(ELEC)=-15944.586 | | E(HARM)=0.000 E(CDIH)=26.951 E(NCS )=0.000 E(NOE )=26.769 | | 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)=-1813.622 E(kin)=7330.689 temperature=500.165 | | Etotal =-9144.311 grad(E)=35.194 E(BOND)=2312.709 E(ANGL)=2049.473 | | E(DIHE)=1514.406 E(IMPR)=228.921 E(VDW )=508.695 E(ELEC)=-15815.245 | | E(HARM)=0.000 E(CDIH)=21.396 E(NCS )=0.000 E(NOE )=35.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.594 E(kin)=54.730 temperature=3.734 | | Etotal =66.630 grad(E)=0.226 E(BOND)=36.474 E(ANGL)=30.159 | | E(DIHE)=8.106 E(IMPR)=5.589 E(VDW )=29.690 E(ELEC)=45.290 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=5.313 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1271.067 E(kin)=7341.177 temperature=500.881 | | Etotal =-8612.244 grad(E)=35.978 E(BOND)=2387.640 E(ANGL)=2026.984 | | E(DIHE)=1577.178 E(IMPR)=219.922 E(VDW )=548.477 E(ELEC)=-15424.770 | | E(HARM)=0.000 E(CDIH)=16.779 E(NCS )=0.000 E(NOE )=35.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=482.593 E(kin)=61.370 temperature=4.187 | | Etotal =482.981 grad(E)=0.768 E(BOND)=82.453 E(ANGL)=51.759 | | E(DIHE)=87.127 E(IMPR)=14.632 E(VDW )=81.252 E(ELEC)=334.920 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=7.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1902.557 E(kin)=7256.378 temperature=495.095 | | Etotal =-9158.935 grad(E)=35.317 E(BOND)=2324.412 E(ANGL)=2088.945 | | E(DIHE)=1502.978 E(IMPR)=225.846 E(VDW )=446.247 E(ELEC)=-15812.769 | | E(HARM)=0.000 E(CDIH)=26.853 E(NCS )=0.000 E(NOE )=38.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1899.274 E(kin)=7330.447 temperature=500.149 | | Etotal =-9229.720 grad(E)=35.179 E(BOND)=2306.451 E(ANGL)=2031.619 | | E(DIHE)=1515.882 E(IMPR)=226.934 E(VDW )=476.969 E(ELEC)=-15835.058 | | E(HARM)=0.000 E(CDIH)=18.922 E(NCS )=0.000 E(NOE )=28.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.349 E(kin)=39.592 temperature=2.701 | | Etotal =37.936 grad(E)=0.130 E(BOND)=29.700 E(ANGL)=26.797 | | E(DIHE)=7.366 E(IMPR)=3.308 E(VDW )=53.398 E(ELEC)=50.254 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=3.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1312.948 E(kin)=7340.462 temperature=500.832 | | Etotal =-8653.410 grad(E)=35.925 E(BOND)=2382.228 E(ANGL)=2027.293 | | E(DIHE)=1573.091 E(IMPR)=220.389 E(VDW )=543.710 E(ELEC)=-15452.122 | | E(HARM)=0.000 E(CDIH)=16.922 E(NCS )=0.000 E(NOE )=35.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=491.879 E(kin)=60.223 temperature=4.109 | | Etotal =491.466 grad(E)=0.769 E(BOND)=82.549 E(ANGL)=50.493 | | E(DIHE)=85.571 E(IMPR)=14.269 E(VDW )=81.670 E(ELEC)=339.612 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=7.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1689.334 E(kin)=7324.545 temperature=499.746 | | Etotal =-9013.878 grad(E)=35.705 E(BOND)=2310.991 E(ANGL)=2080.741 | | E(DIHE)=1515.337 E(IMPR)=236.315 E(VDW )=341.386 E(ELEC)=-15542.873 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=29.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1782.865 E(kin)=7305.386 temperature=498.439 | | Etotal =-9088.251 grad(E)=35.329 E(BOND)=2321.362 E(ANGL)=2053.058 | | E(DIHE)=1528.676 E(IMPR)=250.032 E(VDW )=438.657 E(ELEC)=-15728.116 | | E(HARM)=0.000 E(CDIH)=16.788 E(NCS )=0.000 E(NOE )=31.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.357 E(kin)=37.864 temperature=2.583 | | Etotal =72.069 grad(E)=0.234 E(BOND)=37.243 E(ANGL)=24.302 | | E(DIHE)=11.519 E(IMPR)=9.610 E(VDW )=39.073 E(ELEC)=86.548 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=4.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1342.318 E(kin)=7338.269 temperature=500.683 | | Etotal =-8680.587 grad(E)=35.887 E(BOND)=2378.424 E(ANGL)=2028.903 | | E(DIHE)=1570.315 E(IMPR)=222.242 E(VDW )=537.144 E(ELEC)=-15469.372 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=34.843 | | E(COUP)=0.000 E(CARB)=0.000 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)=489.953 E(kin)=59.681 temperature=4.072 | | Etotal =487.695 grad(E)=0.761 E(BOND)=81.805 E(ANGL)=49.659 | | E(DIHE)=83.598 E(IMPR)=15.753 E(VDW )=83.637 E(ELEC)=336.243 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=7.388 | | 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 577275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1764.379 E(kin)=7272.744 temperature=496.212 | | Etotal =-9037.124 grad(E)=35.651 E(BOND)=2351.800 E(ANGL)=2035.101 | | E(DIHE)=1513.422 E(IMPR)=232.399 E(VDW )=382.230 E(ELEC)=-15600.237 | | E(HARM)=0.000 E(CDIH)=20.095 E(NCS )=0.000 E(NOE )=28.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.090 E(kin)=7334.982 temperature=500.458 | | Etotal =-9100.072 grad(E)=35.324 E(BOND)=2322.115 E(ANGL)=2015.020 | | E(DIHE)=1524.502 E(IMPR)=236.764 E(VDW )=315.671 E(ELEC)=-15559.539 | | E(HARM)=0.000 E(CDIH)=18.150 E(NCS )=0.000 E(NOE )=27.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.842 E(kin)=35.879 temperature=2.448 | | Etotal =41.683 grad(E)=0.210 E(BOND)=33.929 E(ANGL)=24.247 | | E(DIHE)=10.482 E(IMPR)=7.938 E(VDW )=35.988 E(ELEC)=30.265 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=1.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1367.187 E(kin)=7338.076 temperature=500.669 | | Etotal =-8705.263 grad(E)=35.854 E(BOND)=2375.111 E(ANGL)=2028.086 | | E(DIHE)=1567.620 E(IMPR)=223.096 E(VDW )=524.116 E(ELEC)=-15474.676 | | E(HARM)=0.000 E(CDIH)=16.987 E(NCS )=0.000 E(NOE )=34.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=485.691 E(kin)=58.554 temperature=3.995 | | Etotal =483.425 grad(E)=0.751 E(BOND)=80.881 E(ANGL)=48.644 | | E(DIHE)=81.855 E(IMPR)=15.778 E(VDW )=96.827 E(ELEC)=326.975 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=7.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1904.253 E(kin)=7348.615 temperature=501.389 | | Etotal =-9252.867 grad(E)=35.275 E(BOND)=2319.943 E(ANGL)=2017.431 | | E(DIHE)=1491.323 E(IMPR)=250.083 E(VDW )=414.534 E(ELEC)=-15779.765 | | E(HARM)=0.000 E(CDIH)=12.417 E(NCS )=0.000 E(NOE )=21.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1844.534 E(kin)=7346.409 temperature=501.238 | | Etotal =-9190.943 grad(E)=35.318 E(BOND)=2327.587 E(ANGL)=2026.869 | | E(DIHE)=1501.327 E(IMPR)=251.229 E(VDW )=398.846 E(ELEC)=-15742.108 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=26.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.360 E(kin)=41.835 temperature=2.854 | | Etotal =59.226 grad(E)=0.259 E(BOND)=35.481 E(ANGL)=37.481 | | E(DIHE)=9.875 E(IMPR)=6.928 E(VDW )=29.587 E(ELEC)=44.966 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=4.451 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1393.706 E(kin)=7338.539 temperature=500.701 | | Etotal =-8732.245 grad(E)=35.824 E(BOND)=2372.471 E(ANGL)=2028.019 | | E(DIHE)=1563.937 E(IMPR)=224.659 E(VDW )=517.157 E(ELEC)=-15489.533 | | E(HARM)=0.000 E(CDIH)=17.115 E(NCS )=0.000 E(NOE )=33.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=484.658 E(kin)=57.784 temperature=3.943 | | Etotal =482.999 grad(E)=0.743 E(BOND)=79.792 E(ANGL)=48.093 | | E(DIHE)=81.018 E(IMPR)=16.712 E(VDW )=98.624 E(ELEC)=323.787 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=7.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1836.840 E(kin)=7373.362 temperature=503.077 | | Etotal =-9210.202 grad(E)=35.379 E(BOND)=2327.321 E(ANGL)=2007.061 | | E(DIHE)=1489.126 E(IMPR)=240.326 E(VDW )=455.866 E(ELEC)=-15769.586 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=23.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.509 E(kin)=7321.246 temperature=499.521 | | Etotal =-9193.755 grad(E)=35.360 E(BOND)=2323.062 E(ANGL)=2015.795 | | E(DIHE)=1491.821 E(IMPR)=240.694 E(VDW )=416.554 E(ELEC)=-15732.397 | | E(HARM)=0.000 E(CDIH)=19.859 E(NCS )=0.000 E(NOE )=30.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.449 E(kin)=39.583 temperature=2.701 | | Etotal =45.336 grad(E)=0.288 E(BOND)=41.429 E(ANGL)=34.933 | | E(DIHE)=7.463 E(IMPR)=7.721 E(VDW )=32.750 E(ELEC)=42.740 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=5.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1418.906 E(kin)=7337.629 temperature=500.639 | | Etotal =-8756.535 grad(E)=35.800 E(BOND)=2369.871 E(ANGL)=2027.375 | | E(DIHE)=1560.142 E(IMPR)=225.503 E(VDW )=511.862 E(ELEC)=-15502.316 | | E(HARM)=0.000 E(CDIH)=17.259 E(NCS )=0.000 E(NOE )=33.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=483.730 E(kin)=57.102 temperature=3.896 | | Etotal =481.392 grad(E)=0.734 E(BOND)=79.017 E(ANGL)=47.569 | | E(DIHE)=80.503 E(IMPR)=16.750 E(VDW )=98.872 E(ELEC)=319.933 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=7.454 | | 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 585142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1938.633 E(kin)=7401.719 temperature=505.012 | | Etotal =-9340.352 grad(E)=34.741 E(BOND)=2257.268 E(ANGL)=1997.067 | | E(DIHE)=1450.581 E(IMPR)=220.990 E(VDW )=517.923 E(ELEC)=-15839.330 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=38.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1869.919 E(kin)=7340.894 temperature=500.862 | | Etotal =-9210.813 grad(E)=35.275 E(BOND)=2311.076 E(ANGL)=1995.105 | | E(DIHE)=1472.082 E(IMPR)=235.651 E(VDW )=469.017 E(ELEC)=-15744.604 | | E(HARM)=0.000 E(CDIH)=16.723 E(NCS )=0.000 E(NOE )=34.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.094 E(kin)=46.200 temperature=3.152 | | Etotal =57.393 grad(E)=0.295 E(BOND)=32.949 E(ANGL)=33.390 | | E(DIHE)=14.379 E(IMPR)=9.674 E(VDW )=54.408 E(ELEC)=76.134 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=5.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1441.457 E(kin)=7337.792 temperature=500.650 | | Etotal =-8779.249 grad(E)=35.774 E(BOND)=2366.931 E(ANGL)=2025.762 | | E(DIHE)=1555.739 E(IMPR)=226.010 E(VDW )=509.720 E(ELEC)=-15514.430 | | E(HARM)=0.000 E(CDIH)=17.232 E(NCS )=0.000 E(NOE )=33.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=481.664 E(kin)=56.611 temperature=3.863 | | Etotal =479.707 grad(E)=0.727 E(BOND)=78.422 E(ANGL)=47.486 | | E(DIHE)=80.842 E(IMPR)=16.616 E(VDW )=97.582 E(ELEC)=316.729 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=7.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1829.908 E(kin)=7302.825 temperature=498.264 | | Etotal =-9132.732 grad(E)=35.591 E(BOND)=2303.906 E(ANGL)=2113.595 | | E(DIHE)=1460.337 E(IMPR)=242.019 E(VDW )=320.563 E(ELEC)=-15619.450 | | E(HARM)=0.000 E(CDIH)=21.830 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1907.849 E(kin)=7314.158 temperature=499.038 | | Etotal =-9222.007 grad(E)=35.215 E(BOND)=2307.631 E(ANGL)=2023.478 | | E(DIHE)=1468.340 E(IMPR)=227.935 E(VDW )=397.137 E(ELEC)=-15698.882 | | E(HARM)=0.000 E(CDIH)=17.941 E(NCS )=0.000 E(NOE )=34.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.045 E(kin)=42.242 temperature=2.882 | | Etotal =60.955 grad(E)=0.215 E(BOND)=35.444 E(ANGL)=53.323 | | E(DIHE)=7.699 E(IMPR)=6.749 E(VDW )=72.886 E(ELEC)=90.714 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=4.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1463.666 E(kin)=7336.667 temperature=500.573 | | Etotal =-8800.333 grad(E)=35.747 E(BOND)=2364.107 E(ANGL)=2025.653 | | E(DIHE)=1551.577 E(IMPR)=226.102 E(VDW )=504.359 E(ELEC)=-15523.213 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=33.817 | | 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 1050 steps ----------------------- | E(kin)+E(total)=480.522 E(kin)=56.236 temperature=3.837 | | Etotal =477.732 grad(E)=0.721 E(BOND)=77.952 E(ANGL)=47.783 | | E(DIHE)=81.076 E(IMPR)=16.288 E(VDW )=99.481 E(ELEC)=312.210 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1897.884 E(kin)=7352.743 temperature=501.670 | | Etotal =-9250.627 grad(E)=35.155 E(BOND)=2270.803 E(ANGL)=1977.037 | | E(DIHE)=1471.823 E(IMPR)=233.793 E(VDW )=331.977 E(ELEC)=-15579.554 | | E(HARM)=0.000 E(CDIH)=10.067 E(NCS )=0.000 E(NOE )=33.427 | | 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)=-1921.127 E(kin)=7337.042 temperature=500.599 | | Etotal =-9258.169 grad(E)=35.213 E(BOND)=2304.513 E(ANGL)=2012.330 | | E(DIHE)=1463.178 E(IMPR)=235.854 E(VDW )=320.608 E(ELEC)=-15646.659 | | E(HARM)=0.000 E(CDIH)=20.955 E(NCS )=0.000 E(NOE )=31.053 | | 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)=52.974 E(kin)=50.934 temperature=3.475 | | Etotal =61.831 grad(E)=0.203 E(BOND)=35.496 E(ANGL)=33.654 | | E(DIHE)=6.584 E(IMPR)=6.698 E(VDW )=25.108 E(ELEC)=68.055 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=5.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1484.460 E(kin)=7336.684 temperature=500.574 | | Etotal =-8821.143 grad(E)=35.723 E(BOND)=2361.398 E(ANGL)=2025.047 | | E(DIHE)=1547.559 E(IMPR)=226.545 E(VDW )=496.006 E(ELEC)=-15528.825 | | E(HARM)=0.000 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=33.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=479.180 E(kin)=56.006 temperature=3.821 | | Etotal =476.574 grad(E)=0.714 E(BOND)=77.535 E(ANGL)=47.314 | | E(DIHE)=81.337 E(IMPR)=16.106 E(VDW )=104.596 E(ELEC)=306.458 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=7.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1848.142 E(kin)=7337.939 temperature=500.660 | | Etotal =-9186.082 grad(E)=34.858 E(BOND)=2263.622 E(ANGL)=2030.230 | | E(DIHE)=1501.976 E(IMPR)=249.545 E(VDW )=384.733 E(ELEC)=-15659.346 | | E(HARM)=0.000 E(CDIH)=14.502 E(NCS )=0.000 E(NOE )=28.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.619 E(kin)=7321.468 temperature=499.536 | | Etotal =-9216.087 grad(E)=35.234 E(BOND)=2302.082 E(ANGL)=1994.356 | | E(DIHE)=1489.768 E(IMPR)=244.097 E(VDW )=344.633 E(ELEC)=-15638.698 | | E(HARM)=0.000 E(CDIH)=18.447 E(NCS )=0.000 E(NOE )=29.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.836 E(kin)=54.809 temperature=3.740 | | Etotal =64.047 grad(E)=0.329 E(BOND)=34.265 E(ANGL)=37.302 | | E(DIHE)=15.247 E(IMPR)=4.969 E(VDW )=33.674 E(ELEC)=30.492 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=4.992 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1502.293 E(kin)=7336.022 temperature=500.529 | | Etotal =-8838.315 grad(E)=35.702 E(BOND)=2358.819 E(ANGL)=2023.713 | | E(DIHE)=1545.046 E(IMPR)=227.308 E(VDW )=489.425 E(ELEC)=-15533.602 | | E(HARM)=0.000 E(CDIH)=17.478 E(NCS )=0.000 E(NOE )=33.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=476.108 E(kin)=56.041 temperature=3.824 | | Etotal =473.194 grad(E)=0.709 E(BOND)=77.121 E(ANGL)=47.338 | | E(DIHE)=80.480 E(IMPR)=16.187 E(VDW )=107.084 E(ELEC)=300.625 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=7.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1929.036 E(kin)=7289.098 temperature=497.328 | | Etotal =-9218.134 grad(E)=34.954 E(BOND)=2306.605 E(ANGL)=2058.971 | | E(DIHE)=1461.695 E(IMPR)=221.850 E(VDW )=292.206 E(ELEC)=-15602.540 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=33.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1876.018 E(kin)=7337.444 temperature=500.626 | | Etotal =-9213.461 grad(E)=35.192 E(BOND)=2294.908 E(ANGL)=2034.436 | | E(DIHE)=1481.641 E(IMPR)=233.559 E(VDW )=327.224 E(ELEC)=-15637.289 | | E(HARM)=0.000 E(CDIH)=18.371 E(NCS )=0.000 E(NOE )=33.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.696 E(kin)=39.496 temperature=2.695 | | Etotal =65.045 grad(E)=0.190 E(BOND)=35.245 E(ANGL)=27.311 | | E(DIHE)=22.999 E(IMPR)=10.516 E(VDW )=25.370 E(ELEC)=22.990 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1517.864 E(kin)=7336.081 temperature=500.533 | | Etotal =-8853.946 grad(E)=35.680 E(BOND)=2356.156 E(ANGL)=2024.160 | | E(DIHE)=1542.404 E(IMPR)=227.569 E(VDW )=482.666 E(ELEC)=-15537.922 | | E(HARM)=0.000 E(CDIH)=17.515 E(NCS )=0.000 E(NOE )=33.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=472.156 E(kin)=55.451 temperature=3.783 | | Etotal =469.446 grad(E)=0.703 E(BOND)=76.907 E(ANGL)=46.725 | | E(DIHE)=79.936 E(IMPR)=16.039 E(VDW )=109.847 E(ELEC)=295.061 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=7.128 | | 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 586153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1861.229 E(kin)=7351.295 temperature=501.571 | | Etotal =-9212.524 grad(E)=35.221 E(BOND)=2314.091 E(ANGL)=1985.236 | | E(DIHE)=1481.276 E(IMPR)=217.984 E(VDW )=339.837 E(ELEC)=-15602.276 | | E(HARM)=0.000 E(CDIH)=13.010 E(NCS )=0.000 E(NOE )=38.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1843.573 E(kin)=7322.249 temperature=499.590 | | Etotal =-9165.822 grad(E)=35.186 E(BOND)=2294.030 E(ANGL)=2027.297 | | E(DIHE)=1482.062 E(IMPR)=229.696 E(VDW )=302.844 E(ELEC)=-15550.767 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=31.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.106 E(kin)=42.150 temperature=2.876 | | Etotal =52.349 grad(E)=0.229 E(BOND)=29.594 E(ANGL)=28.390 | | E(DIHE)=7.707 E(IMPR)=7.225 E(VDW )=13.717 E(ELEC)=47.453 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=4.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1530.893 E(kin)=7335.528 temperature=500.496 | | Etotal =-8866.421 grad(E)=35.661 E(BOND)=2353.671 E(ANGL)=2024.285 | | E(DIHE)=1539.991 E(IMPR)=227.654 E(VDW )=475.473 E(ELEC)=-15538.436 | | E(HARM)=0.000 E(CDIH)=17.519 E(NCS )=0.000 E(NOE )=33.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=467.078 E(kin)=55.047 temperature=3.756 | | Etotal =464.121 grad(E)=0.697 E(BOND)=76.559 E(ANGL)=46.136 | | E(DIHE)=79.223 E(IMPR)=15.787 E(VDW )=113.283 E(ELEC)=289.267 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=7.065 | | 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 584676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1919.997 E(kin)=7317.472 temperature=499.264 | | Etotal =-9237.468 grad(E)=35.533 E(BOND)=2320.364 E(ANGL)=2047.667 | | E(DIHE)=1489.137 E(IMPR)=228.271 E(VDW )=323.907 E(ELEC)=-15689.743 | | E(HARM)=0.000 E(CDIH)=19.912 E(NCS )=0.000 E(NOE )=23.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1927.536 E(kin)=7335.706 temperature=500.508 | | Etotal =-9263.242 grad(E)=35.093 E(BOND)=2292.914 E(ANGL)=2009.021 | | E(DIHE)=1477.758 E(IMPR)=224.886 E(VDW )=326.611 E(ELEC)=-15640.173 | | E(HARM)=0.000 E(CDIH)=16.664 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)=25.372 E(kin)=39.425 temperature=2.690 | | Etotal =40.146 grad(E)=0.270 E(BOND)=28.261 E(ANGL)=54.229 | | E(DIHE)=7.687 E(IMPR)=6.608 E(VDW )=15.061 E(ELEC)=40.320 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=4.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1546.148 E(kin)=7335.535 temperature=500.496 | | Etotal =-8881.683 grad(E)=35.639 E(BOND)=2351.334 E(ANGL)=2023.698 | | E(DIHE)=1537.597 E(IMPR)=227.547 E(VDW )=469.748 E(ELEC)=-15542.349 | | E(HARM)=0.000 E(CDIH)=17.486 E(NCS )=0.000 E(NOE )=33.255 | | 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 1300 steps ----------------------- | E(kin)+E(total)=464.343 E(kin)=54.529 temperature=3.720 | | Etotal =461.529 grad(E)=0.694 E(BOND)=76.178 E(ANGL)=46.566 | | E(DIHE)=78.616 E(IMPR)=15.544 E(VDW )=114.751 E(ELEC)=284.433 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=7.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1833.888 E(kin)=7261.259 temperature=495.428 | | Etotal =-9095.147 grad(E)=35.299 E(BOND)=2285.544 E(ANGL)=2068.476 | | E(DIHE)=1485.087 E(IMPR)=228.424 E(VDW )=335.503 E(ELEC)=-15563.050 | | E(HARM)=0.000 E(CDIH)=21.882 E(NCS )=0.000 E(NOE )=42.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1896.111 E(kin)=7315.522 temperature=499.131 | | Etotal =-9211.633 grad(E)=35.179 E(BOND)=2290.845 E(ANGL)=2032.771 | | E(DIHE)=1476.295 E(IMPR)=232.706 E(VDW )=309.004 E(ELEC)=-15598.414 | | E(HARM)=0.000 E(CDIH)=16.819 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)=34.325 E(kin)=40.581 temperature=2.769 | | Etotal =54.937 grad(E)=0.217 E(BOND)=33.139 E(ANGL)=40.034 | | E(DIHE)=6.743 E(IMPR)=4.897 E(VDW )=15.090 E(ELEC)=37.527 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=4.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1559.110 E(kin)=7334.794 temperature=500.446 | | Etotal =-8893.904 grad(E)=35.622 E(BOND)=2349.094 E(ANGL)=2024.034 | | E(DIHE)=1535.327 E(IMPR)=227.739 E(VDW )=463.794 E(ELEC)=-15544.425 | | E(HARM)=0.000 E(CDIH)=17.461 E(NCS )=0.000 E(NOE )=33.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=460.478 E(kin)=54.209 temperature=3.699 | | Etotal =457.290 grad(E)=0.688 E(BOND)=75.890 E(ANGL)=46.372 | | E(DIHE)=78.021 E(IMPR)=15.313 E(VDW )=116.662 E(ELEC)=279.410 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=7.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1908.130 E(kin)=7411.800 temperature=505.700 | | Etotal =-9319.930 grad(E)=34.786 E(BOND)=2243.062 E(ANGL)=2006.545 | | E(DIHE)=1461.387 E(IMPR)=234.062 E(VDW )=259.311 E(ELEC)=-15587.399 | | E(HARM)=0.000 E(CDIH)=22.316 E(NCS )=0.000 E(NOE )=40.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1833.765 E(kin)=7340.860 temperature=500.859 | | Etotal =-9174.624 grad(E)=35.135 E(BOND)=2291.932 E(ANGL)=2031.920 | | E(DIHE)=1490.569 E(IMPR)=226.734 E(VDW )=322.016 E(ELEC)=-15591.941 | | E(HARM)=0.000 E(CDIH)=18.848 E(NCS )=0.000 E(NOE )=35.298 | | 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)=29.189 E(kin)=39.667 temperature=2.706 | | Etotal =57.923 grad(E)=0.318 E(BOND)=25.486 E(ANGL)=39.142 | | E(DIHE)=11.225 E(IMPR)=6.302 E(VDW )=29.473 E(ELEC)=20.347 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1568.919 E(kin)=7335.010 temperature=500.460 | | Etotal =-8903.929 grad(E)=35.604 E(BOND)=2347.053 E(ANGL)=2024.316 | | E(DIHE)=1533.728 E(IMPR)=227.703 E(VDW )=458.731 E(ELEC)=-15546.122 | | E(HARM)=0.000 E(CDIH)=17.511 E(NCS )=0.000 E(NOE )=33.152 | | 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 1400 steps ----------------------- | E(kin)+E(total)=455.078 E(kin)=53.769 temperature=3.669 | | Etotal =452.194 grad(E)=0.684 E(BOND)=75.428 E(ANGL)=46.156 | | E(DIHE)=77.093 E(IMPR)=15.085 E(VDW )=117.674 E(ELEC)=274.544 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=6.965 | | 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 580308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1896.022 E(kin)=7339.040 temperature=500.735 | | Etotal =-9235.061 grad(E)=34.772 E(BOND)=2254.038 E(ANGL)=2049.485 | | E(DIHE)=1484.653 E(IMPR)=212.204 E(VDW )=277.469 E(ELEC)=-15562.453 | | E(HARM)=0.000 E(CDIH)=17.090 E(NCS )=0.000 E(NOE )=32.454 | | 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)=-1900.734 E(kin)=7324.654 temperature=499.754 | | Etotal =-9225.388 grad(E)=35.035 E(BOND)=2291.226 E(ANGL)=2038.840 | | E(DIHE)=1480.747 E(IMPR)=222.256 E(VDW )=287.109 E(ELEC)=-15597.063 | | E(HARM)=0.000 E(CDIH)=19.152 E(NCS )=0.000 E(NOE )=32.347 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.913 E(kin)=49.460 temperature=3.375 | | Etotal =55.417 grad(E)=0.431 E(BOND)=32.368 E(ANGL)=32.580 | | E(DIHE)=10.730 E(IMPR)=7.024 E(VDW )=22.586 E(ELEC)=23.170 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=5.690 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1580.361 E(kin)=7334.653 temperature=500.436 | | Etotal =-8915.014 grad(E)=35.585 E(BOND)=2345.127 E(ANGL)=2024.817 | | E(DIHE)=1531.901 E(IMPR)=227.515 E(VDW )=452.813 E(ELEC)=-15547.879 | | E(HARM)=0.000 E(CDIH)=17.567 E(NCS )=0.000 E(NOE )=33.124 | | 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 1450 steps ----------------------- | E(kin)+E(total)=451.269 E(kin)=53.660 temperature=3.661 | | Etotal =448.303 grad(E)=0.685 E(BOND)=75.054 E(ANGL)=45.832 | | E(DIHE)=76.392 E(IMPR)=14.914 E(VDW )=119.866 E(ELEC)=269.963 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1774.587 E(kin)=7338.637 temperature=500.708 | | Etotal =-9113.223 grad(E)=35.286 E(BOND)=2312.421 E(ANGL)=2011.537 | | E(DIHE)=1454.480 E(IMPR)=230.254 E(VDW )=313.381 E(ELEC)=-15486.346 | | E(HARM)=0.000 E(CDIH)=17.007 E(NCS )=0.000 E(NOE )=34.043 | | 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)=-1823.918 E(kin)=7313.238 temperature=498.975 | | Etotal =-9137.156 grad(E)=35.249 E(BOND)=2305.731 E(ANGL)=2058.690 | | E(DIHE)=1472.872 E(IMPR)=214.250 E(VDW )=338.160 E(ELEC)=-15574.932 | | E(HARM)=0.000 E(CDIH)=14.686 E(NCS )=0.000 E(NOE )=33.386 | | 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)=27.975 E(kin)=38.147 temperature=2.603 | | Etotal =43.609 grad(E)=0.315 E(BOND)=35.163 E(ANGL)=34.121 | | E(DIHE)=13.511 E(IMPR)=8.002 E(VDW )=34.929 E(ELEC)=55.695 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=3.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1588.479 E(kin)=7333.939 temperature=500.387 | | Etotal =-8922.419 grad(E)=35.573 E(BOND)=2343.814 E(ANGL)=2025.946 | | E(DIHE)=1529.934 E(IMPR)=227.073 E(VDW )=448.991 E(ELEC)=-15548.781 | | E(HARM)=0.000 E(CDIH)=17.471 E(NCS )=0.000 E(NOE )=33.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=445.862 E(kin)=53.354 temperature=3.640 | | Etotal =442.639 grad(E)=0.678 E(BOND)=74.408 E(ANGL)=45.895 | | E(DIHE)=75.892 E(IMPR)=14.927 E(VDW )=119.805 E(ELEC)=265.665 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1800.652 E(kin)=7297.996 temperature=497.935 | | Etotal =-9098.648 grad(E)=35.216 E(BOND)=2299.482 E(ANGL)=2050.769 | | E(DIHE)=1449.143 E(IMPR)=225.592 E(VDW )=255.126 E(ELEC)=-15427.907 | | E(HARM)=0.000 E(CDIH)=12.513 E(NCS )=0.000 E(NOE )=36.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.518 E(kin)=7330.240 temperature=500.135 | | Etotal =-9166.758 grad(E)=35.252 E(BOND)=2294.508 E(ANGL)=2053.889 | | E(DIHE)=1453.946 E(IMPR)=219.128 E(VDW )=233.528 E(ELEC)=-15467.723 | | E(HARM)=0.000 E(CDIH)=16.537 E(NCS )=0.000 E(NOE )=29.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.740 E(kin)=52.861 temperature=3.607 | | Etotal =53.414 grad(E)=0.250 E(BOND)=30.349 E(ANGL)=29.413 | | E(DIHE)=9.949 E(IMPR)=7.827 E(VDW )=29.417 E(ELEC)=34.250 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=7.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1596.481 E(kin)=7333.820 temperature=500.379 | | Etotal =-8930.301 grad(E)=35.563 E(BOND)=2342.224 E(ANGL)=2026.847 | | E(DIHE)=1527.482 E(IMPR)=226.816 E(VDW )=442.041 E(ELEC)=-15546.166 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=33.014 | | 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 1550 steps ----------------------- | E(kin)+E(total)=440.828 E(kin)=53.342 temperature=3.639 | | Etotal =437.681 grad(E)=0.671 E(BOND)=73.916 E(ANGL)=45.724 | | E(DIHE)=75.877 E(IMPR)=14.818 E(VDW )=123.965 E(ELEC)=261.809 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=6.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1796.681 E(kin)=7312.544 temperature=498.927 | | Etotal =-9109.224 grad(E)=35.830 E(BOND)=2354.205 E(ANGL)=1984.986 | | E(DIHE)=1452.549 E(IMPR)=234.159 E(VDW )=255.828 E(ELEC)=-15443.270 | | E(HARM)=0.000 E(CDIH)=11.332 E(NCS )=0.000 E(NOE )=40.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1794.747 E(kin)=7330.826 temperature=500.175 | | Etotal =-9125.573 grad(E)=35.358 E(BOND)=2309.867 E(ANGL)=2027.158 | | E(DIHE)=1450.366 E(IMPR)=227.607 E(VDW )=258.107 E(ELEC)=-15450.405 | | E(HARM)=0.000 E(CDIH)=17.925 E(NCS )=0.000 E(NOE )=33.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.991 E(kin)=40.240 temperature=2.746 | | Etotal =43.290 grad(E)=0.351 E(BOND)=36.068 E(ANGL)=45.892 | | E(DIHE)=4.753 E(IMPR)=6.408 E(VDW )=23.616 E(ELEC)=34.364 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=3.577 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1602.677 E(kin)=7333.727 temperature=500.373 | | Etotal =-8936.403 grad(E)=35.557 E(BOND)=2341.213 E(ANGL)=2026.857 | | E(DIHE)=1525.072 E(IMPR)=226.841 E(VDW )=436.293 E(ELEC)=-15543.173 | | E(HARM)=0.000 E(CDIH)=17.456 E(NCS )=0.000 E(NOE )=33.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=435.261 E(kin)=52.984 temperature=3.615 | | Etotal =432.194 grad(E)=0.665 E(BOND)=73.247 E(ANGL)=45.729 | | E(DIHE)=75.882 E(IMPR)=14.629 E(VDW )=126.209 E(ELEC)=258.296 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=6.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1818.963 E(kin)=7288.095 temperature=497.259 | | Etotal =-9107.059 grad(E)=35.520 E(BOND)=2321.089 E(ANGL)=2055.894 | | E(DIHE)=1453.669 E(IMPR)=244.488 E(VDW )=306.399 E(ELEC)=-15543.086 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=44.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1804.831 E(kin)=7329.246 temperature=500.067 | | Etotal =-9134.078 grad(E)=35.369 E(BOND)=2321.803 E(ANGL)=2013.541 | | E(DIHE)=1459.863 E(IMPR)=239.221 E(VDW )=314.636 E(ELEC)=-15539.067 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=41.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.698 E(kin)=49.071 temperature=3.348 | | Etotal =51.570 grad(E)=0.312 E(BOND)=35.643 E(ANGL)=35.061 | | E(DIHE)=7.171 E(IMPR)=5.469 E(VDW )=16.856 E(ELEC)=38.356 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1608.802 E(kin)=7333.591 temperature=500.363 | | Etotal =-8942.393 grad(E)=35.551 E(BOND)=2340.624 E(ANGL)=2026.453 | | E(DIHE)=1523.096 E(IMPR)=227.216 E(VDW )=432.606 E(ELEC)=-15543.049 | | E(HARM)=0.000 E(CDIH)=17.370 E(NCS )=0.000 E(NOE )=33.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=430.032 E(kin)=52.876 temperature=3.608 | | Etotal =427.036 grad(E)=0.658 E(BOND)=72.472 E(ANGL)=45.500 | | E(DIHE)=75.565 E(IMPR)=14.592 E(VDW )=126.054 E(ELEC)=254.440 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1817.791 E(kin)=7334.540 temperature=500.428 | | Etotal =-9152.331 grad(E)=35.490 E(BOND)=2312.396 E(ANGL)=2008.733 | | E(DIHE)=1446.831 E(IMPR)=222.715 E(VDW )=321.056 E(ELEC)=-15530.073 | | E(HARM)=0.000 E(CDIH)=22.923 E(NCS )=0.000 E(NOE )=43.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.310 E(kin)=7330.104 temperature=500.126 | | Etotal =-9144.413 grad(E)=35.353 E(BOND)=2317.676 E(ANGL)=2025.070 | | E(DIHE)=1454.286 E(IMPR)=234.669 E(VDW )=319.847 E(ELEC)=-15545.240 | | E(HARM)=0.000 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=35.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.040 E(kin)=43.297 temperature=2.954 | | Etotal =49.441 grad(E)=0.319 E(BOND)=30.539 E(ANGL)=36.929 | | E(DIHE)=6.857 E(IMPR)=11.337 E(VDW )=32.108 E(ELEC)=15.953 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=5.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1614.847 E(kin)=7333.488 temperature=500.356 | | Etotal =-8948.335 grad(E)=35.545 E(BOND)=2339.950 E(ANGL)=2026.413 | | E(DIHE)=1521.073 E(IMPR)=227.435 E(VDW )=429.290 E(ELEC)=-15543.113 | | E(HARM)=0.000 E(CDIH)=17.262 E(NCS )=0.000 E(NOE )=33.357 | | 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 1700 steps ----------------------- | E(kin)+E(total)=425.105 E(kin)=52.622 temperature=3.590 | | Etotal =422.177 grad(E)=0.651 E(BOND)=71.695 E(ANGL)=45.272 | | E(DIHE)=75.357 E(IMPR)=14.561 E(VDW )=125.760 E(ELEC)=250.686 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1773.902 E(kin)=7308.672 temperature=498.663 | | Etotal =-9082.574 grad(E)=35.217 E(BOND)=2317.893 E(ANGL)=1995.514 | | E(DIHE)=1492.581 E(IMPR)=233.130 E(VDW )=235.307 E(ELEC)=-15410.661 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=43.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.805 E(kin)=7320.493 temperature=499.470 | | Etotal =-9132.298 grad(E)=35.409 E(BOND)=2318.025 E(ANGL)=2001.287 | | E(DIHE)=1466.273 E(IMPR)=222.314 E(VDW )=225.909 E(ELEC)=-15419.946 | | E(HARM)=0.000 E(CDIH)=15.708 E(NCS )=0.000 E(NOE )=38.131 | | 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)=17.132 E(kin)=35.438 temperature=2.418 | | Etotal =40.800 grad(E)=0.233 E(BOND)=29.526 E(ANGL)=26.964 | | E(DIHE)=12.730 E(IMPR)=7.782 E(VDW )=42.534 E(ELEC)=46.288 | | E(HARM)=0.000 E(CDIH)=4.492 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1620.474 E(kin)=7333.117 temperature=500.331 | | Etotal =-8953.591 grad(E)=35.541 E(BOND)=2339.323 E(ANGL)=2025.695 | | E(DIHE)=1519.507 E(IMPR)=227.289 E(VDW )=423.479 E(ELEC)=-15539.594 | | E(HARM)=0.000 E(CDIH)=17.217 E(NCS )=0.000 E(NOE )=33.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=420.280 E(kin)=52.255 temperature=3.565 | | Etotal =417.286 grad(E)=0.643 E(BOND)=70.933 E(ANGL)=45.047 | | E(DIHE)=74.863 E(IMPR)=14.437 E(VDW )=128.699 E(ELEC)=248.053 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=6.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1689.602 E(kin)=7393.589 temperature=504.457 | | Etotal =-9083.191 grad(E)=34.968 E(BOND)=2316.639 E(ANGL)=2015.623 | | E(DIHE)=1481.384 E(IMPR)=215.127 E(VDW )=241.413 E(ELEC)=-15414.891 | | E(HARM)=0.000 E(CDIH)=24.776 E(NCS )=0.000 E(NOE )=36.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1740.316 E(kin)=7320.057 temperature=499.440 | | Etotal =-9060.372 grad(E)=35.384 E(BOND)=2317.842 E(ANGL)=2039.503 | | E(DIHE)=1478.362 E(IMPR)=224.936 E(VDW )=260.694 E(ELEC)=-15436.654 | | E(HARM)=0.000 E(CDIH)=19.247 E(NCS )=0.000 E(NOE )=35.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.988 E(kin)=45.656 temperature=3.115 | | Etotal =58.567 grad(E)=0.194 E(BOND)=35.590 E(ANGL)=32.052 | | E(DIHE)=10.141 E(IMPR)=4.874 E(VDW )=12.846 E(ELEC)=63.637 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1623.803 E(kin)=7332.754 temperature=500.306 | | Etotal =-8956.557 grad(E)=35.537 E(BOND)=2338.726 E(ANGL)=2026.078 | | E(DIHE)=1518.364 E(IMPR)=227.224 E(VDW )=418.957 E(ELEC)=-15536.735 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=33.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=414.923 E(kin)=52.127 temperature=3.557 | | Etotal =411.939 grad(E)=0.636 E(BOND)=70.281 E(ANGL)=44.795 | | E(DIHE)=74.144 E(IMPR)=14.264 E(VDW )=129.706 E(ELEC)=245.397 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1793.118 E(kin)=7298.709 temperature=497.984 | | Etotal =-9091.827 grad(E)=35.398 E(BOND)=2336.093 E(ANGL)=2042.742 | | E(DIHE)=1464.643 E(IMPR)=210.255 E(VDW )=226.366 E(ELEC)=-15428.661 | | E(HARM)=0.000 E(CDIH)=20.807 E(NCS )=0.000 E(NOE )=35.927 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1780.814 E(kin)=7339.292 temperature=500.752 | | Etotal =-9120.106 grad(E)=35.297 E(BOND)=2304.203 E(ANGL)=2017.354 | | E(DIHE)=1473.874 E(IMPR)=223.317 E(VDW )=227.414 E(ELEC)=-15423.242 | | E(HARM)=0.000 E(CDIH)=17.746 E(NCS )=0.000 E(NOE )=39.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.130 E(kin)=45.603 temperature=3.111 | | Etotal =63.687 grad(E)=0.285 E(BOND)=36.265 E(ANGL)=30.587 | | E(DIHE)=9.164 E(IMPR)=9.462 E(VDW )=27.235 E(ELEC)=36.307 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1628.047 E(kin)=7332.931 temperature=500.318 | | Etotal =-8960.977 grad(E)=35.530 E(BOND)=2337.793 E(ANGL)=2025.843 | | E(DIHE)=1517.162 E(IMPR)=227.118 E(VDW )=413.780 E(ELEC)=-15533.667 | | E(HARM)=0.000 E(CDIH)=17.286 E(NCS )=0.000 E(NOE )=33.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=410.173 E(kin)=51.972 temperature=3.546 | | Etotal =407.334 grad(E)=0.630 E(BOND)=69.805 E(ANGL)=44.493 | | E(DIHE)=73.506 E(IMPR)=14.169 E(VDW )=131.734 E(ELEC)=242.830 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=7.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1719.553 E(kin)=7283.160 temperature=496.923 | | Etotal =-9002.714 grad(E)=35.705 E(BOND)=2324.308 E(ANGL)=2036.674 | | E(DIHE)=1487.245 E(IMPR)=221.508 E(VDW )=249.660 E(ELEC)=-15361.520 | | E(HARM)=0.000 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=27.138 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1765.042 E(kin)=7319.575 temperature=499.407 | | Etotal =-9084.617 grad(E)=35.351 E(BOND)=2313.573 E(ANGL)=2040.490 | | E(DIHE)=1473.821 E(IMPR)=230.841 E(VDW )=292.191 E(ELEC)=-15481.541 | | E(HARM)=0.000 E(CDIH)=16.177 E(NCS )=0.000 E(NOE )=29.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.516 E(kin)=35.073 temperature=2.393 | | Etotal =41.480 grad(E)=0.282 E(BOND)=38.288 E(ANGL)=37.109 | | E(DIHE)=15.648 E(IMPR)=5.359 E(VDW )=32.998 E(ELEC)=50.056 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1631.652 E(kin)=7332.579 temperature=500.294 | | Etotal =-8964.231 grad(E)=35.526 E(BOND)=2337.156 E(ANGL)=2026.228 | | E(DIHE)=1516.021 E(IMPR)=227.216 E(VDW )=410.581 E(ELEC)=-15532.296 | | E(HARM)=0.000 E(CDIH)=17.257 E(NCS )=0.000 E(NOE )=33.606 | | 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 1900 steps ----------------------- | E(kin)+E(total)=405.341 E(kin)=51.643 temperature=3.524 | | Etotal =402.482 grad(E)=0.624 E(BOND)=69.269 E(ANGL)=44.377 | | E(DIHE)=72.907 E(IMPR)=14.021 E(VDW )=131.547 E(ELEC)=239.896 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=6.972 | | 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 572657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1739.170 E(kin)=7340.611 temperature=500.842 | | Etotal =-9079.782 grad(E)=35.818 E(BOND)=2333.783 E(ANGL)=2045.745 | | E(DIHE)=1485.507 E(IMPR)=213.759 E(VDW )=344.306 E(ELEC)=-15562.272 | | E(HARM)=0.000 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=39.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1734.640 E(kin)=7332.742 temperature=500.306 | | Etotal =-9067.382 grad(E)=35.458 E(BOND)=2313.750 E(ANGL)=1994.287 | | E(DIHE)=1482.262 E(IMPR)=225.820 E(VDW )=249.116 E(ELEC)=-15378.787 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=30.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.845 E(kin)=39.614 temperature=2.703 | | Etotal =43.112 grad(E)=0.322 E(BOND)=40.948 E(ANGL)=40.360 | | E(DIHE)=4.647 E(IMPR)=7.298 E(VDW )=57.940 E(ELEC)=74.838 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1634.292 E(kin)=7332.584 temperature=500.295 | | Etotal =-8966.876 grad(E)=35.524 E(BOND)=2336.556 E(ANGL)=2025.409 | | E(DIHE)=1515.155 E(IMPR)=227.180 E(VDW )=406.440 E(ELEC)=-15528.360 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=33.520 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=400.453 E(kin)=51.369 temperature=3.505 | | Etotal =397.682 grad(E)=0.618 E(BOND)=68.788 E(ANGL)=44.565 | | E(DIHE)=72.168 E(IMPR)=13.892 E(VDW )=132.658 E(ELEC)=238.342 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=6.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1835.697 E(kin)=7352.161 temperature=501.630 | | Etotal =-9187.858 grad(E)=35.576 E(BOND)=2378.268 E(ANGL)=2055.318 | | E(DIHE)=1469.090 E(IMPR)=232.628 E(VDW )=385.137 E(ELEC)=-15755.776 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=31.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1809.793 E(kin)=7340.996 temperature=500.869 | | Etotal =-9150.789 grad(E)=35.407 E(BOND)=2308.173 E(ANGL)=2037.560 | | E(DIHE)=1470.437 E(IMPR)=224.541 E(VDW )=340.309 E(ELEC)=-15582.993 | | E(HARM)=0.000 E(CDIH)=20.298 E(NCS )=0.000 E(NOE )=30.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.785 E(kin)=51.069 temperature=3.484 | | Etotal =52.994 grad(E)=0.358 E(BOND)=51.505 E(ANGL)=38.664 | | E(DIHE)=5.322 E(IMPR)=7.365 E(VDW )=38.322 E(ELEC)=73.246 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1638.680 E(kin)=7332.794 temperature=500.309 | | Etotal =-8971.474 grad(E)=35.521 E(BOND)=2335.846 E(ANGL)=2025.713 | | E(DIHE)=1514.037 E(IMPR)=227.114 E(VDW )=404.787 E(ELEC)=-15529.725 | | E(HARM)=0.000 E(CDIH)=17.299 E(NCS )=0.000 E(NOE )=33.454 | | 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 2000 steps ----------------------- | E(kin)+E(total)=396.382 E(kin)=51.379 temperature=3.506 | | Etotal =393.817 grad(E)=0.613 E(BOND)=68.553 E(ANGL)=44.467 | | E(DIHE)=71.606 E(IMPR)=13.772 E(VDW )=131.535 E(ELEC)=235.783 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=6.897 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4917 SELRPN: 0 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.02606 0.02993 -0.03147 ang. mom. [amu A/ps] :-212925.04812 80080.09501 -79416.46884 kin. ener. [Kcal/mol] : 0.75357 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 12637 exclusions, 4287 interactions(1-4) and 8350 GB exclusions NBONDS: found 573949 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)=-745.809 E(kin)=7351.319 temperature=501.573 | | Etotal =-8097.128 grad(E)=35.135 E(BOND)=2336.816 E(ANGL)=2115.056 | | E(DIHE)=2448.483 E(IMPR)=325.680 E(VDW )=385.137 E(ELEC)=-15755.776 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=31.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-913.166 E(kin)=7298.871 temperature=497.995 | | Etotal =-8212.037 grad(E)=35.523 E(BOND)=2387.702 E(ANGL)=2004.813 | | E(DIHE)=2347.525 E(IMPR)=269.554 E(VDW )=271.937 E(ELEC)=-15538.986 | | E(HARM)=0.000 E(CDIH)=17.547 E(NCS )=0.000 E(NOE )=27.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-804.626 E(kin)=7348.288 temperature=501.366 | | Etotal =-8152.914 grad(E)=35.694 E(BOND)=2352.081 E(ANGL)=2078.040 | | E(DIHE)=2358.659 E(IMPR)=276.492 E(VDW )=333.457 E(ELEC)=-15603.987 | | E(HARM)=0.000 E(CDIH)=20.924 E(NCS )=0.000 E(NOE )=31.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.862 E(kin)=65.061 temperature=4.439 | | Etotal =94.238 grad(E)=0.441 E(BOND)=50.049 E(ANGL)=40.349 | | E(DIHE)=29.554 E(IMPR)=17.358 E(VDW )=40.007 E(ELEC)=52.797 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=4.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-803.642 E(kin)=7351.746 temperature=501.602 | | Etotal =-8155.388 grad(E)=35.935 E(BOND)=2370.115 E(ANGL)=2012.883 | | E(DIHE)=2308.223 E(IMPR)=270.015 E(VDW )=269.285 E(ELEC)=-15426.219 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=23.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-848.529 E(kin)=7318.039 temperature=499.302 | | Etotal =-8166.568 grad(E)=35.612 E(BOND)=2342.862 E(ANGL)=2039.578 | | E(DIHE)=2327.331 E(IMPR)=269.884 E(VDW )=319.925 E(ELEC)=-15515.677 | | E(HARM)=0.000 E(CDIH)=17.189 E(NCS )=0.000 E(NOE )=32.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.708 E(kin)=49.959 temperature=3.409 | | Etotal =59.821 grad(E)=0.458 E(BOND)=41.516 E(ANGL)=34.463 | | E(DIHE)=16.089 E(IMPR)=7.076 E(VDW )=34.528 E(ELEC)=63.063 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-826.577 E(kin)=7333.164 temperature=500.334 | | Etotal =-8159.741 grad(E)=35.653 E(BOND)=2347.471 E(ANGL)=2058.809 | | E(DIHE)=2342.995 E(IMPR)=273.188 E(VDW )=326.691 E(ELEC)=-15559.832 | | E(HARM)=0.000 E(CDIH)=19.056 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 100 steps ----------------------- | E(kin)+E(total)=57.027 E(kin)=59.943 temperature=4.090 | | Etotal =79.223 grad(E)=0.451 E(BOND)=46.211 E(ANGL)=42.163 | | E(DIHE)=28.487 E(IMPR)=13.661 E(VDW )=37.975 E(ELEC)=73.020 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-897.565 E(kin)=7368.817 temperature=502.767 | | Etotal =-8266.383 grad(E)=35.684 E(BOND)=2307.900 E(ANGL)=2071.749 | | E(DIHE)=2312.125 E(IMPR)=277.752 E(VDW )=351.929 E(ELEC)=-15626.998 | | E(HARM)=0.000 E(CDIH)=11.480 E(NCS )=0.000 E(NOE )=27.681 | | 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)=-874.662 E(kin)=7340.098 temperature=500.807 | | Etotal =-8214.760 grad(E)=35.605 E(BOND)=2346.742 E(ANGL)=2040.653 | | E(DIHE)=2313.024 E(IMPR)=277.358 E(VDW )=333.790 E(ELEC)=-15577.525 | | E(HARM)=0.000 E(CDIH)=19.081 E(NCS )=0.000 E(NOE )=32.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.104 E(kin)=43.064 temperature=2.938 | | Etotal =42.127 grad(E)=0.309 E(BOND)=39.844 E(ANGL)=42.628 | | E(DIHE)=17.420 E(IMPR)=5.285 E(VDW )=29.247 E(ELEC)=53.494 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-842.606 E(kin)=7335.475 temperature=500.492 | | Etotal =-8178.081 grad(E)=35.637 E(BOND)=2347.228 E(ANGL)=2052.757 | | E(DIHE)=2333.005 E(IMPR)=274.578 E(VDW )=329.057 E(ELEC)=-15565.730 | | E(HARM)=0.000 E(CDIH)=19.064 E(NCS )=0.000 E(NOE )=31.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=52.948 E(kin)=54.993 temperature=3.752 | | Etotal =73.813 grad(E)=0.410 E(BOND)=44.192 E(ANGL)=43.175 | | E(DIHE)=29.013 E(IMPR)=11.729 E(VDW )=35.465 E(ELEC)=67.661 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-863.120 E(kin)=7273.015 temperature=496.230 | | Etotal =-8136.134 grad(E)=36.054 E(BOND)=2305.029 E(ANGL)=2118.834 | | E(DIHE)=2324.806 E(IMPR)=269.544 E(VDW )=374.915 E(ELEC)=-15579.737 | | E(HARM)=0.000 E(CDIH)=20.407 E(NCS )=0.000 E(NOE )=30.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-939.533 E(kin)=7322.310 temperature=499.594 | | Etotal =-8261.843 grad(E)=35.503 E(BOND)=2331.352 E(ANGL)=2044.299 | | E(DIHE)=2314.053 E(IMPR)=260.774 E(VDW )=362.661 E(ELEC)=-15622.117 | | E(HARM)=0.000 E(CDIH)=18.553 E(NCS )=0.000 E(NOE )=28.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.122 E(kin)=50.084 temperature=3.417 | | Etotal =61.074 grad(E)=0.382 E(BOND)=37.113 E(ANGL)=37.662 | | E(DIHE)=16.897 E(IMPR)=8.775 E(VDW )=28.550 E(ELEC)=28.393 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=5.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-866.837 E(kin)=7332.184 temperature=500.267 | | Etotal =-8199.021 grad(E)=35.603 E(BOND)=2343.259 E(ANGL)=2050.643 | | E(DIHE)=2328.267 E(IMPR)=271.127 E(VDW )=337.458 E(ELEC)=-15579.827 | | E(HARM)=0.000 E(CDIH)=18.937 E(NCS )=0.000 E(NOE )=31.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=63.419 E(kin)=54.109 temperature=3.692 | | Etotal =79.588 grad(E)=0.407 E(BOND)=43.085 E(ANGL)=42.025 | | E(DIHE)=27.750 E(IMPR)=12.576 E(VDW )=36.862 E(ELEC)=65.048 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=4.731 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.02974 0.00196 -0.03012 ang. mom. [amu A/ps] : 34653.85055 -14365.92668-160678.43025 kin. ener. [Kcal/mol] : 0.52743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-1119.512 E(kin)=6893.519 temperature=470.338 | | Etotal =-8013.031 grad(E)=35.581 E(BOND)=2262.611 E(ANGL)=2176.538 | | E(DIHE)=2324.806 E(IMPR)=377.361 E(VDW )=374.915 E(ELEC)=-15579.737 | | E(HARM)=0.000 E(CDIH)=20.407 E(NCS )=0.000 E(NOE )=30.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1404.747 E(kin)=6965.753 temperature=475.266 | | Etotal =-8370.500 grad(E)=34.851 E(BOND)=2168.152 E(ANGL)=2079.017 | | E(DIHE)=2288.546 E(IMPR)=322.200 E(VDW )=222.932 E(ELEC)=-15497.935 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=31.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1304.961 E(kin)=6997.428 temperature=477.427 | | Etotal =-8302.389 grad(E)=34.930 E(BOND)=2244.762 E(ANGL)=2029.615 | | E(DIHE)=2302.547 E(IMPR)=319.388 E(VDW )=257.237 E(ELEC)=-15506.758 | | E(HARM)=0.000 E(CDIH)=20.152 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 50 steps ----------------------- | E(kin)+E(total)=107.294 E(kin)=52.844 temperature=3.606 | | Etotal =102.063 grad(E)=0.273 E(BOND)=50.225 E(ANGL)=41.914 | | E(DIHE)=12.489 E(IMPR)=18.149 E(VDW )=40.566 E(ELEC)=39.660 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=3.125 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1479.835 E(kin)=6910.025 temperature=471.464 | | Etotal =-8389.860 grad(E)=34.814 E(BOND)=2278.690 E(ANGL)=2008.995 | | E(DIHE)=2343.178 E(IMPR)=295.924 E(VDW )=313.831 E(ELEC)=-15681.936 | | E(HARM)=0.000 E(CDIH)=18.579 E(NCS )=0.000 E(NOE )=32.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1455.584 E(kin)=6969.532 temperature=475.524 | | Etotal =-8425.116 grad(E)=34.800 E(BOND)=2236.189 E(ANGL)=1991.725 | | E(DIHE)=2309.601 E(IMPR)=302.540 E(VDW )=273.925 E(ELEC)=-15594.915 | | E(HARM)=0.000 E(CDIH)=18.789 E(NCS )=0.000 E(NOE )=37.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.432 E(kin)=51.963 temperature=3.545 | | Etotal =65.351 grad(E)=0.323 E(BOND)=49.494 E(ANGL)=40.404 | | E(DIHE)=18.205 E(IMPR)=11.078 E(VDW )=24.587 E(ELEC)=57.649 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=6.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1380.272 E(kin)=6983.480 temperature=476.476 | | Etotal =-8363.753 grad(E)=34.865 E(BOND)=2240.475 E(ANGL)=2010.670 | | E(DIHE)=2306.074 E(IMPR)=310.964 E(VDW )=265.581 E(ELEC)=-15550.837 | | E(HARM)=0.000 E(CDIH)=19.471 E(NCS )=0.000 E(NOE )=33.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.829 E(kin)=54.230 temperature=3.700 | | Etotal =105.401 grad(E)=0.306 E(BOND)=50.045 E(ANGL)=45.316 | | E(DIHE)=16.004 E(IMPR)=17.234 E(VDW )=34.564 E(ELEC)=66.265 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=6.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1668.552 E(kin)=6925.372 temperature=472.511 | | Etotal =-8593.924 grad(E)=34.568 E(BOND)=2254.826 E(ANGL)=1951.094 | | E(DIHE)=2331.014 E(IMPR)=276.779 E(VDW )=379.173 E(ELEC)=-15823.579 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=23.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1551.996 E(kin)=6985.458 temperature=476.611 | | Etotal =-8537.454 grad(E)=34.741 E(BOND)=2234.617 E(ANGL)=1968.461 | | E(DIHE)=2324.893 E(IMPR)=293.079 E(VDW )=321.874 E(ELEC)=-15734.480 | | E(HARM)=0.000 E(CDIH)=18.074 E(NCS )=0.000 E(NOE )=36.027 | | 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 50 steps ----------------------- | E(kin)+E(total)=71.398 E(kin)=32.735 temperature=2.233 | | Etotal =79.759 grad(E)=0.169 E(BOND)=43.913 E(ANGL)=25.019 | | E(DIHE)=8.152 E(IMPR)=15.046 E(VDW )=22.187 E(ELEC)=51.407 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=8.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1437.514 E(kin)=6984.139 temperature=476.521 | | Etotal =-8421.653 grad(E)=34.824 E(BOND)=2238.522 E(ANGL)=1996.600 | | E(DIHE)=2312.347 E(IMPR)=305.003 E(VDW )=284.345 E(ELEC)=-15612.051 | | E(HARM)=0.000 E(CDIH)=19.005 E(NCS )=0.000 E(NOE )=34.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.800 E(kin)=48.152 temperature=3.285 | | Etotal =127.403 grad(E)=0.275 E(BOND)=48.167 E(ANGL)=44.425 | | E(DIHE)=16.481 E(IMPR)=18.562 E(VDW )=40.801 E(ELEC)=106.314 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=6.920 | | 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 573299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1694.258 E(kin)=7000.206 temperature=477.617 | | Etotal =-8694.464 grad(E)=34.550 E(BOND)=2279.757 E(ANGL)=1883.934 | | E(DIHE)=2334.724 E(IMPR)=286.536 E(VDW )=286.886 E(ELEC)=-15807.981 | | E(HARM)=0.000 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=27.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1612.477 E(kin)=6966.907 temperature=475.345 | | Etotal =-8579.384 grad(E)=34.694 E(BOND)=2216.776 E(ANGL)=1963.977 | | E(DIHE)=2330.700 E(IMPR)=297.671 E(VDW )=337.867 E(ELEC)=-15770.492 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=26.919 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.613 E(kin)=36.002 temperature=2.456 | | Etotal =50.810 grad(E)=0.172 E(BOND)=41.765 E(ANGL)=27.225 | | E(DIHE)=12.522 E(IMPR)=11.745 E(VDW )=24.127 E(ELEC)=42.715 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1481.254 E(kin)=6979.831 temperature=476.227 | | Etotal =-8461.086 grad(E)=34.791 E(BOND)=2233.086 E(ANGL)=1988.444 | | E(DIHE)=2316.935 E(IMPR)=303.170 E(VDW )=297.726 E(ELEC)=-15651.661 | | E(HARM)=0.000 E(CDIH)=18.554 E(NCS )=0.000 E(NOE )=32.661 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.651 E(kin)=46.029 temperature=3.141 | | Etotal =132.227 grad(E)=0.259 E(BOND)=47.590 E(ANGL)=43.186 | | E(DIHE)=17.495 E(IMPR)=17.406 E(VDW )=43.945 E(ELEC)=116.791 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=7.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.00385 0.03269 0.06493 ang. mom. [amu A/ps] : 93773.95145 -73319.44464-209603.63968 kin. ener. [Kcal/mol] : 1.55696 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-1928.207 E(kin)=6641.003 temperature=453.109 | | Etotal =-8569.210 grad(E)=34.123 E(BOND)=2238.082 E(ANGL)=1936.249 | | E(DIHE)=2334.724 E(IMPR)=401.150 E(VDW )=286.886 E(ELEC)=-15807.981 | | E(HARM)=0.000 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=27.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2178.250 E(kin)=6672.475 temperature=455.256 | | Etotal =-8850.726 grad(E)=33.420 E(BOND)=2165.997 E(ANGL)=1860.718 | | E(DIHE)=2316.466 E(IMPR)=324.027 E(VDW )=383.065 E(ELEC)=-15941.987 | | E(HARM)=0.000 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=30.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2046.753 E(kin)=6627.114 temperature=452.161 | | Etotal =-8673.867 grad(E)=33.828 E(BOND)=2169.960 E(ANGL)=1911.396 | | E(DIHE)=2320.089 E(IMPR)=334.037 E(VDW )=342.135 E(ELEC)=-15794.515 | | E(HARM)=0.000 E(CDIH)=15.003 E(NCS )=0.000 E(NOE )=28.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.875 E(kin)=47.539 temperature=3.244 | | Etotal =69.860 grad(E)=0.207 E(BOND)=49.630 E(ANGL)=39.274 | | E(DIHE)=9.020 E(IMPR)=19.890 E(VDW )=30.769 E(ELEC)=62.802 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=4.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2244.326 E(kin)=6583.173 temperature=449.163 | | Etotal =-8827.499 grad(E)=33.395 E(BOND)=2169.369 E(ANGL)=1888.290 | | E(DIHE)=2308.117 E(IMPR)=314.072 E(VDW )=308.570 E(ELEC)=-15858.829 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=29.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2272.679 E(kin)=6600.886 temperature=450.372 | | Etotal =-8873.565 grad(E)=33.548 E(BOND)=2144.629 E(ANGL)=1874.440 | | E(DIHE)=2312.890 E(IMPR)=322.490 E(VDW )=311.006 E(ELEC)=-15895.602 | | E(HARM)=0.000 E(CDIH)=18.699 E(NCS )=0.000 E(NOE )=37.884 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.030 E(kin)=41.999 temperature=2.866 | | Etotal =49.679 grad(E)=0.242 E(BOND)=49.486 E(ANGL)=24.888 | | E(DIHE)=7.113 E(IMPR)=9.136 E(VDW )=33.137 E(ELEC)=38.068 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2159.716 E(kin)=6614.000 temperature=451.267 | | Etotal =-8773.716 grad(E)=33.688 E(BOND)=2157.294 E(ANGL)=1892.918 | | E(DIHE)=2316.489 E(IMPR)=328.264 E(VDW )=326.571 E(ELEC)=-15845.059 | | E(HARM)=0.000 E(CDIH)=16.851 E(NCS )=0.000 E(NOE )=32.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.276 E(kin)=46.732 temperature=3.189 | | Etotal =116.807 grad(E)=0.265 E(BOND)=51.151 E(ANGL)=37.714 | | E(DIHE)=8.884 E(IMPR)=16.519 E(VDW )=35.562 E(ELEC)=72.465 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=7.434 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2217.732 E(kin)=6624.520 temperature=451.984 | | Etotal =-8842.253 grad(E)=33.630 E(BOND)=2184.899 E(ANGL)=1882.893 | | E(DIHE)=2292.064 E(IMPR)=302.034 E(VDW )=407.322 E(ELEC)=-15968.974 | | E(HARM)=0.000 E(CDIH)=25.962 E(NCS )=0.000 E(NOE )=31.547 | | 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)=-2222.786 E(kin)=6594.125 temperature=449.910 | | Etotal =-8816.912 grad(E)=33.618 E(BOND)=2157.896 E(ANGL)=1877.519 | | E(DIHE)=2315.580 E(IMPR)=317.801 E(VDW )=306.114 E(ELEC)=-15844.317 | | E(HARM)=0.000 E(CDIH)=16.763 E(NCS )=0.000 E(NOE )=35.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.356 E(kin)=30.981 temperature=2.114 | | Etotal =32.688 grad(E)=0.231 E(BOND)=42.941 E(ANGL)=28.613 | | E(DIHE)=8.404 E(IMPR)=13.620 E(VDW )=47.746 E(ELEC)=59.119 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=10.152 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2180.739 E(kin)=6607.375 temperature=450.815 | | Etotal =-8788.115 grad(E)=33.664 E(BOND)=2157.495 E(ANGL)=1887.785 | | E(DIHE)=2316.186 E(IMPR)=324.776 E(VDW )=319.752 E(ELEC)=-15844.811 | | E(HARM)=0.000 E(CDIH)=16.822 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.676 E(kin)=43.170 temperature=2.945 | | Etotal =99.332 grad(E)=0.257 E(BOND)=48.569 E(ANGL)=35.691 | | E(DIHE)=8.738 E(IMPR)=16.373 E(VDW )=41.182 E(ELEC)=68.308 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=8.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2397.081 E(kin)=6592.885 temperature=449.826 | | Etotal =-8989.966 grad(E)=33.047 E(BOND)=2146.126 E(ANGL)=1833.845 | | E(DIHE)=2287.854 E(IMPR)=348.436 E(VDW )=388.446 E(ELEC)=-16041.626 | | E(HARM)=0.000 E(CDIH)=13.747 E(NCS )=0.000 E(NOE )=33.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2330.793 E(kin)=6615.879 temperature=451.395 | | Etotal =-8946.673 grad(E)=33.455 E(BOND)=2146.261 E(ANGL)=1871.990 | | E(DIHE)=2290.208 E(IMPR)=324.668 E(VDW )=366.166 E(ELEC)=-15997.492 | | E(HARM)=0.000 E(CDIH)=16.089 E(NCS )=0.000 E(NOE )=35.438 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.996 E(kin)=50.183 temperature=3.424 | | Etotal =62.172 grad(E)=0.410 E(BOND)=42.622 E(ANGL)=34.903 | | E(DIHE)=9.688 E(IMPR)=12.112 E(VDW )=28.057 E(ELEC)=31.656 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=4.268 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2218.253 E(kin)=6609.501 temperature=450.960 | | Etotal =-8827.754 grad(E)=33.612 E(BOND)=2154.686 E(ANGL)=1883.836 | | E(DIHE)=2309.691 E(IMPR)=324.749 E(VDW )=331.355 E(ELEC)=-15882.982 | | E(HARM)=0.000 E(CDIH)=16.638 E(NCS )=0.000 E(NOE )=34.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.614 E(kin)=45.176 temperature=3.082 | | Etotal =114.369 grad(E)=0.316 E(BOND)=47.403 E(ANGL)=36.148 | | E(DIHE)=14.397 E(IMPR)=15.419 E(VDW )=43.275 E(ELEC)=90.116 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=7.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.04810 -0.03252 -0.01983 ang. mom. [amu A/ps] : 66829.04449 -49027.62764-150136.56692 kin. ener. [Kcal/mol] : 1.10624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-2525.769 E(kin)=6310.805 temperature=430.580 | | Etotal =-8836.574 grad(E)=32.728 E(BOND)=2107.186 E(ANGL)=1886.803 | | E(DIHE)=2287.854 E(IMPR)=487.811 E(VDW )=388.446 E(ELEC)=-16041.626 | | E(HARM)=0.000 E(CDIH)=13.747 E(NCS )=0.000 E(NOE )=33.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2916.166 E(kin)=6285.938 temperature=428.883 | | Etotal =-9202.104 grad(E)=32.075 E(BOND)=2054.998 E(ANGL)=1714.011 | | E(DIHE)=2309.060 E(IMPR)=355.986 E(VDW )=433.493 E(ELEC)=-16112.897 | | E(HARM)=0.000 E(CDIH)=17.007 E(NCS )=0.000 E(NOE )=26.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2833.302 E(kin)=6276.607 temperature=428.247 | | Etotal =-9109.909 grad(E)=32.548 E(BOND)=2069.938 E(ANGL)=1783.610 | | E(DIHE)=2291.132 E(IMPR)=384.302 E(VDW )=386.719 E(ELEC)=-16073.521 | | E(HARM)=0.000 E(CDIH)=14.919 E(NCS )=0.000 E(NOE )=32.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.761 E(kin)=61.544 temperature=4.199 | | Etotal =91.565 grad(E)=0.300 E(BOND)=36.096 E(ANGL)=45.031 | | E(DIHE)=7.965 E(IMPR)=29.579 E(VDW )=31.361 E(ELEC)=37.106 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=6.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3070.870 E(kin)=6248.062 temperature=426.299 | | Etotal =-9318.932 grad(E)=32.182 E(BOND)=2062.007 E(ANGL)=1722.542 | | E(DIHE)=2276.946 E(IMPR)=362.598 E(VDW )=419.303 E(ELEC)=-16206.566 | | E(HARM)=0.000 E(CDIH)=14.786 E(NCS )=0.000 E(NOE )=29.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3010.096 E(kin)=6247.497 temperature=426.260 | | Etotal =-9257.593 grad(E)=32.347 E(BOND)=2044.009 E(ANGL)=1735.923 | | E(DIHE)=2302.004 E(IMPR)=353.931 E(VDW )=391.275 E(ELEC)=-16132.251 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=31.238 | | 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)=57.935 E(kin)=39.240 temperature=2.677 | | Etotal =66.034 grad(E)=0.360 E(BOND)=39.272 E(ANGL)=30.884 | | E(DIHE)=13.199 E(IMPR)=9.877 E(VDW )=17.778 E(ELEC)=42.234 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=3.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2921.699 E(kin)=6262.052 temperature=427.253 | | Etotal =-9183.751 grad(E)=32.447 E(BOND)=2056.973 E(ANGL)=1759.767 | | E(DIHE)=2296.568 E(IMPR)=369.117 E(VDW )=388.997 E(ELEC)=-16102.886 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=32.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.387 E(kin)=53.624 temperature=3.659 | | Etotal =108.742 grad(E)=0.346 E(BOND)=39.883 E(ANGL)=45.380 | | E(DIHE)=12.181 E(IMPR)=26.774 E(VDW )=25.593 E(ELEC)=49.423 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=5.176 | | 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 574465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3169.719 E(kin)=6210.251 temperature=423.719 | | Etotal =-9379.970 grad(E)=32.046 E(BOND)=2042.964 E(ANGL)=1743.574 | | E(DIHE)=2296.078 E(IMPR)=321.507 E(VDW )=496.448 E(ELEC)=-16328.036 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=33.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3175.915 E(kin)=6240.126 temperature=425.758 | | Etotal =-9416.041 grad(E)=32.099 E(BOND)=2026.783 E(ANGL)=1711.790 | | E(DIHE)=2288.284 E(IMPR)=342.787 E(VDW )=409.588 E(ELEC)=-16247.762 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=35.475 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.714 E(kin)=45.853 temperature=3.129 | | Etotal =60.428 grad(E)=0.278 E(BOND)=31.271 E(ANGL)=31.151 | | E(DIHE)=13.013 E(IMPR)=11.358 E(VDW )=36.357 E(ELEC)=47.751 | | E(HARM)=0.000 E(CDIH)=6.176 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3006.437 E(kin)=6254.744 temperature=426.755 | | Etotal =-9261.181 grad(E)=32.331 E(BOND)=2046.910 E(ANGL)=1743.774 | | E(DIHE)=2293.807 E(IMPR)=360.340 E(VDW )=395.861 E(ELEC)=-16151.178 | | E(HARM)=0.000 E(CDIH)=16.071 E(NCS )=0.000 E(NOE )=33.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.674 E(kin)=52.199 temperature=3.561 | | Etotal =145.228 grad(E)=0.365 E(BOND)=39.862 E(ANGL)=46.988 | | E(DIHE)=13.062 E(IMPR)=25.980 E(VDW )=31.169 E(ELEC)=83.980 | | E(HARM)=0.000 E(CDIH)=4.891 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 575665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3177.562 E(kin)=6222.905 temperature=424.583 | | Etotal =-9400.468 grad(E)=32.213 E(BOND)=2024.795 E(ANGL)=1717.017 | | E(DIHE)=2301.583 E(IMPR)=324.781 E(VDW )=379.961 E(ELEC)=-16197.203 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=34.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3169.861 E(kin)=6231.869 temperature=425.194 | | Etotal =-9401.731 grad(E)=32.028 E(BOND)=2018.444 E(ANGL)=1710.974 | | E(DIHE)=2303.848 E(IMPR)=323.746 E(VDW )=407.063 E(ELEC)=-16217.295 | | E(HARM)=0.000 E(CDIH)=15.502 E(NCS )=0.000 E(NOE )=35.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.791 E(kin)=37.024 temperature=2.526 | | Etotal =37.465 grad(E)=0.209 E(BOND)=31.929 E(ANGL)=27.822 | | E(DIHE)=7.950 E(IMPR)=12.812 E(VDW )=81.034 E(ELEC)=70.139 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3047.293 E(kin)=6249.025 temperature=426.365 | | Etotal =-9296.318 grad(E)=32.255 E(BOND)=2039.793 E(ANGL)=1735.574 | | E(DIHE)=2296.317 E(IMPR)=351.192 E(VDW )=398.661 E(ELEC)=-16167.707 | | E(HARM)=0.000 E(CDIH)=15.929 E(NCS )=0.000 E(NOE )=33.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.376 E(kin)=49.843 temperature=3.401 | | Etotal =140.973 grad(E)=0.357 E(BOND)=39.981 E(ANGL)=45.289 | | E(DIHE)=12.754 E(IMPR)=28.255 E(VDW )=48.926 E(ELEC)=85.668 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=5.069 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.01514 0.00387 -0.03113 ang. mom. [amu A/ps] : 238056.22398 168948.68158 -5304.79362 kin. ener. [Kcal/mol] : 0.35644 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-3333.642 E(kin)=5924.422 temperature=404.217 | | Etotal =-9258.064 grad(E)=31.992 E(BOND)=1988.957 E(ANGL)=1765.346 | | E(DIHE)=2301.583 E(IMPR)=454.694 E(VDW )=379.961 E(ELEC)=-16197.203 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=34.363 | | 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 576785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3846.973 E(kin)=5875.526 temperature=400.881 | | Etotal =-9722.499 grad(E)=31.309 E(BOND)=1966.910 E(ANGL)=1698.360 | | E(DIHE)=2286.646 E(IMPR)=332.559 E(VDW )=430.873 E(ELEC)=-16482.417 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=31.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3660.399 E(kin)=5924.841 temperature=404.246 | | Etotal =-9585.240 grad(E)=31.350 E(BOND)=1968.967 E(ANGL)=1666.070 | | E(DIHE)=2297.588 E(IMPR)=362.708 E(VDW )=375.068 E(ELEC)=-16306.466 | | E(HARM)=0.000 E(CDIH)=14.811 E(NCS )=0.000 E(NOE )=36.014 | | 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)=160.498 E(kin)=44.310 temperature=3.023 | | Etotal =136.877 grad(E)=0.293 E(BOND)=36.644 E(ANGL)=41.793 | | E(DIHE)=8.639 E(IMPR)=26.522 E(VDW )=41.727 E(ELEC)=94.026 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=5.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4063.463 E(kin)=5893.142 temperature=402.083 | | Etotal =-9956.605 grad(E)=30.749 E(BOND)=1908.480 E(ANGL)=1595.519 | | E(DIHE)=2301.187 E(IMPR)=342.423 E(VDW )=448.113 E(ELEC)=-16607.135 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=38.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3959.261 E(kin)=5888.958 temperature=401.798 | | Etotal =-9848.219 grad(E)=31.023 E(BOND)=1943.083 E(ANGL)=1605.964 | | E(DIHE)=2279.388 E(IMPR)=336.636 E(VDW )=455.177 E(ELEC)=-16519.347 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=34.490 | | 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)=54.456 E(kin)=25.722 temperature=1.755 | | Etotal =59.732 grad(E)=0.257 E(BOND)=27.456 E(ANGL)=34.872 | | E(DIHE)=7.266 E(IMPR)=11.289 E(VDW )=39.545 E(ELEC)=59.847 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=3.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3809.830 E(kin)=5906.900 temperature=403.022 | | Etotal =-9716.730 grad(E)=31.186 E(BOND)=1956.025 E(ANGL)=1636.017 | | E(DIHE)=2288.488 E(IMPR)=349.672 E(VDW )=415.122 E(ELEC)=-16412.906 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=35.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.552 E(kin)=40.428 temperature=2.758 | | Etotal =168.645 grad(E)=0.320 E(BOND)=34.868 E(ANGL)=48.832 | | E(DIHE)=12.104 E(IMPR)=24.194 E(VDW )=57.069 E(ELEC)=132.442 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3972.945 E(kin)=5835.656 temperature=398.161 | | Etotal =-9808.602 grad(E)=30.957 E(BOND)=1961.988 E(ANGL)=1632.181 | | E(DIHE)=2259.381 E(IMPR)=335.421 E(VDW )=540.544 E(ELEC)=-16580.466 | | E(HARM)=0.000 E(CDIH)=11.135 E(NCS )=0.000 E(NOE )=31.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4009.639 E(kin)=5850.280 temperature=399.159 | | Etotal =-9859.919 grad(E)=31.008 E(BOND)=1947.935 E(ANGL)=1611.666 | | E(DIHE)=2270.350 E(IMPR)=334.015 E(VDW )=480.834 E(ELEC)=-16551.562 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=32.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.164 E(kin)=24.300 temperature=1.658 | | Etotal =32.723 grad(E)=0.194 E(BOND)=34.832 E(ANGL)=26.272 | | E(DIHE)=16.597 E(IMPR)=7.910 E(VDW )=39.012 E(ELEC)=27.929 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=4.323 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3876.433 E(kin)=5888.027 temperature=401.734 | | Etotal =-9764.460 grad(E)=31.127 E(BOND)=1953.328 E(ANGL)=1627.900 | | E(DIHE)=2282.442 E(IMPR)=344.453 E(VDW )=437.026 E(ELEC)=-16459.125 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=34.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.297 E(kin)=44.708 temperature=3.050 | | Etotal =154.512 grad(E)=0.297 E(BOND)=35.064 E(ANGL)=44.176 | | E(DIHE)=16.205 E(IMPR)=21.577 E(VDW )=60.317 E(ELEC)=127.382 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=4.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4016.159 E(kin)=5901.956 temperature=402.685 | | Etotal =-9918.116 grad(E)=30.658 E(BOND)=1969.227 E(ANGL)=1590.210 | | E(DIHE)=2267.212 E(IMPR)=352.473 E(VDW )=427.901 E(ELEC)=-16554.684 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=23.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3991.071 E(kin)=5868.832 temperature=400.424 | | Etotal =-9859.902 grad(E)=30.976 E(BOND)=1948.352 E(ANGL)=1603.526 | | E(DIHE)=2265.985 E(IMPR)=351.872 E(VDW )=450.358 E(ELEC)=-16521.021 | | E(HARM)=0.000 E(CDIH)=11.269 E(NCS )=0.000 E(NOE )=29.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.565 E(kin)=30.698 temperature=2.095 | | Etotal =39.686 grad(E)=0.216 E(BOND)=37.245 E(ANGL)=29.977 | | E(DIHE)=5.942 E(IMPR)=13.364 E(VDW )=35.390 E(ELEC)=25.532 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3905.092 E(kin)=5883.228 temperature=401.407 | | Etotal =-9788.320 grad(E)=31.089 E(BOND)=1952.084 E(ANGL)=1621.806 | | E(DIHE)=2278.328 E(IMPR)=346.308 E(VDW )=440.359 E(ELEC)=-16474.599 | | E(HARM)=0.000 E(CDIH)=14.187 E(NCS )=0.000 E(NOE )=33.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.850 E(kin)=42.471 temperature=2.898 | | Etotal =141.447 grad(E)=0.286 E(BOND)=35.687 E(ANGL)=42.423 | | E(DIHE)=16.018 E(IMPR)=20.104 E(VDW )=55.453 E(ELEC)=114.241 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.00743 0.06295 0.03563 ang. mom. [amu A/ps] :-226408.77000 58267.51466 103310.65564 kin. ener. [Kcal/mol] : 1.55341 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-4243.231 E(kin)=5521.029 temperature=376.694 | | Etotal =-9764.260 grad(E)=30.547 E(BOND)=1936.860 E(ANGL)=1635.443 | | E(DIHE)=2267.212 E(IMPR)=493.463 E(VDW )=427.901 E(ELEC)=-16554.684 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=23.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4706.324 E(kin)=5532.219 temperature=377.458 | | Etotal =-10238.543 grad(E)=29.986 E(BOND)=1884.690 E(ANGL)=1516.380 | | E(DIHE)=2260.697 E(IMPR)=323.975 E(VDW )=474.525 E(ELEC)=-16748.275 | | E(HARM)=0.000 E(CDIH)=16.450 E(NCS )=0.000 E(NOE )=33.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4507.471 E(kin)=5553.424 temperature=378.904 | | Etotal =-10060.894 grad(E)=30.412 E(BOND)=1876.768 E(ANGL)=1557.453 | | E(DIHE)=2268.503 E(IMPR)=376.724 E(VDW )=479.232 E(ELEC)=-16662.655 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=31.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.426 E(kin)=50.016 temperature=3.413 | | Etotal =127.634 grad(E)=0.390 E(BOND)=37.594 E(ANGL)=40.631 | | E(DIHE)=8.571 E(IMPR)=33.443 E(VDW )=27.347 E(ELEC)=83.161 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=6.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4786.646 E(kin)=5563.997 temperature=379.626 | | Etotal =-10350.643 grad(E)=29.945 E(BOND)=1835.961 E(ANGL)=1532.416 | | E(DIHE)=2291.679 E(IMPR)=320.542 E(VDW )=481.717 E(ELEC)=-16856.018 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=31.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4728.167 E(kin)=5507.399 temperature=375.764 | | Etotal =-10235.566 grad(E)=30.085 E(BOND)=1844.930 E(ANGL)=1522.803 | | E(DIHE)=2284.399 E(IMPR)=324.084 E(VDW )=455.709 E(ELEC)=-16715.323 | | E(HARM)=0.000 E(CDIH)=15.202 E(NCS )=0.000 E(NOE )=32.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.098 E(kin)=34.719 temperature=2.369 | | Etotal =53.797 grad(E)=0.240 E(BOND)=31.307 E(ANGL)=29.767 | | E(DIHE)=11.711 E(IMPR)=10.631 E(VDW )=15.844 E(ELEC)=57.196 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=3.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4617.819 E(kin)=5530.411 temperature=377.334 | | Etotal =-10148.230 grad(E)=30.249 E(BOND)=1860.849 E(ANGL)=1540.128 | | E(DIHE)=2276.451 E(IMPR)=350.404 E(VDW )=467.470 E(ELEC)=-16688.989 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=31.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.776 E(kin)=48.817 temperature=3.331 | | Etotal =131.224 grad(E)=0.363 E(BOND)=38.081 E(ANGL)=39.606 | | E(DIHE)=12.980 E(IMPR)=36.173 E(VDW )=25.254 E(ELEC)=76.073 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4936.978 E(kin)=5498.030 temperature=375.125 | | Etotal =-10435.008 grad(E)=29.865 E(BOND)=1857.938 E(ANGL)=1506.492 | | E(DIHE)=2287.581 E(IMPR)=315.466 E(VDW )=512.264 E(ELEC)=-16959.575 | | E(HARM)=0.000 E(CDIH)=17.124 E(NCS )=0.000 E(NOE )=27.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4887.664 E(kin)=5513.794 temperature=376.201 | | Etotal =-10401.458 grad(E)=29.853 E(BOND)=1828.856 E(ANGL)=1502.097 | | E(DIHE)=2282.339 E(IMPR)=327.292 E(VDW )=556.049 E(ELEC)=-16943.744 | | E(HARM)=0.000 E(CDIH)=11.968 E(NCS )=0.000 E(NOE )=33.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.015 E(kin)=37.030 temperature=2.527 | | Etotal =38.819 grad(E)=0.181 E(BOND)=25.107 E(ANGL)=24.580 | | E(DIHE)=8.058 E(IMPR)=16.549 E(VDW )=43.120 E(ELEC)=49.284 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=3.559 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4707.767 E(kin)=5524.872 temperature=376.956 | | Etotal =-10232.639 grad(E)=30.117 E(BOND)=1850.185 E(ANGL)=1527.451 | | E(DIHE)=2278.413 E(IMPR)=342.700 E(VDW )=496.997 E(ELEC)=-16773.908 | | E(HARM)=0.000 E(CDIH)=12.987 E(NCS )=0.000 E(NOE )=32.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.921 E(kin)=45.904 temperature=3.132 | | Etotal =161.963 grad(E)=0.365 E(BOND)=37.475 E(ANGL)=39.605 | | E(DIHE)=11.902 E(IMPR)=32.898 E(VDW )=52.807 E(ELEC)=138.166 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=4.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4973.915 E(kin)=5498.216 temperature=375.138 | | Etotal =-10472.131 grad(E)=29.526 E(BOND)=1766.157 E(ANGL)=1500.262 | | E(DIHE)=2298.880 E(IMPR)=345.185 E(VDW )=525.600 E(ELEC)=-16947.181 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=28.324 | | 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)=-4985.758 E(kin)=5499.878 temperature=375.251 | | Etotal =-10485.637 grad(E)=29.736 E(BOND)=1821.170 E(ANGL)=1482.770 | | E(DIHE)=2275.220 E(IMPR)=319.584 E(VDW )=555.063 E(ELEC)=-16980.909 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=29.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.982 E(kin)=33.934 temperature=2.315 | | Etotal =43.291 grad(E)=0.129 E(BOND)=42.214 E(ANGL)=32.787 | | E(DIHE)=13.595 E(IMPR)=9.465 E(VDW )=37.426 E(ELEC)=59.998 | | E(HARM)=0.000 E(CDIH)=3.732 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)=-4777.265 E(kin)=5518.624 temperature=376.530 | | Etotal =-10295.889 grad(E)=30.022 E(BOND)=1842.931 E(ANGL)=1516.281 | | E(DIHE)=2277.615 E(IMPR)=336.921 E(VDW )=511.513 E(ELEC)=-16825.658 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=31.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.631 E(kin)=44.558 temperature=3.040 | | Etotal =179.288 grad(E)=0.362 E(BOND)=40.701 E(ANGL)=42.655 | | E(DIHE)=12.425 E(IMPR)=30.566 E(VDW )=55.442 E(ELEC)=152.485 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=4.621 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.00446 -0.04284 0.00077 ang. mom. [amu A/ps] : -94567.61261 101317.55067 -56638.30758 kin. ener. [Kcal/mol] : 0.54534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-5162.628 E(kin)=5155.264 temperature=351.738 | | Etotal =-10317.891 grad(E)=29.581 E(BOND)=1739.017 E(ANGL)=1543.568 | | E(DIHE)=2298.880 E(IMPR)=483.259 E(VDW )=525.600 E(ELEC)=-16947.181 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=28.324 | | 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 586916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5611.051 E(kin)=5142.170 temperature=350.845 | | Etotal =-10753.221 grad(E)=29.101 E(BOND)=1809.955 E(ANGL)=1399.624 | | E(DIHE)=2260.539 E(IMPR)=336.041 E(VDW )=530.912 E(ELEC)=-17139.437 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=37.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5439.887 E(kin)=5185.467 temperature=353.799 | | Etotal =-10625.354 grad(E)=29.110 E(BOND)=1796.492 E(ANGL)=1419.193 | | E(DIHE)=2269.224 E(IMPR)=355.831 E(VDW )=578.564 E(ELEC)=-17091.251 | | E(HARM)=0.000 E(CDIH)=11.032 E(NCS )=0.000 E(NOE )=35.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.909 E(kin)=42.356 temperature=2.890 | | Etotal =132.307 grad(E)=0.350 E(BOND)=30.703 E(ANGL)=44.131 | | E(DIHE)=13.916 E(IMPR)=32.244 E(VDW )=35.777 E(ELEC)=73.897 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=4.890 | | 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 587406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5840.779 E(kin)=5186.911 temperature=353.898 | | Etotal =-11027.690 grad(E)=28.584 E(BOND)=1788.808 E(ANGL)=1318.937 | | E(DIHE)=2280.973 E(IMPR)=306.751 E(VDW )=598.676 E(ELEC)=-17365.950 | | E(HARM)=0.000 E(CDIH)=16.123 E(NCS )=0.000 E(NOE )=27.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5720.405 E(kin)=5158.758 temperature=351.977 | | Etotal =-10879.163 grad(E)=28.699 E(BOND)=1765.341 E(ANGL)=1396.646 | | E(DIHE)=2263.455 E(IMPR)=327.280 E(VDW )=573.395 E(ELEC)=-17250.417 | | E(HARM)=0.000 E(CDIH)=12.084 E(NCS )=0.000 E(NOE )=33.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.142 E(kin)=36.571 temperature=2.495 | | Etotal =81.860 grad(E)=0.199 E(BOND)=27.769 E(ANGL)=33.577 | | E(DIHE)=12.702 E(IMPR)=12.958 E(VDW )=11.831 E(ELEC)=68.782 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5580.146 E(kin)=5172.112 temperature=352.888 | | Etotal =-10752.259 grad(E)=28.904 E(BOND)=1780.917 E(ANGL)=1407.920 | | E(DIHE)=2266.339 E(IMPR)=341.555 E(VDW )=575.979 E(ELEC)=-17170.834 | | E(HARM)=0.000 E(CDIH)=11.558 E(NCS )=0.000 E(NOE )=34.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.663 E(kin)=41.762 temperature=2.849 | | Etotal =167.952 grad(E)=0.351 E(BOND)=33.159 E(ANGL)=40.799 | | E(DIHE)=13.631 E(IMPR)=28.418 E(VDW )=26.771 E(ELEC)=106.908 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=5.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5952.665 E(kin)=5179.012 temperature=353.359 | | Etotal =-11131.677 grad(E)=28.344 E(BOND)=1732.002 E(ANGL)=1316.119 | | E(DIHE)=2277.873 E(IMPR)=321.217 E(VDW )=659.538 E(ELEC)=-17483.551 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=31.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5898.395 E(kin)=5142.860 temperature=350.892 | | Etotal =-11041.255 grad(E)=28.447 E(BOND)=1747.954 E(ANGL)=1352.157 | | E(DIHE)=2284.290 E(IMPR)=314.785 E(VDW )=627.610 E(ELEC)=-17412.803 | | E(HARM)=0.000 E(CDIH)=12.515 E(NCS )=0.000 E(NOE )=32.237 | | 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)=27.809 E(kin)=30.350 temperature=2.071 | | Etotal =42.313 grad(E)=0.155 E(BOND)=26.608 E(ANGL)=28.910 | | E(DIHE)=9.917 E(IMPR)=11.726 E(VDW )=18.560 E(ELEC)=37.226 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5686.229 E(kin)=5162.361 temperature=352.223 | | Etotal =-10848.591 grad(E)=28.752 E(BOND)=1769.929 E(ANGL)=1389.332 | | E(DIHE)=2272.323 E(IMPR)=332.632 E(VDW )=593.189 E(ELEC)=-17251.490 | | E(HARM)=0.000 E(CDIH)=11.877 E(NCS )=0.000 E(NOE )=33.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.580 E(kin)=40.742 temperature=2.780 | | Etotal =194.838 grad(E)=0.369 E(BOND)=34.791 E(ANGL)=45.600 | | E(DIHE)=15.108 E(IMPR)=27.267 E(VDW )=34.423 E(ELEC)=145.232 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5971.134 E(kin)=5102.904 temperature=348.166 | | Etotal =-11074.038 grad(E)=28.556 E(BOND)=1786.693 E(ANGL)=1339.571 | | E(DIHE)=2271.466 E(IMPR)=312.178 E(VDW )=723.418 E(ELEC)=-17551.060 | | E(HARM)=0.000 E(CDIH)=9.225 E(NCS )=0.000 E(NOE )=34.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5952.264 E(kin)=5130.195 temperature=350.028 | | Etotal =-11082.459 grad(E)=28.451 E(BOND)=1751.245 E(ANGL)=1367.419 | | E(DIHE)=2278.716 E(IMPR)=304.561 E(VDW )=701.561 E(ELEC)=-17528.090 | | E(HARM)=0.000 E(CDIH)=12.680 E(NCS )=0.000 E(NOE )=29.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.172 E(kin)=30.350 temperature=2.071 | | Etotal =33.998 grad(E)=0.184 E(BOND)=21.317 E(ANGL)=25.472 | | E(DIHE)=7.193 E(IMPR)=10.177 E(VDW )=39.785 E(ELEC)=52.426 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5752.738 E(kin)=5154.320 temperature=351.674 | | Etotal =-10907.058 grad(E)=28.677 E(BOND)=1765.258 E(ANGL)=1383.854 | | E(DIHE)=2273.921 E(IMPR)=325.614 E(VDW )=620.282 E(ELEC)=-17320.640 | | E(HARM)=0.000 E(CDIH)=12.078 E(NCS )=0.000 E(NOE )=32.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.648 E(kin)=40.856 temperature=2.788 | | Etotal =197.523 grad(E)=0.357 E(BOND)=32.968 E(ANGL)=42.564 | | E(DIHE)=13.849 E(IMPR)=27.042 E(VDW )=59.047 E(ELEC)=175.646 | | E(HARM)=0.000 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.02112 -0.03442 -0.00709 ang. mom. [amu A/ps] : 22938.01330 -98095.57512 -18239.32299 kin. ener. [Kcal/mol] : 0.49383 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-6077.003 E(kin)=4861.281 temperature=331.680 | | Etotal =-10938.283 grad(E)=28.624 E(BOND)=1756.904 E(ANGL)=1380.242 | | E(DIHE)=2271.466 E(IMPR)=437.050 E(VDW )=723.418 E(ELEC)=-17551.060 | | E(HARM)=0.000 E(CDIH)=9.225 E(NCS )=0.000 E(NOE )=34.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6576.716 E(kin)=4776.827 temperature=325.918 | | Etotal =-11353.544 grad(E)=27.998 E(BOND)=1687.224 E(ANGL)=1285.389 | | E(DIHE)=2280.960 E(IMPR)=322.731 E(VDW )=661.469 E(ELEC)=-17636.138 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=33.411 | | 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)=-6400.589 E(kin)=4822.811 temperature=329.055 | | Etotal =-11223.400 grad(E)=28.353 E(BOND)=1705.868 E(ANGL)=1321.937 | | E(DIHE)=2273.922 E(IMPR)=332.870 E(VDW )=651.550 E(ELEC)=-17554.537 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=33.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.225 E(kin)=55.156 temperature=3.763 | | Etotal =119.683 grad(E)=0.361 E(BOND)=33.609 E(ANGL)=34.380 | | E(DIHE)=5.514 E(IMPR)=25.769 E(VDW )=29.859 E(ELEC)=42.704 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6678.970 E(kin)=4701.571 temperature=320.783 | | Etotal =-11380.541 grad(E)=28.464 E(BOND)=1742.202 E(ANGL)=1272.319 | | E(DIHE)=2277.343 E(IMPR)=312.798 E(VDW )=665.773 E(ELEC)=-17688.851 | | E(HARM)=0.000 E(CDIH)=12.479 E(NCS )=0.000 E(NOE )=25.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6623.353 E(kin)=4775.750 temperature=325.845 | | Etotal =-11399.103 grad(E)=28.060 E(BOND)=1683.611 E(ANGL)=1292.832 | | E(DIHE)=2268.431 E(IMPR)=318.523 E(VDW )=657.531 E(ELEC)=-17664.157 | | E(HARM)=0.000 E(CDIH)=13.137 E(NCS )=0.000 E(NOE )=30.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.587 E(kin)=33.650 temperature=2.296 | | Etotal =44.607 grad(E)=0.258 E(BOND)=28.552 E(ANGL)=24.539 | | E(DIHE)=5.336 E(IMPR)=11.642 E(VDW )=17.559 E(ELEC)=26.939 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=4.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6511.971 E(kin)=4799.280 temperature=327.450 | | Etotal =-11311.251 grad(E)=28.207 E(BOND)=1694.739 E(ANGL)=1307.384 | | E(DIHE)=2271.176 E(IMPR)=325.697 E(VDW )=654.541 E(ELEC)=-17609.347 | | E(HARM)=0.000 E(CDIH)=12.277 E(NCS )=0.000 E(NOE )=32.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.032 E(kin)=51.390 temperature=3.506 | | Etotal =125.995 grad(E)=0.346 E(BOND)=33.109 E(ANGL)=33.224 | | E(DIHE)=6.081 E(IMPR)=21.242 E(VDW )=24.675 E(ELEC)=65.412 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=4.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6767.272 E(kin)=4823.436 temperature=329.098 | | Etotal =-11590.708 grad(E)=27.609 E(BOND)=1639.784 E(ANGL)=1268.560 | | E(DIHE)=2274.709 E(IMPR)=299.806 E(VDW )=634.724 E(ELEC)=-17754.747 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=37.556 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6719.422 E(kin)=4775.788 temperature=325.847 | | Etotal =-11495.209 grad(E)=27.911 E(BOND)=1676.832 E(ANGL)=1300.784 | | E(DIHE)=2276.542 E(IMPR)=293.052 E(VDW )=657.384 E(ELEC)=-17743.726 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=33.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.953 E(kin)=30.788 temperature=2.101 | | Etotal =44.174 grad(E)=0.221 E(BOND)=29.110 E(ANGL)=24.966 | | E(DIHE)=6.964 E(IMPR)=10.394 E(VDW )=31.006 E(ELEC)=25.715 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6581.121 E(kin)=4791.449 temperature=326.916 | | Etotal =-11372.571 grad(E)=28.108 E(BOND)=1688.770 E(ANGL)=1305.184 | | E(DIHE)=2272.965 E(IMPR)=314.815 E(VDW )=655.488 E(ELEC)=-17654.140 | | E(HARM)=0.000 E(CDIH)=11.819 E(NCS )=0.000 E(NOE )=32.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.739 E(kin)=46.896 temperature=3.200 | | Etotal =136.944 grad(E)=0.340 E(BOND)=32.933 E(ANGL)=30.876 | | E(DIHE)=6.871 E(IMPR)=23.951 E(VDW )=26.985 E(ELEC)=84.177 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=4.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6751.022 E(kin)=4796.918 temperature=327.289 | | Etotal =-11547.941 grad(E)=27.614 E(BOND)=1645.528 E(ANGL)=1276.808 | | E(DIHE)=2276.859 E(IMPR)=287.548 E(VDW )=637.714 E(ELEC)=-17714.899 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=30.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6751.445 E(kin)=4760.780 temperature=324.823 | | Etotal =-11512.225 grad(E)=27.864 E(BOND)=1669.104 E(ANGL)=1293.116 | | E(DIHE)=2279.939 E(IMPR)=293.495 E(VDW )=672.674 E(ELEC)=-17758.970 | | E(HARM)=0.000 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=30.086 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.863 E(kin)=32.151 temperature=2.194 | | Etotal =38.693 grad(E)=0.235 E(BOND)=24.035 E(ANGL)=29.337 | | E(DIHE)=6.206 E(IMPR)=6.282 E(VDW )=18.784 E(ELEC)=16.518 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=2.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6623.702 E(kin)=4783.782 temperature=326.393 | | Etotal =-11407.484 grad(E)=28.047 E(BOND)=1683.854 E(ANGL)=1302.167 | | E(DIHE)=2274.708 E(IMPR)=309.485 E(VDW )=659.785 E(ELEC)=-17680.348 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=31.917 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.302 E(kin)=45.653 temperature=3.115 | | Etotal =134.523 grad(E)=0.334 E(BOND)=32.099 E(ANGL)=30.943 | | E(DIHE)=7.359 E(IMPR)=22.920 E(VDW )=26.262 E(ELEC)=86.273 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=4.159 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.01149 0.00845 -0.01780 ang. mom. [amu A/ps] : -11389.71407 119859.75660 5202.78422 kin. ener. [Kcal/mol] : 0.15283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-7091.012 E(kin)=4335.154 temperature=295.783 | | Etotal =-11426.166 grad(E)=27.803 E(BOND)=1615.913 E(ANGL)=1315.466 | | E(DIHE)=2276.859 E(IMPR)=400.280 E(VDW )=637.714 E(ELEC)=-17714.899 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=30.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7448.769 E(kin)=4434.524 temperature=302.563 | | Etotal =-11883.293 grad(E)=27.024 E(BOND)=1597.084 E(ANGL)=1234.110 | | E(DIHE)=2268.625 E(IMPR)=255.993 E(VDW )=674.743 E(ELEC)=-17962.801 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=39.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7292.657 E(kin)=4442.624 temperature=303.116 | | Etotal =-11735.281 grad(E)=27.134 E(BOND)=1605.013 E(ANGL)=1239.856 | | E(DIHE)=2277.021 E(IMPR)=303.886 E(VDW )=662.981 E(ELEC)=-17865.789 | | E(HARM)=0.000 E(CDIH)=8.880 E(NCS )=0.000 E(NOE )=32.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.437 E(kin)=35.587 temperature=2.428 | | Etotal =112.719 grad(E)=0.287 E(BOND)=34.203 E(ANGL)=40.814 | | E(DIHE)=8.400 E(IMPR)=20.772 E(VDW )=23.092 E(ELEC)=79.016 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=4.617 | | 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 598145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7556.883 E(kin)=4400.089 temperature=300.214 | | Etotal =-11956.971 grad(E)=27.021 E(BOND)=1616.575 E(ANGL)=1247.671 | | E(DIHE)=2256.730 E(IMPR)=288.956 E(VDW )=765.041 E(ELEC)=-18168.981 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=27.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7519.846 E(kin)=4410.305 temperature=300.911 | | Etotal =-11930.151 grad(E)=26.807 E(BOND)=1584.185 E(ANGL)=1229.053 | | E(DIHE)=2263.649 E(IMPR)=293.499 E(VDW )=740.485 E(ELEC)=-18085.599 | | E(HARM)=0.000 E(CDIH)=12.598 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)=28.570 E(kin)=30.745 temperature=2.098 | | Etotal =36.583 grad(E)=0.211 E(BOND)=21.466 E(ANGL)=21.844 | | E(DIHE)=5.276 E(IMPR)=13.364 E(VDW )=55.523 E(ELEC)=66.087 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7406.251 E(kin)=4426.465 temperature=302.013 | | Etotal =-11832.716 grad(E)=26.971 E(BOND)=1594.599 E(ANGL)=1234.454 | | E(DIHE)=2270.335 E(IMPR)=298.692 E(VDW )=701.733 E(ELEC)=-17975.694 | | E(HARM)=0.000 E(CDIH)=10.739 E(NCS )=0.000 E(NOE )=32.426 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.984 E(kin)=36.973 temperature=2.523 | | Etotal =128.513 grad(E)=0.300 E(BOND)=30.394 E(ANGL)=33.176 | | E(DIHE)=9.690 E(IMPR)=18.222 E(VDW )=57.531 E(ELEC)=131.851 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7616.856 E(kin)=4402.177 temperature=300.356 | | Etotal =-12019.033 grad(E)=26.537 E(BOND)=1567.314 E(ANGL)=1159.964 | | E(DIHE)=2275.909 E(IMPR)=289.810 E(VDW )=739.060 E(ELEC)=-18105.550 | | E(HARM)=0.000 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=41.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7634.680 E(kin)=4403.302 temperature=300.433 | | Etotal =-12037.982 grad(E)=26.634 E(BOND)=1569.861 E(ANGL)=1193.867 | | E(DIHE)=2261.192 E(IMPR)=283.059 E(VDW )=755.189 E(ELEC)=-18144.634 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=31.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.716 E(kin)=34.892 temperature=2.381 | | Etotal =34.460 grad(E)=0.229 E(BOND)=22.931 E(ANGL)=24.752 | | E(DIHE)=8.943 E(IMPR)=10.612 E(VDW )=27.314 E(ELEC)=52.685 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=3.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7482.394 E(kin)=4418.744 temperature=301.486 | | Etotal =-11901.138 grad(E)=26.858 E(BOND)=1586.353 E(ANGL)=1220.925 | | E(DIHE)=2267.287 E(IMPR)=293.481 E(VDW )=719.552 E(ELEC)=-18032.008 | | E(HARM)=0.000 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=32.166 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.628 E(kin)=37.899 temperature=2.586 | | Etotal =144.116 grad(E)=0.320 E(BOND)=30.449 E(ANGL)=36.112 | | E(DIHE)=10.385 E(IMPR)=17.697 E(VDW )=55.590 E(ELEC)=137.322 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=4.241 | | 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 600459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7769.633 E(kin)=4396.740 temperature=299.985 | | Etotal =-12166.373 grad(E)=26.375 E(BOND)=1573.032 E(ANGL)=1159.429 | | E(DIHE)=2247.030 E(IMPR)=264.333 E(VDW )=789.478 E(ELEC)=-18251.999 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=41.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7684.271 E(kin)=4415.901 temperature=301.292 | | Etotal =-12100.172 grad(E)=26.575 E(BOND)=1572.678 E(ANGL)=1194.757 | | E(DIHE)=2255.751 E(IMPR)=280.886 E(VDW )=764.583 E(ELEC)=-18213.935 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=33.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.835 E(kin)=23.506 temperature=1.604 | | Etotal =62.740 grad(E)=0.211 E(BOND)=23.029 E(ANGL)=27.726 | | E(DIHE)=9.808 E(IMPR)=9.165 E(VDW )=24.813 E(ELEC)=41.943 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=4.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7532.864 E(kin)=4418.033 temperature=301.438 | | Etotal =-11950.897 grad(E)=26.788 E(BOND)=1582.934 E(ANGL)=1214.383 | | E(DIHE)=2264.403 E(IMPR)=290.333 E(VDW )=730.809 E(ELEC)=-18077.489 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=32.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.012 E(kin)=34.884 temperature=2.380 | | Etotal =154.883 grad(E)=0.321 E(BOND)=29.377 E(ANGL)=36.036 | | E(DIHE)=11.397 E(IMPR)=16.901 E(VDW )=53.402 E(ELEC)=144.183 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=4.476 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.03899 0.05921 -0.00426 ang. mom. [amu A/ps] : 36428.18649 159197.47937 51707.65160 kin. ener. [Kcal/mol] : 1.48197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-8062.037 E(kin)=4008.340 temperature=273.485 | | Etotal =-12070.377 grad(E)=26.657 E(BOND)=1545.363 E(ANGL)=1197.344 | | E(DIHE)=2247.030 E(IMPR)=350.082 E(VDW )=789.478 E(ELEC)=-18251.999 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=41.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8402.143 E(kin)=4039.954 temperature=275.642 | | Etotal =-12442.097 grad(E)=26.150 E(BOND)=1532.661 E(ANGL)=1120.088 | | E(DIHE)=2263.774 E(IMPR)=261.455 E(VDW )=703.770 E(ELEC)=-18376.908 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=42.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8261.712 E(kin)=4073.376 temperature=277.922 | | Etotal =-12335.088 grad(E)=26.141 E(BOND)=1529.031 E(ANGL)=1145.935 | | E(DIHE)=2256.330 E(IMPR)=279.091 E(VDW )=757.990 E(ELEC)=-18354.021 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=35.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.172 E(kin)=34.285 temperature=2.339 | | Etotal =107.641 grad(E)=0.221 E(BOND)=33.674 E(ANGL)=28.552 | | E(DIHE)=6.442 E(IMPR)=17.787 E(VDW )=33.873 E(ELEC)=52.577 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=4.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8532.480 E(kin)=4069.818 temperature=277.680 | | Etotal =-12602.298 grad(E)=25.498 E(BOND)=1531.993 E(ANGL)=1084.846 | | E(DIHE)=2253.603 E(IMPR)=259.789 E(VDW )=841.287 E(ELEC)=-18620.707 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=36.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8454.069 E(kin)=4046.237 temperature=276.071 | | Etotal =-12500.306 grad(E)=25.823 E(BOND)=1508.585 E(ANGL)=1113.449 | | E(DIHE)=2258.068 E(IMPR)=262.741 E(VDW )=762.166 E(ELEC)=-18449.732 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=33.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.410 E(kin)=23.840 temperature=1.627 | | Etotal =51.803 grad(E)=0.204 E(BOND)=34.069 E(ANGL)=26.214 | | E(DIHE)=6.240 E(IMPR)=9.387 E(VDW )=55.651 E(ELEC)=101.109 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=3.020 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8357.890 E(kin)=4059.807 temperature=276.996 | | Etotal =-12417.697 grad(E)=25.982 E(BOND)=1518.808 E(ANGL)=1129.692 | | E(DIHE)=2257.199 E(IMPR)=270.916 E(VDW )=760.078 E(ELEC)=-18401.877 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=34.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.672 E(kin)=32.497 temperature=2.217 | | Etotal =118.150 grad(E)=0.266 E(BOND)=35.381 E(ANGL)=31.860 | | E(DIHE)=6.401 E(IMPR)=16.403 E(VDW )=46.115 E(ELEC)=93.722 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 603664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8587.172 E(kin)=4047.523 temperature=276.158 | | Etotal =-12634.695 grad(E)=25.626 E(BOND)=1487.590 E(ANGL)=1117.861 | | E(DIHE)=2261.503 E(IMPR)=279.083 E(VDW )=833.395 E(ELEC)=-18664.522 | | E(HARM)=0.000 E(CDIH)=10.352 E(NCS )=0.000 E(NOE )=40.043 | | 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)=-8555.448 E(kin)=4037.200 temperature=275.454 | | Etotal =-12592.648 grad(E)=25.626 E(BOND)=1495.545 E(ANGL)=1103.606 | | E(DIHE)=2255.525 E(IMPR)=274.870 E(VDW )=880.551 E(ELEC)=-18647.112 | | E(HARM)=0.000 E(CDIH)=10.435 E(NCS )=0.000 E(NOE )=33.932 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.819 E(kin)=28.021 temperature=1.912 | | Etotal =30.590 grad(E)=0.191 E(BOND)=29.391 E(ANGL)=19.590 | | E(DIHE)=6.134 E(IMPR)=7.601 E(VDW )=37.993 E(ELEC)=45.071 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=3.917 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8423.743 E(kin)=4052.271 temperature=276.482 | | Etotal =-12476.014 grad(E)=25.863 E(BOND)=1511.054 E(ANGL)=1120.996 | | E(DIHE)=2256.641 E(IMPR)=272.234 E(VDW )=800.235 E(ELEC)=-18483.622 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=34.293 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.233 E(kin)=32.853 temperature=2.242 | | Etotal =128.140 grad(E)=0.296 E(BOND)=35.253 E(ANGL)=30.917 | | E(DIHE)=6.362 E(IMPR)=14.217 E(VDW )=71.583 E(ELEC)=141.059 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8635.086 E(kin)=4037.577 temperature=275.480 | | Etotal =-12672.663 grad(E)=25.479 E(BOND)=1415.124 E(ANGL)=1080.704 | | E(DIHE)=2278.766 E(IMPR)=276.240 E(VDW )=886.922 E(ELEC)=-18657.910 | | E(HARM)=0.000 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=37.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8639.895 E(kin)=4036.443 temperature=275.402 | | Etotal =-12676.338 grad(E)=25.449 E(BOND)=1478.016 E(ANGL)=1109.348 | | E(DIHE)=2267.648 E(IMPR)=271.905 E(VDW )=855.352 E(ELEC)=-18701.653 | | E(HARM)=0.000 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=33.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.945 E(kin)=27.071 temperature=1.847 | | Etotal =31.178 grad(E)=0.183 E(BOND)=33.583 E(ANGL)=16.294 | | E(DIHE)=6.795 E(IMPR)=10.621 E(VDW )=25.374 E(ELEC)=32.674 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8477.781 E(kin)=4048.314 temperature=276.212 | | Etotal =-12526.095 grad(E)=25.760 E(BOND)=1502.794 E(ANGL)=1118.084 | | E(DIHE)=2259.393 E(IMPR)=272.152 E(VDW )=814.015 E(ELEC)=-18538.129 | | E(HARM)=0.000 E(CDIH)=11.535 E(NCS )=0.000 E(NOE )=34.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.559 E(kin)=32.244 temperature=2.200 | | Etotal =141.712 grad(E)=0.326 E(BOND)=37.665 E(ANGL)=28.437 | | E(DIHE)=8.038 E(IMPR)=13.409 E(VDW )=67.629 E(ELEC)=155.252 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=3.926 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.01000 0.00579 -0.01789 ang. mom. [amu A/ps] : 13433.54147 145728.53143 175473.74254 kin. ener. [Kcal/mol] : 0.13328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-8936.387 E(kin)=3637.730 temperature=248.199 | | Etotal =-12574.117 grad(E)=26.025 E(BOND)=1392.936 E(ANGL)=1116.005 | | E(DIHE)=2278.766 E(IMPR)=361.673 E(VDW )=886.922 E(ELEC)=-18657.910 | | E(HARM)=0.000 E(CDIH)=10.438 E(NCS )=0.000 E(NOE )=37.054 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9342.096 E(kin)=3707.116 temperature=252.933 | | Etotal =-13049.212 grad(E)=24.774 E(BOND)=1393.089 E(ANGL)=1004.267 | | E(DIHE)=2269.027 E(IMPR)=244.616 E(VDW )=838.250 E(ELEC)=-18842.304 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=32.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9176.470 E(kin)=3714.886 temperature=253.463 | | Etotal =-12891.356 grad(E)=25.167 E(BOND)=1434.432 E(ANGL)=1050.017 | | E(DIHE)=2275.682 E(IMPR)=265.589 E(VDW )=839.927 E(ELEC)=-18800.280 | | E(HARM)=0.000 E(CDIH)=9.986 E(NCS )=0.000 E(NOE )=33.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.136 E(kin)=27.037 temperature=1.845 | | Etotal =109.901 grad(E)=0.258 E(BOND)=33.087 E(ANGL)=30.971 | | E(DIHE)=5.055 E(IMPR)=20.709 E(VDW )=18.804 E(ELEC)=55.274 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=2.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9386.983 E(kin)=3700.077 temperature=252.453 | | Etotal =-13087.060 grad(E)=24.554 E(BOND)=1403.424 E(ANGL)=994.140 | | E(DIHE)=2263.308 E(IMPR)=241.877 E(VDW )=977.138 E(ELEC)=-19008.214 | | E(HARM)=0.000 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=31.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9379.668 E(kin)=3669.113 temperature=250.340 | | Etotal =-13048.781 grad(E)=24.797 E(BOND)=1414.593 E(ANGL)=1022.807 | | E(DIHE)=2265.210 E(IMPR)=254.065 E(VDW )=933.588 E(ELEC)=-18979.091 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=28.746 | | 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)=9.462 E(kin)=22.173 temperature=1.513 | | Etotal =20.982 grad(E)=0.209 E(BOND)=31.170 E(ANGL)=18.646 | | E(DIHE)=8.979 E(IMPR)=10.648 E(VDW )=39.979 E(ELEC)=43.963 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=2.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9278.069 E(kin)=3692.000 temperature=251.901 | | Etotal =-12970.069 grad(E)=24.982 E(BOND)=1424.513 E(ANGL)=1036.412 | | E(DIHE)=2270.446 E(IMPR)=259.827 E(VDW )=886.757 E(ELEC)=-18889.685 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=31.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.895 E(kin)=33.691 temperature=2.299 | | Etotal =111.601 grad(E)=0.299 E(BOND)=33.639 E(ANGL)=28.957 | | E(DIHE)=8.972 E(IMPR)=17.445 E(VDW )=56.294 E(ELEC)=102.407 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9539.855 E(kin)=3611.303 temperature=246.396 | | Etotal =-13151.157 grad(E)=24.762 E(BOND)=1390.962 E(ANGL)=1051.578 | | E(DIHE)=2252.035 E(IMPR)=260.193 E(VDW )=955.039 E(ELEC)=-19101.182 | | E(HARM)=0.000 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=29.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9485.019 E(kin)=3681.481 temperature=251.184 | | Etotal =-13166.501 grad(E)=24.567 E(BOND)=1407.744 E(ANGL)=1015.898 | | E(DIHE)=2255.584 E(IMPR)=239.510 E(VDW )=1015.450 E(ELEC)=-19144.227 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=34.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.675 E(kin)=22.464 temperature=1.533 | | Etotal =49.954 grad(E)=0.208 E(BOND)=23.836 E(ANGL)=22.269 | | E(DIHE)=2.966 E(IMPR)=9.545 E(VDW )=33.927 E(ELEC)=68.328 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=2.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9347.052 E(kin)=3688.494 temperature=251.662 | | Etotal =-13035.546 grad(E)=24.844 E(BOND)=1418.923 E(ANGL)=1029.574 | | E(DIHE)=2265.492 E(IMPR)=253.055 E(VDW )=929.655 E(ELEC)=-18974.533 | | E(HARM)=0.000 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=32.075 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.482 E(kin)=30.814 temperature=2.102 | | Etotal =133.077 grad(E)=0.335 E(BOND)=31.721 E(ANGL)=28.598 | | E(DIHE)=10.281 E(IMPR)=18.027 E(VDW )=78.592 E(ELEC)=151.479 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=3.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9551.560 E(kin)=3696.383 temperature=252.200 | | Etotal =-13247.943 grad(E)=24.489 E(BOND)=1342.677 E(ANGL)=1023.950 | | E(DIHE)=2249.384 E(IMPR)=242.189 E(VDW )=952.475 E(ELEC)=-19103.436 | | E(HARM)=0.000 E(CDIH)=9.724 E(NCS )=0.000 E(NOE )=35.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9535.245 E(kin)=3667.245 temperature=250.212 | | Etotal =-13202.490 grad(E)=24.502 E(BOND)=1395.983 E(ANGL)=1010.999 | | E(DIHE)=2249.235 E(IMPR)=251.867 E(VDW )=942.882 E(ELEC)=-19097.060 | | E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=33.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.850 E(kin)=19.974 temperature=1.363 | | Etotal =23.843 grad(E)=0.143 E(BOND)=29.730 E(ANGL)=19.017 | | E(DIHE)=3.292 E(IMPR)=9.406 E(VDW )=12.380 E(ELEC)=37.542 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=2.561 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9394.101 E(kin)=3683.181 temperature=251.300 | | Etotal =-13077.282 grad(E)=24.758 E(BOND)=1413.188 E(ANGL)=1024.930 | | E(DIHE)=2261.428 E(IMPR)=252.758 E(VDW )=932.962 E(ELEC)=-19005.165 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=32.344 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.858 E(kin)=29.942 temperature=2.043 | | Etotal =136.565 grad(E)=0.333 E(BOND)=32.777 E(ANGL)=27.722 | | E(DIHE)=11.469 E(IMPR)=16.313 E(VDW )=68.584 E(ELEC)=142.747 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.00044 0.00290 -0.01544 ang. mom. [amu A/ps] : -74615.49639 -60172.66312 87370.60670 kin. ener. [Kcal/mol] : 0.07260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-9864.115 E(kin)=3293.197 temperature=224.692 | | Etotal =-13157.313 grad(E)=25.264 E(BOND)=1320.698 E(ANGL)=1057.212 | | E(DIHE)=2249.384 E(IMPR)=321.536 E(VDW )=952.475 E(ELEC)=-19103.436 | | E(HARM)=0.000 E(CDIH)=9.724 E(NCS )=0.000 E(NOE )=35.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10259.506 E(kin)=3313.608 temperature=226.084 | | Etotal =-13573.114 grad(E)=24.077 E(BOND)=1308.786 E(ANGL)=947.057 | | E(DIHE)=2246.708 E(IMPR)=245.481 E(VDW )=1023.254 E(ELEC)=-19388.640 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=35.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10074.778 E(kin)=3346.208 temperature=228.308 | | Etotal =-13420.986 grad(E)=24.351 E(BOND)=1358.391 E(ANGL)=973.655 | | E(DIHE)=2249.641 E(IMPR)=247.448 E(VDW )=944.759 E(ELEC)=-19238.658 | | E(HARM)=0.000 E(CDIH)=9.298 E(NCS )=0.000 E(NOE )=34.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.900 E(kin)=23.594 temperature=1.610 | | Etotal =115.108 grad(E)=0.315 E(BOND)=29.656 E(ANGL)=34.658 | | E(DIHE)=3.700 E(IMPR)=11.742 E(VDW )=28.931 E(ELEC)=93.263 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=3.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10387.380 E(kin)=3330.160 temperature=227.213 | | Etotal =-13717.539 grad(E)=23.421 E(BOND)=1297.217 E(ANGL)=895.759 | | E(DIHE)=2250.416 E(IMPR)=227.847 E(VDW )=1010.187 E(ELEC)=-19448.747 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=40.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10300.097 E(kin)=3313.145 temperature=226.053 | | Etotal =-13613.241 grad(E)=23.977 E(BOND)=1344.338 E(ANGL)=931.829 | | E(DIHE)=2250.414 E(IMPR)=233.987 E(VDW )=1042.202 E(ELEC)=-19460.178 | | E(HARM)=0.000 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=35.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.643 E(kin)=28.632 temperature=1.954 | | Etotal =54.711 grad(E)=0.338 E(BOND)=22.799 E(ANGL)=23.423 | | E(DIHE)=5.944 E(IMPR)=6.284 E(VDW )=25.504 E(ELEC)=29.754 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=2.824 | | 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)=-10187.437 E(kin)=3329.676 temperature=227.180 | | Etotal =-13517.114 grad(E)=24.164 E(BOND)=1351.365 E(ANGL)=952.742 | | E(DIHE)=2250.027 E(IMPR)=240.718 E(VDW )=993.481 E(ELEC)=-19349.418 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=34.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.071 E(kin)=31.009 temperature=2.116 | | Etotal =131.765 grad(E)=0.376 E(BOND)=27.368 E(ANGL)=36.225 | | E(DIHE)=4.966 E(IMPR)=11.575 E(VDW )=55.835 E(ELEC)=130.612 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10426.882 E(kin)=3318.248 temperature=226.401 | | Etotal =-13745.130 grad(E)=23.663 E(BOND)=1304.010 E(ANGL)=891.513 | | E(DIHE)=2263.202 E(IMPR)=247.438 E(VDW )=938.555 E(ELEC)=-19430.514 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=31.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10387.126 E(kin)=3302.583 temperature=225.332 | | Etotal =-13689.709 grad(E)=23.833 E(BOND)=1328.712 E(ANGL)=924.369 | | E(DIHE)=2253.841 E(IMPR)=234.889 E(VDW )=1017.809 E(ELEC)=-19491.630 | | E(HARM)=0.000 E(CDIH)=10.390 E(NCS )=0.000 E(NOE )=31.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.689 E(kin)=29.042 temperature=1.982 | | Etotal =39.287 grad(E)=0.301 E(BOND)=21.738 E(ANGL)=21.342 | | E(DIHE)=8.702 E(IMPR)=8.648 E(VDW )=44.212 E(ELEC)=36.428 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=3.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10254.000 E(kin)=3320.645 temperature=226.564 | | Etotal =-13574.646 grad(E)=24.054 E(BOND)=1343.814 E(ANGL)=943.284 | | E(DIHE)=2251.298 E(IMPR)=238.775 E(VDW )=1001.590 E(ELEC)=-19396.822 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=33.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.647 E(kin)=32.944 temperature=2.248 | | Etotal =136.781 grad(E)=0.386 E(BOND)=27.765 E(ANGL)=34.721 | | E(DIHE)=6.702 E(IMPR)=11.036 E(VDW )=53.493 E(ELEC)=127.709 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=3.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10465.194 E(kin)=3300.546 temperature=225.193 | | Etotal =-13765.740 grad(E)=23.710 E(BOND)=1302.731 E(ANGL)=923.199 | | E(DIHE)=2258.962 E(IMPR)=236.929 E(VDW )=1018.249 E(ELEC)=-19554.124 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=39.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10453.397 E(kin)=3302.200 temperature=225.306 | | Etotal =-13755.597 grad(E)=23.732 E(BOND)=1321.074 E(ANGL)=918.604 | | E(DIHE)=2260.023 E(IMPR)=231.968 E(VDW )=993.029 E(ELEC)=-19520.199 | | E(HARM)=0.000 E(CDIH)=9.990 E(NCS )=0.000 E(NOE )=29.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.453 E(kin)=12.343 temperature=0.842 | | Etotal =14.139 grad(E)=0.144 E(BOND)=24.409 E(ANGL)=14.798 | | E(DIHE)=4.385 E(IMPR)=9.056 E(VDW )=19.912 E(ELEC)=34.487 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10303.849 E(kin)=3316.034 temperature=226.250 | | Etotal =-13619.883 grad(E)=23.973 E(BOND)=1338.129 E(ANGL)=937.114 | | E(DIHE)=2253.479 E(IMPR)=237.073 E(VDW )=999.450 E(ELEC)=-19427.666 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=32.852 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.534 E(kin)=30.263 temperature=2.065 | | Etotal =142.201 grad(E)=0.369 E(BOND)=28.707 E(ANGL)=32.759 | | E(DIHE)=7.264 E(IMPR)=10.979 E(VDW )=47.528 E(ELEC)=124.031 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=3.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.01158 0.01929 0.02084 ang. mom. [amu A/ps] : 115577.81784 63133.18653 32962.31009 kin. ener. [Kcal/mol] : 0.27634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-10830.365 E(kin)=2908.237 temperature=198.426 | | Etotal =-13738.602 grad(E)=23.895 E(BOND)=1282.682 E(ANGL)=953.080 | | E(DIHE)=2258.962 E(IMPR)=254.235 E(VDW )=1018.249 E(ELEC)=-19554.124 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=39.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11152.374 E(kin)=2953.457 temperature=201.511 | | Etotal =-14105.832 grad(E)=22.574 E(BOND)=1255.707 E(ANGL)=843.829 | | E(DIHE)=2258.648 E(IMPR)=223.525 E(VDW )=962.709 E(ELEC)=-19685.486 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=28.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11021.620 E(kin)=2970.707 temperature=202.688 | | Etotal =-13992.327 grad(E)=22.941 E(BOND)=1264.562 E(ANGL)=886.777 | | E(DIHE)=2252.830 E(IMPR)=217.766 E(VDW )=960.649 E(ELEC)=-19614.281 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=31.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.554 E(kin)=25.802 temperature=1.760 | | Etotal =94.287 grad(E)=0.305 E(BOND)=23.878 E(ANGL)=21.039 | | E(DIHE)=5.437 E(IMPR)=9.925 E(VDW )=14.226 E(ELEC)=60.376 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=4.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11234.022 E(kin)=2974.981 temperature=202.980 | | Etotal =-14209.003 grad(E)=21.995 E(BOND)=1234.797 E(ANGL)=826.067 | | E(DIHE)=2259.311 E(IMPR)=199.190 E(VDW )=1073.888 E(ELEC)=-19838.508 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=31.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11195.818 E(kin)=2941.423 temperature=200.690 | | Etotal =-14137.242 grad(E)=22.564 E(BOND)=1252.243 E(ANGL)=852.361 | | E(DIHE)=2257.936 E(IMPR)=209.814 E(VDW )=1055.796 E(ELEC)=-19801.871 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=28.395 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.623 E(kin)=26.113 temperature=1.782 | | Etotal =33.815 grad(E)=0.321 E(BOND)=20.116 E(ANGL)=17.338 | | E(DIHE)=3.965 E(IMPR)=7.907 E(VDW )=52.710 E(ELEC)=66.256 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=1.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11108.719 E(kin)=2956.065 temperature=201.689 | | Etotal =-14064.784 grad(E)=22.753 E(BOND)=1258.402 E(ANGL)=869.569 | | E(DIHE)=2255.383 E(IMPR)=213.790 E(VDW )=1008.223 E(ELEC)=-19708.076 | | E(HARM)=0.000 E(CDIH)=7.989 E(NCS )=0.000 E(NOE )=29.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.360 E(kin)=29.803 temperature=2.033 | | Etotal =101.325 grad(E)=0.365 E(BOND)=22.921 E(ANGL)=25.840 | | E(DIHE)=5.400 E(IMPR)=9.814 E(VDW )=61.267 E(ELEC)=113.204 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11287.340 E(kin)=2970.340 temperature=202.663 | | Etotal =-14257.680 grad(E)=22.296 E(BOND)=1196.395 E(ANGL)=847.328 | | E(DIHE)=2259.176 E(IMPR)=221.116 E(VDW )=1034.644 E(ELEC)=-19855.269 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=32.236 | | 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)=-11261.344 E(kin)=2938.396 temperature=200.484 | | Etotal =-14199.740 grad(E)=22.412 E(BOND)=1249.990 E(ANGL)=841.088 | | E(DIHE)=2255.305 E(IMPR)=204.287 E(VDW )=1050.248 E(ELEC)=-19843.295 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=35.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.087 E(kin)=21.350 temperature=1.457 | | Etotal =29.061 grad(E)=0.213 E(BOND)=20.915 E(ANGL)=14.794 | | E(DIHE)=3.521 E(IMPR)=9.751 E(VDW )=14.022 E(ELEC)=14.029 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=1.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11159.594 E(kin)=2950.175 temperature=201.287 | | Etotal =-14109.770 grad(E)=22.639 E(BOND)=1255.598 E(ANGL)=860.076 | | E(DIHE)=2255.357 E(IMPR)=210.623 E(VDW )=1022.231 E(ELEC)=-19753.149 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=31.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.092 E(kin)=28.521 temperature=1.946 | | Etotal =105.704 grad(E)=0.360 E(BOND)=22.622 E(ANGL)=26.427 | | E(DIHE)=4.855 E(IMPR)=10.769 E(VDW )=54.410 E(ELEC)=112.571 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=4.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11301.757 E(kin)=2929.866 temperature=199.902 | | Etotal =-14231.623 grad(E)=22.285 E(BOND)=1220.505 E(ANGL)=837.354 | | E(DIHE)=2244.818 E(IMPR)=233.943 E(VDW )=1161.994 E(ELEC)=-19962.714 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=25.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11293.659 E(kin)=2932.512 temperature=200.082 | | Etotal =-14226.171 grad(E)=22.330 E(BOND)=1252.085 E(ANGL)=841.191 | | E(DIHE)=2254.100 E(IMPR)=211.238 E(VDW )=1091.451 E(ELEC)=-19916.313 | | E(HARM)=0.000 E(CDIH)=8.380 E(NCS )=0.000 E(NOE )=31.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.776 E(kin)=22.947 temperature=1.566 | | Etotal =25.051 grad(E)=0.175 E(BOND)=19.851 E(ANGL)=16.202 | | E(DIHE)=5.812 E(IMPR)=10.689 E(VDW )=39.822 E(ELEC)=44.612 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=3.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11193.111 E(kin)=2945.759 temperature=200.986 | | Etotal =-14138.870 grad(E)=22.562 E(BOND)=1254.720 E(ANGL)=855.355 | | E(DIHE)=2255.043 E(IMPR)=210.777 E(VDW )=1039.536 E(ELEC)=-19793.940 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=31.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.552 E(kin)=28.288 temperature=1.930 | | Etotal =105.249 grad(E)=0.350 E(BOND)=22.015 E(ANGL)=25.618 | | E(DIHE)=5.140 E(IMPR)=10.753 E(VDW )=59.289 E(ELEC)=122.448 | | E(HARM)=0.000 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=3.955 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.00044 -0.00926 0.03109 ang. mom. [amu A/ps] : 42546.39623 -51083.98063 -22225.80806 kin. ener. [Kcal/mol] : 0.30933 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-11710.731 E(kin)=2501.023 temperature=170.642 | | Etotal =-14211.754 grad(E)=22.355 E(BOND)=1202.750 E(ANGL)=866.536 | | E(DIHE)=2244.818 E(IMPR)=242.384 E(VDW )=1161.994 E(ELEC)=-19962.714 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=25.705 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12047.892 E(kin)=2600.727 temperature=177.445 | | Etotal =-14648.619 grad(E)=21.023 E(BOND)=1153.461 E(ANGL)=749.323 | | E(DIHE)=2263.679 E(IMPR)=193.777 E(VDW )=1137.188 E(ELEC)=-20186.590 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=32.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11900.762 E(kin)=2607.904 temperature=177.935 | | Etotal =-14508.666 grad(E)=21.421 E(BOND)=1187.020 E(ANGL)=779.471 | | E(DIHE)=2256.188 E(IMPR)=200.686 E(VDW )=1121.008 E(ELEC)=-20093.829 | | E(HARM)=0.000 E(CDIH)=8.874 E(NCS )=0.000 E(NOE )=31.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.473 E(kin)=28.993 temperature=1.978 | | Etotal =105.122 grad(E)=0.301 E(BOND)=32.609 E(ANGL)=29.938 | | E(DIHE)=7.419 E(IMPR)=11.560 E(VDW )=23.386 E(ELEC)=76.013 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=4.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12056.677 E(kin)=2593.510 temperature=176.953 | | Etotal =-14650.187 grad(E)=20.872 E(BOND)=1174.357 E(ANGL)=765.606 | | E(DIHE)=2269.197 E(IMPR)=171.856 E(VDW )=1142.495 E(ELEC)=-20207.826 | | E(HARM)=0.000 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=24.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12050.613 E(kin)=2565.388 temperature=175.034 | | Etotal =-14616.002 grad(E)=21.091 E(BOND)=1168.212 E(ANGL)=753.705 | | E(DIHE)=2262.949 E(IMPR)=187.613 E(VDW )=1130.363 E(ELEC)=-20159.629 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=32.861 | | 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)=14.539 E(kin)=20.998 temperature=1.433 | | Etotal =24.248 grad(E)=0.170 E(BOND)=28.315 E(ANGL)=16.368 | | E(DIHE)=3.131 E(IMPR)=9.200 E(VDW )=13.211 E(ELEC)=35.223 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=3.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11975.688 E(kin)=2586.646 temperature=176.484 | | Etotal =-14562.334 grad(E)=21.256 E(BOND)=1177.616 E(ANGL)=766.588 | | E(DIHE)=2259.569 E(IMPR)=194.149 E(VDW )=1125.686 E(ELEC)=-20126.729 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=32.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.748 E(kin)=33.055 temperature=2.255 | | Etotal =93.271 grad(E)=0.295 E(BOND)=31.953 E(ANGL)=27.351 | | E(DIHE)=6.622 E(IMPR)=12.323 E(VDW )=19.560 E(ELEC)=67.762 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12147.390 E(kin)=2575.573 temperature=175.729 | | Etotal =-14722.963 grad(E)=20.813 E(BOND)=1119.428 E(ANGL)=769.813 | | E(DIHE)=2260.547 E(IMPR)=183.850 E(VDW )=1072.327 E(ELEC)=-20160.669 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=27.362 | | 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)=-12111.274 E(kin)=2575.940 temperature=175.754 | | Etotal =-14687.214 grad(E)=20.922 E(BOND)=1161.156 E(ANGL)=763.760 | | E(DIHE)=2256.620 E(IMPR)=185.188 E(VDW )=1111.032 E(ELEC)=-20199.320 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=26.804 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.067 E(kin)=23.030 temperature=1.571 | | Etotal =31.538 grad(E)=0.175 E(BOND)=29.167 E(ANGL)=13.512 | | E(DIHE)=6.746 E(IMPR)=5.448 E(VDW )=45.095 E(ELEC)=39.043 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=2.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12020.883 E(kin)=2583.077 temperature=176.241 | | Etotal =-14603.960 grad(E)=21.145 E(BOND)=1172.130 E(ANGL)=765.645 | | E(DIHE)=2258.586 E(IMPR)=191.162 E(VDW )=1120.801 E(ELEC)=-20150.926 | | E(HARM)=0.000 E(CDIH)=8.115 E(NCS )=0.000 E(NOE )=30.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.172 E(kin)=30.507 temperature=2.081 | | Etotal =97.963 grad(E)=0.305 E(BOND)=32.007 E(ANGL)=23.693 | | E(DIHE)=6.807 E(IMPR)=11.357 E(VDW )=31.315 E(ELEC)=68.849 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12105.827 E(kin)=2583.910 temperature=176.298 | | Etotal =-14689.737 grad(E)=21.260 E(BOND)=1157.281 E(ANGL)=777.349 | | E(DIHE)=2252.914 E(IMPR)=192.693 E(VDW )=1101.444 E(ELEC)=-20207.915 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=27.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12115.802 E(kin)=2560.968 temperature=174.732 | | Etotal =-14676.770 grad(E)=20.917 E(BOND)=1157.427 E(ANGL)=762.188 | | E(DIHE)=2257.718 E(IMPR)=186.219 E(VDW )=1104.931 E(ELEC)=-20180.324 | | E(HARM)=0.000 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=27.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.826 E(kin)=21.950 temperature=1.498 | | Etotal =25.372 grad(E)=0.251 E(BOND)=34.245 E(ANGL)=17.333 | | E(DIHE)=2.900 E(IMPR)=7.139 E(VDW )=18.185 E(ELEC)=30.396 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=2.302 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12044.613 E(kin)=2577.550 temperature=175.864 | | Etotal =-14622.163 grad(E)=21.088 E(BOND)=1168.454 E(ANGL)=764.781 | | E(DIHE)=2258.369 E(IMPR)=189.926 E(VDW )=1116.833 E(ELEC)=-20158.276 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=29.693 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.106 E(kin)=30.168 temperature=2.058 | | Etotal =91.392 grad(E)=0.309 E(BOND)=33.197 E(ANGL)=22.324 | | E(DIHE)=6.082 E(IMPR)=10.680 E(VDW )=29.417 E(ELEC)=62.835 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=4.153 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.00519 0.01295 0.00006 ang. mom. [amu A/ps] :-190965.92713 -75417.70202-159158.59916 kin. ener. [Kcal/mol] : 0.05720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-12400.747 E(kin)=2265.419 temperature=154.567 | | Etotal =-14666.166 grad(E)=21.391 E(BOND)=1147.831 E(ANGL)=804.953 | | E(DIHE)=2252.914 E(IMPR)=198.109 E(VDW )=1101.444 E(ELEC)=-20207.915 | | E(HARM)=0.000 E(CDIH)=9.219 E(NCS )=0.000 E(NOE )=27.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12874.257 E(kin)=2215.604 temperature=151.168 | | Etotal =-15089.861 grad(E)=19.869 E(BOND)=1050.518 E(ANGL)=678.769 | | E(DIHE)=2262.772 E(IMPR)=175.218 E(VDW )=1172.556 E(ELEC)=-20462.290 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=27.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12702.425 E(kin)=2255.124 temperature=153.865 | | Etotal =-14957.550 grad(E)=20.157 E(BOND)=1097.748 E(ANGL)=716.654 | | E(DIHE)=2254.786 E(IMPR)=179.377 E(VDW )=1124.525 E(ELEC)=-20364.707 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=26.735 | | 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)=134.738 E(kin)=31.244 temperature=2.132 | | Etotal =108.826 grad(E)=0.340 E(BOND)=25.405 E(ANGL)=30.007 | | E(DIHE)=2.848 E(IMPR)=7.957 E(VDW )=23.972 E(ELEC)=89.684 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=1.741 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12935.235 E(kin)=2199.221 temperature=150.051 | | Etotal =-15134.455 grad(E)=19.587 E(BOND)=1044.877 E(ANGL)=677.145 | | E(DIHE)=2256.631 E(IMPR)=175.695 E(VDW )=1214.057 E(ELEC)=-20542.094 | | E(HARM)=0.000 E(CDIH)=10.462 E(NCS )=0.000 E(NOE )=28.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12914.832 E(kin)=2205.019 temperature=150.446 | | Etotal =-15119.851 grad(E)=19.717 E(BOND)=1078.991 E(ANGL)=673.569 | | E(DIHE)=2255.168 E(IMPR)=171.950 E(VDW )=1185.242 E(ELEC)=-20519.276 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=26.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.564 E(kin)=12.423 temperature=0.848 | | Etotal =19.011 grad(E)=0.130 E(BOND)=20.518 E(ANGL)=12.016 | | E(DIHE)=5.258 E(IMPR)=6.512 E(VDW )=13.644 E(ELEC)=30.186 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=2.341 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12808.629 E(kin)=2230.072 temperature=152.156 | | Etotal =-15038.700 grad(E)=19.937 E(BOND)=1088.369 E(ANGL)=695.112 | | E(DIHE)=2254.977 E(IMPR)=175.663 E(VDW )=1154.883 E(ELEC)=-20441.992 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=26.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.278 E(kin)=34.538 temperature=2.357 | | Etotal =112.640 grad(E)=0.339 E(BOND)=24.923 E(ANGL)=31.408 | | E(DIHE)=4.233 E(IMPR)=8.164 E(VDW )=36.084 E(ELEC)=102.225 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12962.170 E(kin)=2196.374 temperature=149.856 | | Etotal =-15158.544 grad(E)=19.695 E(BOND)=1065.747 E(ANGL)=663.209 | | E(DIHE)=2261.772 E(IMPR)=177.933 E(VDW )=1182.650 E(ELEC)=-20554.934 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=34.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12949.949 E(kin)=2201.962 temperature=150.238 | | Etotal =-15151.911 grad(E)=19.644 E(BOND)=1079.667 E(ANGL)=667.878 | | E(DIHE)=2260.914 E(IMPR)=170.475 E(VDW )=1203.189 E(ELEC)=-20570.615 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=28.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.059 E(kin)=10.266 temperature=0.700 | | Etotal =14.267 grad(E)=0.140 E(BOND)=17.334 E(ANGL)=10.815 | | E(DIHE)=4.525 E(IMPR)=5.496 E(VDW )=12.464 E(ELEC)=17.548 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12855.735 E(kin)=2220.702 temperature=151.516 | | Etotal =-15076.437 grad(E)=19.839 E(BOND)=1085.469 E(ANGL)=686.034 | | E(DIHE)=2256.956 E(IMPR)=173.934 E(VDW )=1170.985 E(ELEC)=-20484.866 | | E(HARM)=0.000 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=27.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.776 E(kin)=31.717 temperature=2.164 | | Etotal =106.651 grad(E)=0.320 E(BOND)=23.045 E(ANGL)=29.351 | | E(DIHE)=5.158 E(IMPR)=7.777 E(VDW )=37.926 E(ELEC)=103.662 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=2.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12952.822 E(kin)=2184.115 temperature=149.020 | | Etotal =-15136.937 grad(E)=19.985 E(BOND)=1054.258 E(ANGL)=707.829 | | E(DIHE)=2249.420 E(IMPR)=170.510 E(VDW )=1303.747 E(ELEC)=-20658.110 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=27.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12979.950 E(kin)=2197.452 temperature=149.930 | | Etotal =-15177.402 grad(E)=19.591 E(BOND)=1083.835 E(ANGL)=678.412 | | E(DIHE)=2251.009 E(IMPR)=171.335 E(VDW )=1225.819 E(ELEC)=-20626.746 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=30.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.530 E(kin)=14.648 temperature=0.999 | | Etotal =18.984 grad(E)=0.161 E(BOND)=13.595 E(ANGL)=13.783 | | E(DIHE)=3.478 E(IMPR)=6.069 E(VDW )=32.864 E(ELEC)=25.020 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12886.789 E(kin)=2214.889 temperature=151.120 | | Etotal =-15101.678 grad(E)=19.777 E(BOND)=1085.060 E(ANGL)=684.128 | | E(DIHE)=2255.469 E(IMPR)=173.284 E(VDW )=1184.694 E(ELEC)=-20520.336 | | E(HARM)=0.000 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=28.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.645 E(kin)=30.158 temperature=2.058 | | Etotal =102.627 grad(E)=0.308 E(BOND)=21.096 E(ANGL)=26.542 | | E(DIHE)=5.441 E(IMPR)=7.472 E(VDW )=43.733 E(ELEC)=109.500 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.00753 -0.00596 0.00632 ang. mom. [amu A/ps] : 6743.55283-149263.02988 74288.40622 kin. ener. [Kcal/mol] : 0.03880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-13250.695 E(kin)=1856.541 temperature=126.670 | | Etotal =-15107.236 grad(E)=20.176 E(BOND)=1054.258 E(ANGL)=733.697 | | E(DIHE)=2249.420 E(IMPR)=174.342 E(VDW )=1303.747 E(ELEC)=-20658.110 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=27.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13716.489 E(kin)=1845.282 temperature=125.902 | | Etotal =-15561.771 grad(E)=18.297 E(BOND)=981.799 E(ANGL)=597.766 | | E(DIHE)=2251.546 E(IMPR)=156.883 E(VDW )=1273.320 E(ELEC)=-20863.325 | | E(HARM)=0.000 E(CDIH)=9.341 E(NCS )=0.000 E(NOE )=30.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13548.753 E(kin)=1888.250 temperature=128.833 | | Etotal =-15437.003 grad(E)=18.683 E(BOND)=1022.256 E(ANGL)=628.620 | | E(DIHE)=2251.920 E(IMPR)=161.795 E(VDW )=1257.822 E(ELEC)=-20799.883 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=32.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.360 E(kin)=32.485 temperature=2.216 | | Etotal =113.133 grad(E)=0.383 E(BOND)=21.438 E(ANGL)=27.912 | | E(DIHE)=3.857 E(IMPR)=7.264 E(VDW )=19.071 E(ELEC)=68.162 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=2.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13791.248 E(kin)=1822.862 temperature=124.372 | | Etotal =-15614.110 grad(E)=18.096 E(BOND)=996.861 E(ANGL)=586.704 | | E(DIHE)=2244.708 E(IMPR)=150.508 E(VDW )=1303.822 E(ELEC)=-20939.844 | | E(HARM)=0.000 E(CDIH)=10.676 E(NCS )=0.000 E(NOE )=32.454 | | 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)=-13758.189 E(kin)=1840.331 temperature=125.564 | | Etotal =-15598.520 grad(E)=18.211 E(BOND)=1003.517 E(ANGL)=593.076 | | E(DIHE)=2251.443 E(IMPR)=152.223 E(VDW )=1290.124 E(ELEC)=-20925.345 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=28.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.916 E(kin)=11.958 temperature=0.816 | | Etotal =24.977 grad(E)=0.158 E(BOND)=15.216 E(ANGL)=8.228 | | E(DIHE)=2.740 E(IMPR)=4.570 E(VDW )=13.369 E(ELEC)=37.185 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=1.999 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13653.471 E(kin)=1864.290 temperature=127.199 | | Etotal =-15517.761 grad(E)=18.447 E(BOND)=1012.887 E(ANGL)=610.848 | | E(DIHE)=2251.681 E(IMPR)=157.009 E(VDW )=1273.973 E(ELEC)=-20862.614 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=30.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.784 E(kin)=34.252 temperature=2.337 | | Etotal =115.037 grad(E)=0.376 E(BOND)=20.817 E(ANGL)=27.189 | | E(DIHE)=3.354 E(IMPR)=7.728 E(VDW )=23.067 E(ELEC)=83.364 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=2.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13784.270 E(kin)=1827.756 temperature=124.706 | | Etotal =-15612.026 grad(E)=18.171 E(BOND)=976.162 E(ANGL)=591.766 | | E(DIHE)=2254.570 E(IMPR)=152.083 E(VDW )=1271.408 E(ELEC)=-20893.091 | | E(HARM)=0.000 E(CDIH)=6.874 E(NCS )=0.000 E(NOE )=28.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13783.439 E(kin)=1831.573 temperature=124.966 | | Etotal =-15615.012 grad(E)=18.155 E(BOND)=1002.558 E(ANGL)=593.671 | | E(DIHE)=2248.814 E(IMPR)=151.513 E(VDW )=1281.312 E(ELEC)=-20928.252 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=27.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.653 E(kin)=10.155 temperature=0.693 | | Etotal =10.758 grad(E)=0.111 E(BOND)=19.551 E(ANGL)=9.944 | | E(DIHE)=5.223 E(IMPR)=5.518 E(VDW )=9.149 E(ELEC)=21.031 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=3.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13696.794 E(kin)=1853.384 temperature=126.455 | | Etotal =-15550.178 grad(E)=18.350 E(BOND)=1009.444 E(ANGL)=605.123 | | E(DIHE)=2250.726 E(IMPR)=155.177 E(VDW )=1276.420 E(ELEC)=-20884.493 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=29.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.189 E(kin)=32.471 temperature=2.215 | | Etotal =104.702 grad(E)=0.343 E(BOND)=20.976 E(ANGL)=24.318 | | E(DIHE)=4.292 E(IMPR)=7.529 E(VDW )=19.864 E(ELEC)=75.749 | | E(HARM)=0.000 E(CDIH)=1.365 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 | ------------------------------------------------------------------------------- NBONDS: found 636494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13803.438 E(kin)=1843.566 temperature=125.785 | | Etotal =-15647.004 grad(E)=18.079 E(BOND)=973.667 E(ANGL)=611.415 | | E(DIHE)=2252.939 E(IMPR)=151.590 E(VDW )=1259.520 E(ELEC)=-20931.848 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=30.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13781.982 E(kin)=1834.685 temperature=125.179 | | Etotal =-15616.666 grad(E)=18.188 E(BOND)=997.945 E(ANGL)=602.763 | | E(DIHE)=2254.039 E(IMPR)=151.014 E(VDW )=1294.812 E(ELEC)=-20954.659 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=30.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.184 E(kin)=9.635 temperature=0.657 | | Etotal =15.336 grad(E)=0.139 E(BOND)=20.440 E(ANGL)=11.844 | | E(DIHE)=2.350 E(IMPR)=4.886 E(VDW )=20.776 E(ELEC)=34.697 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=0.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13718.091 E(kin)=1848.710 temperature=126.136 | | Etotal =-15566.800 grad(E)=18.309 E(BOND)=1006.569 E(ANGL)=604.533 | | E(DIHE)=2251.554 E(IMPR)=154.136 E(VDW )=1281.018 E(ELEC)=-20902.035 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=29.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.187 E(kin)=29.657 temperature=2.023 | | Etotal =95.444 grad(E)=0.313 E(BOND)=21.430 E(ANGL)=21.900 | | E(DIHE)=4.154 E(IMPR)=7.192 E(VDW )=21.617 E(ELEC)=74.347 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=2.964 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.01036 -0.00756 -0.00809 ang. mom. [amu A/ps] : 120004.67129 44841.03794-165581.01104 kin. ener. [Kcal/mol] : 0.06752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-14174.819 E(kin)=1451.630 temperature=99.043 | | Etotal =-15626.449 grad(E)=18.213 E(BOND)=973.667 E(ANGL)=631.970 | | E(DIHE)=2252.939 E(IMPR)=151.590 E(VDW )=1259.520 E(ELEC)=-20931.848 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=30.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14544.184 E(kin)=1480.117 temperature=100.987 | | Etotal =-16024.301 grad(E)=16.688 E(BOND)=901.196 E(ANGL)=525.984 | | E(DIHE)=2250.420 E(IMPR)=124.948 E(VDW )=1272.645 E(ELEC)=-21135.914 | | E(HARM)=0.000 E(CDIH)=8.232 E(NCS )=0.000 E(NOE )=28.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14389.178 E(kin)=1511.135 temperature=103.103 | | Etotal =-15900.313 grad(E)=16.894 E(BOND)=933.534 E(ANGL)=547.165 | | E(DIHE)=2252.630 E(IMPR)=135.286 E(VDW )=1238.573 E(ELEC)=-21042.092 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=28.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.034 E(kin)=22.865 temperature=1.560 | | Etotal =101.646 grad(E)=0.410 E(BOND)=21.150 E(ANGL)=20.772 | | E(DIHE)=5.092 E(IMPR)=6.667 E(VDW )=16.902 E(ELEC)=59.783 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=0.585 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14594.119 E(kin)=1480.498 temperature=101.013 | | Etotal =-16074.617 grad(E)=16.144 E(BOND)=903.264 E(ANGL)=501.004 | | E(DIHE)=2247.358 E(IMPR)=126.133 E(VDW )=1384.171 E(ELEC)=-21276.597 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=32.327 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14577.202 E(kin)=1471.189 temperature=100.378 | | Etotal =-16048.391 grad(E)=16.381 E(BOND)=916.787 E(ANGL)=516.457 | | E(DIHE)=2250.825 E(IMPR)=131.308 E(VDW )=1326.889 E(ELEC)=-21226.829 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=29.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.980 E(kin)=14.913 temperature=1.018 | | Etotal =15.865 grad(E)=0.187 E(BOND)=16.280 E(ANGL)=12.108 | | E(DIHE)=2.060 E(IMPR)=4.181 E(VDW )=30.891 E(ELEC)=47.282 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=2.027 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14483.190 E(kin)=1491.162 temperature=101.740 | | Etotal =-15974.352 grad(E)=16.638 E(BOND)=925.160 E(ANGL)=531.811 | | E(DIHE)=2251.728 E(IMPR)=133.297 E(VDW )=1282.731 E(ELEC)=-21134.461 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=28.538 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.640 E(kin)=27.776 temperature=1.895 | | Etotal =103.796 grad(E)=0.409 E(BOND)=20.647 E(ANGL)=22.908 | | E(DIHE)=3.988 E(IMPR)=5.910 E(VDW )=50.695 E(ELEC)=106.943 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=1.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14617.103 E(kin)=1475.909 temperature=100.700 | | Etotal =-16093.012 grad(E)=16.028 E(BOND)=877.471 E(ANGL)=504.251 | | E(DIHE)=2247.270 E(IMPR)=136.519 E(VDW )=1392.081 E(ELEC)=-21287.639 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=29.981 | | 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)=-14610.467 E(kin)=1468.358 temperature=100.185 | | Etotal =-16078.825 grad(E)=16.273 E(BOND)=914.567 E(ANGL)=505.382 | | E(DIHE)=2247.577 E(IMPR)=132.446 E(VDW )=1392.906 E(ELEC)=-21307.693 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=29.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.925 E(kin)=12.546 temperature=0.856 | | Etotal =12.931 grad(E)=0.185 E(BOND)=15.272 E(ANGL)=7.341 | | E(DIHE)=1.930 E(IMPR)=4.557 E(VDW )=6.370 E(ELEC)=18.572 | | E(HARM)=0.000 E(CDIH)=1.807 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 150 steps ----------------------------- | E(kin)+E(total)=-14525.616 E(kin)=1483.561 temperature=101.222 | | Etotal =-16009.176 grad(E)=16.516 E(BOND)=921.629 E(ANGL)=523.001 | | E(DIHE)=2250.344 E(IMPR)=133.014 E(VDW )=1319.456 E(ELEC)=-21192.205 | | E(HARM)=0.000 E(CDIH)=6.886 E(NCS )=0.000 E(NOE )=28.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.504 E(kin)=26.122 temperature=1.782 | | Etotal =98.304 grad(E)=0.390 E(BOND)=19.669 E(ANGL)=22.870 | | E(DIHE)=3.959 E(IMPR)=5.510 E(VDW )=66.515 E(ELEC)=120.034 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=1.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14599.119 E(kin)=1481.521 temperature=101.083 | | Etotal =-16080.640 grad(E)=16.314 E(BOND)=883.138 E(ANGL)=530.088 | | E(DIHE)=2242.084 E(IMPR)=131.609 E(VDW )=1388.446 E(ELEC)=-21288.764 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=25.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14602.525 E(kin)=1464.069 temperature=99.892 | | Etotal =-16066.594 grad(E)=16.264 E(BOND)=916.338 E(ANGL)=512.831 | | E(DIHE)=2246.132 E(IMPR)=134.032 E(VDW )=1385.653 E(ELEC)=-21295.715 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=27.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.370 E(kin)=8.568 temperature=0.585 | | Etotal =9.713 grad(E)=0.124 E(BOND)=16.298 E(ANGL)=10.395 | | E(DIHE)=2.999 E(IMPR)=3.959 E(VDW )=10.796 E(ELEC)=16.739 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14544.843 E(kin)=1478.688 temperature=100.889 | | Etotal =-16023.531 grad(E)=16.453 E(BOND)=920.306 E(ANGL)=520.459 | | E(DIHE)=2249.291 E(IMPR)=133.268 E(VDW )=1336.005 E(ELEC)=-21218.082 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=28.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.135 E(kin)=24.523 temperature=1.673 | | Etotal =88.823 grad(E)=0.361 E(BOND)=19.021 E(ANGL)=20.945 | | E(DIHE)=4.163 E(IMPR)=5.185 E(VDW )=64.568 E(ELEC)=113.513 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=1.903 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.00811 -0.00785 0.00084 ang. mom. [amu A/ps] : 67529.67717 65744.35773 -24534.23361 kin. ener. [Kcal/mol] : 0.03759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-14977.471 E(kin)=1103.169 temperature=75.268 | | Etotal =-16080.640 grad(E)=16.314 E(BOND)=883.138 E(ANGL)=530.088 | | E(DIHE)=2242.084 E(IMPR)=131.609 E(VDW )=1388.446 E(ELEC)=-21288.764 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=25.958 | | 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 640980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15363.376 E(kin)=1120.427 temperature=76.446 | | Etotal =-16483.803 grad(E)=14.312 E(BOND)=818.199 E(ANGL)=446.397 | | E(DIHE)=2248.502 E(IMPR)=117.040 E(VDW )=1433.775 E(ELEC)=-21580.888 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=28.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15208.874 E(kin)=1146.342 temperature=78.214 | | Etotal =-16355.215 grad(E)=14.779 E(BOND)=851.730 E(ANGL)=465.056 | | E(DIHE)=2243.375 E(IMPR)=117.156 E(VDW )=1410.367 E(ELEC)=-21475.904 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=26.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.719 E(kin)=20.843 temperature=1.422 | | Etotal =101.242 grad(E)=0.415 E(BOND)=17.204 E(ANGL)=19.229 | | E(DIHE)=4.166 E(IMPR)=5.667 E(VDW )=17.933 E(ELEC)=90.418 | | E(HARM)=0.000 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=1.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15405.382 E(kin)=1114.172 temperature=76.019 | | Etotal =-16519.554 grad(E)=14.120 E(BOND)=823.313 E(ANGL)=431.545 | | E(DIHE)=2247.338 E(IMPR)=106.129 E(VDW )=1433.050 E(ELEC)=-21599.107 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=30.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15382.289 E(kin)=1104.097 temperature=75.331 | | Etotal =-16486.386 grad(E)=14.256 E(BOND)=833.884 E(ANGL)=438.618 | | E(DIHE)=2248.808 E(IMPR)=110.797 E(VDW )=1449.620 E(ELEC)=-21602.810 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=28.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.460 E(kin)=8.940 temperature=0.610 | | Etotal =14.024 grad(E)=0.120 E(BOND)=10.769 E(ANGL)=8.473 | | E(DIHE)=2.013 E(IMPR)=3.554 E(VDW )=9.547 E(ELEC)=11.211 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15295.581 E(kin)=1125.219 temperature=76.773 | | Etotal =-16420.800 grad(E)=14.517 E(BOND)=842.807 E(ANGL)=451.837 | | E(DIHE)=2246.092 E(IMPR)=113.976 E(VDW )=1429.994 E(ELEC)=-21539.357 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=27.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.857 E(kin)=26.520 temperature=1.809 | | Etotal =97.595 grad(E)=0.402 E(BOND)=16.900 E(ANGL)=19.888 | | E(DIHE)=4.252 E(IMPR)=5.699 E(VDW )=24.322 E(ELEC)=90.426 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=2.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15409.628 E(kin)=1114.082 temperature=76.013 | | Etotal =-16523.711 grad(E)=13.882 E(BOND)=817.199 E(ANGL)=433.960 | | E(DIHE)=2246.552 E(IMPR)=104.063 E(VDW )=1365.773 E(ELEC)=-21522.398 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=26.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15410.356 E(kin)=1099.516 temperature=75.019 | | Etotal =-16509.872 grad(E)=14.175 E(BOND)=829.628 E(ANGL)=436.214 | | E(DIHE)=2248.563 E(IMPR)=109.474 E(VDW )=1392.302 E(ELEC)=-21560.767 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=28.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.539 E(kin)=9.219 temperature=0.629 | | Etotal =10.806 grad(E)=0.146 E(BOND)=11.824 E(ANGL)=7.849 | | E(DIHE)=3.177 E(IMPR)=3.621 E(VDW )=16.492 E(ELEC)=30.358 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=2.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15333.840 E(kin)=1116.651 temperature=76.188 | | Etotal =-16450.491 grad(E)=14.403 E(BOND)=838.414 E(ANGL)=446.629 | | E(DIHE)=2246.916 E(IMPR)=112.475 E(VDW )=1417.430 E(ELEC)=-21546.494 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=27.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.887 E(kin)=25.378 temperature=1.732 | | Etotal =90.288 grad(E)=0.375 E(BOND)=16.601 E(ANGL)=18.397 | | E(DIHE)=4.096 E(IMPR)=5.525 E(VDW )=28.298 E(ELEC)=76.552 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=2.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15403.698 E(kin)=1095.474 temperature=74.743 | | Etotal =-16499.172 grad(E)=14.214 E(BOND)=842.529 E(ANGL)=446.684 | | E(DIHE)=2241.256 E(IMPR)=116.384 E(VDW )=1383.539 E(ELEC)=-21563.349 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=27.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15406.922 E(kin)=1098.216 temperature=74.930 | | Etotal =-16505.138 grad(E)=14.178 E(BOND)=832.043 E(ANGL)=445.654 | | E(DIHE)=2241.497 E(IMPR)=109.972 E(VDW )=1366.756 E(ELEC)=-21534.888 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=27.806 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.654 E(kin)=8.688 temperature=0.593 | | Etotal =9.017 grad(E)=0.136 E(BOND)=10.286 E(ANGL)=7.474 | | E(DIHE)=1.970 E(IMPR)=3.401 E(VDW )=10.712 E(ELEC)=16.534 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=1.128 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15352.110 E(kin)=1112.042 temperature=75.874 | | Etotal =-16464.153 grad(E)=14.347 E(BOND)=836.821 E(ANGL)=446.386 | | E(DIHE)=2245.561 E(IMPR)=111.850 E(VDW )=1404.761 E(ELEC)=-21543.592 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=27.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.950 E(kin)=23.783 temperature=1.623 | | Etotal =81.818 grad(E)=0.346 E(BOND)=15.516 E(ANGL)=16.370 | | E(DIHE)=4.365 E(IMPR)=5.193 E(VDW )=33.327 E(ELEC)=66.999 | | E(HARM)=0.000 E(CDIH)=1.002 E(NCS )=0.000 E(NOE )=1.915 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : 0.01284 -0.00682 0.00277 ang. mom. [amu A/ps] : 54412.22116 7368.87322 -39710.23052 kin. ener. [Kcal/mol] : 0.06437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-15754.538 E(kin)=744.634 temperature=50.806 | | Etotal =-16499.172 grad(E)=14.214 E(BOND)=842.529 E(ANGL)=446.684 | | E(DIHE)=2241.256 E(IMPR)=116.384 E(VDW )=1383.539 E(ELEC)=-21563.349 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=27.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16151.466 E(kin)=749.256 temperature=51.121 | | Etotal =-16900.722 grad(E)=11.674 E(BOND)=745.398 E(ANGL)=357.904 | | E(DIHE)=2241.101 E(IMPR)=91.677 E(VDW )=1437.565 E(ELEC)=-21805.589 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=25.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16009.555 E(kin)=781.020 temperature=53.288 | | Etotal =-16790.575 grad(E)=12.212 E(BOND)=763.873 E(ANGL)=374.484 | | E(DIHE)=2238.502 E(IMPR)=97.037 E(VDW )=1395.442 E(ELEC)=-21692.511 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=26.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.141 E(kin)=29.091 temperature=1.985 | | Etotal =96.834 grad(E)=0.576 E(BOND)=19.206 E(ANGL)=20.953 | | E(DIHE)=2.255 E(IMPR)=5.698 E(VDW )=19.136 E(ELEC)=69.203 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=1.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16201.873 E(kin)=742.503 temperature=50.660 | | Etotal =-16944.376 grad(E)=11.277 E(BOND)=758.243 E(ANGL)=344.425 | | E(DIHE)=2242.105 E(IMPR)=96.850 E(VDW )=1467.838 E(ELEC)=-21883.568 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=24.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16179.417 E(kin)=738.568 temperature=50.392 | | Etotal =-16917.986 grad(E)=11.584 E(BOND)=750.028 E(ANGL)=351.956 | | E(DIHE)=2239.771 E(IMPR)=93.261 E(VDW )=1465.553 E(ELEC)=-21851.798 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=27.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.937 E(kin)=10.625 temperature=0.725 | | Etotal =17.975 grad(E)=0.267 E(BOND)=10.441 E(ANGL)=9.088 | | E(DIHE)=2.599 E(IMPR)=3.302 E(VDW )=8.160 E(ELEC)=20.774 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=1.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16094.486 E(kin)=759.794 temperature=51.840 | | Etotal =-16854.280 grad(E)=11.898 E(BOND)=756.950 E(ANGL)=363.220 | | E(DIHE)=2239.136 E(IMPR)=95.149 E(VDW )=1430.497 E(ELEC)=-21772.154 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=27.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.092 E(kin)=30.498 temperature=2.081 | | Etotal =94.384 grad(E)=0.548 E(BOND)=16.937 E(ANGL)=19.690 | | E(DIHE)=2.514 E(IMPR)=5.024 E(VDW )=38.016 E(ELEC)=94.623 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16206.357 E(kin)=740.386 temperature=50.516 | | Etotal =-16946.743 grad(E)=11.326 E(BOND)=739.560 E(ANGL)=350.115 | | E(DIHE)=2245.999 E(IMPR)=89.727 E(VDW )=1481.819 E(ELEC)=-21887.596 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=26.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16209.954 E(kin)=733.383 temperature=50.038 | | Etotal =-16943.337 grad(E)=11.458 E(BOND)=746.544 E(ANGL)=348.475 | | E(DIHE)=2243.911 E(IMPR)=90.568 E(VDW )=1473.685 E(ELEC)=-21878.038 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=25.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.844 E(kin)=7.780 temperature=0.531 | | Etotal =7.833 grad(E)=0.187 E(BOND)=10.202 E(ANGL)=8.741 | | E(DIHE)=1.873 E(IMPR)=3.883 E(VDW )=3.996 E(ELEC)=11.633 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=1.680 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16132.976 E(kin)=750.990 temperature=51.239 | | Etotal =-16883.966 grad(E)=11.751 E(BOND)=753.482 E(ANGL)=358.305 | | E(DIHE)=2240.728 E(IMPR)=93.622 E(VDW )=1444.893 E(ELEC)=-21807.449 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=26.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.162 E(kin)=28.201 temperature=1.924 | | Etotal =87.874 grad(E)=0.505 E(BOND)=15.812 E(ANGL)=18.227 | | E(DIHE)=3.233 E(IMPR)=5.150 E(VDW )=37.193 E(ELEC)=92.225 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=1.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16169.680 E(kin)=719.994 temperature=49.124 | | Etotal =-16889.673 grad(E)=11.708 E(BOND)=757.443 E(ANGL)=360.255 | | E(DIHE)=2232.811 E(IMPR)=94.404 E(VDW )=1471.676 E(ELEC)=-21838.947 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=26.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16190.658 E(kin)=728.070 temperature=49.675 | | Etotal =-16918.728 grad(E)=11.528 E(BOND)=746.379 E(ANGL)=359.767 | | E(DIHE)=2237.191 E(IMPR)=92.243 E(VDW )=1472.551 E(ELEC)=-21858.296 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=25.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.063 E(kin)=5.900 temperature=0.403 | | Etotal =15.304 grad(E)=0.148 E(BOND)=9.379 E(ANGL)=6.792 | | E(DIHE)=5.776 E(IMPR)=2.256 E(VDW )=12.475 E(ELEC)=29.180 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=1.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16147.396 E(kin)=745.260 temperature=50.848 | | Etotal =-16892.657 grad(E)=11.695 E(BOND)=751.706 E(ANGL)=358.670 | | E(DIHE)=2239.844 E(IMPR)=93.277 E(VDW )=1451.808 E(ELEC)=-21820.161 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=26.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.508 E(kin)=26.527 temperature=1.810 | | Etotal =77.952 grad(E)=0.454 E(BOND)=14.797 E(ANGL)=16.159 | | E(DIHE)=4.304 E(IMPR)=4.639 E(VDW )=34.926 E(ELEC)=84.123 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=1.888 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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 4917 SELRPN: 849 atoms have been selected out of 4917 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 4917 SELRPN: 849 atoms have been selected out of 4917 SELRPN: 849 atoms have been selected out of 4917 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 SELRPN: 4917 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 SELRPN: 5 atoms have been selected out of 4917 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 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 SELRPN: 7 atoms have been selected out of 4917 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 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 SELRPN: 6 atoms have been selected out of 4917 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 95 atoms have been selected out of 4917 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 SELRPN: 102 atoms have been selected out of 4917 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4917 atoms have been selected out of 4917 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= 14751 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 velocity [A/ps] : -0.01426 -0.00437 0.00321 ang. mom. [amu A/ps] : -24579.62069 733.90233 5630.48725 kin. ener. [Kcal/mol] : 0.06838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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)=-16523.189 E(kin)=366.485 temperature=25.005 | | Etotal =-16889.673 grad(E)=11.708 E(BOND)=757.443 E(ANGL)=360.255 | | E(DIHE)=2232.811 E(IMPR)=94.404 E(VDW )=1471.676 E(ELEC)=-21838.947 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=26.301 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16933.291 E(kin)=380.256 temperature=25.945 | | Etotal =-17313.547 grad(E)=8.051 E(BOND)=662.561 E(ANGL)=279.866 | | E(DIHE)=2235.329 E(IMPR)=68.763 E(VDW )=1496.833 E(ELEC)=-22089.625 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=26.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16785.595 E(kin)=416.324 temperature=28.405 | | Etotal =-17201.919 grad(E)=8.765 E(BOND)=670.493 E(ANGL)=295.011 | | E(DIHE)=2232.877 E(IMPR)=76.311 E(VDW )=1452.195 E(ELEC)=-21960.428 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=26.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.550 E(kin)=28.854 temperature=1.969 | | Etotal =100.447 grad(E)=0.750 E(BOND)=17.596 E(ANGL)=19.363 | | E(DIHE)=1.531 E(IMPR)=4.226 E(VDW )=20.535 E(ELEC)=80.973 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=1.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16989.449 E(kin)=371.257 temperature=25.331 | | Etotal =-17360.707 grad(E)=7.590 E(BOND)=661.970 E(ANGL)=268.691 | | E(DIHE)=2232.484 E(IMPR)=71.248 E(VDW )=1524.544 E(ELEC)=-22150.194 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=25.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16966.707 E(kin)=372.884 temperature=25.442 | | Etotal =-17339.591 grad(E)=7.867 E(BOND)=653.718 E(ANGL)=267.920 | | E(DIHE)=2234.644 E(IMPR)=71.438 E(VDW )=1515.431 E(ELEC)=-22112.823 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=24.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.196 E(kin)=7.679 temperature=0.524 | | Etotal =15.138 grad(E)=0.242 E(BOND)=11.145 E(ANGL)=6.988 | | E(DIHE)=1.049 E(IMPR)=2.047 E(VDW )=10.847 E(ELEC)=24.611 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=0.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16876.151 E(kin)=394.604 temperature=26.923 | | Etotal =-17270.755 grad(E)=8.316 E(BOND)=662.105 E(ANGL)=281.465 | | E(DIHE)=2233.761 E(IMPR)=73.875 E(VDW )=1483.813 E(ELEC)=-22036.626 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=25.673 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.286 E(kin)=30.290 temperature=2.067 | | Etotal =99.488 grad(E)=0.716 E(BOND)=16.949 E(ANGL)=19.883 | | E(DIHE)=1.582 E(IMPR)=4.118 E(VDW )=35.628 E(ELEC)=96.888 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=1.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16982.207 E(kin)=374.387 temperature=25.544 | | Etotal =-17356.594 grad(E)=7.705 E(BOND)=648.679 E(ANGL)=264.427 | | E(DIHE)=2233.549 E(IMPR)=70.363 E(VDW )=1533.835 E(ELEC)=-22138.352 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=25.932 | | 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)=-16988.542 E(kin)=365.739 temperature=24.954 | | Etotal =-17354.282 grad(E)=7.761 E(BOND)=653.062 E(ANGL)=267.701 | | E(DIHE)=2232.646 E(IMPR)=72.745 E(VDW )=1532.991 E(ELEC)=-22144.435 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=25.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.251 E(kin)=5.841 temperature=0.399 | | Etotal =7.143 grad(E)=0.139 E(BOND)=10.579 E(ANGL)=4.604 | | E(DIHE)=0.904 E(IMPR)=1.686 E(VDW )=8.878 E(ELEC)=11.557 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=0.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16913.615 E(kin)=384.983 temperature=26.267 | | Etotal =-17298.597 grad(E)=8.131 E(BOND)=659.091 E(ANGL)=276.877 | | E(DIHE)=2233.389 E(IMPR)=73.498 E(VDW )=1500.206 E(ELEC)=-22072.562 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=25.770 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.954 E(kin)=28.429 temperature=1.940 | | Etotal =90.365 grad(E)=0.645 E(BOND)=15.716 E(ANGL)=17.684 | | E(DIHE)=1.489 E(IMPR)=3.541 E(VDW )=37.549 E(ELEC)=94.263 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=1.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16956.268 E(kin)=357.754 temperature=24.409 | | Etotal =-17314.022 grad(E)=8.199 E(BOND)=656.417 E(ANGL)=277.013 | | E(DIHE)=2234.877 E(IMPR)=75.853 E(VDW )=1471.597 E(ELEC)=-22059.634 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=24.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16971.127 E(kin)=363.056 temperature=24.771 | | Etotal =-17334.182 grad(E)=7.857 E(BOND)=654.092 E(ANGL)=271.740 | | E(DIHE)=2233.416 E(IMPR)=70.724 E(VDW )=1496.936 E(ELEC)=-22090.828 | | E(HARM)=0.000 E(CDIH)=4.861 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.971 E(kin)=4.541 temperature=0.310 | | Etotal =9.451 grad(E)=0.142 E(BOND)=9.414 E(ANGL)=4.541 | | E(DIHE)=1.253 E(IMPR)=2.083 E(VDW )=16.100 E(ELEC)=21.294 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=1.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16927.993 E(kin)=379.501 temperature=25.893 | | Etotal =-17307.494 grad(E)=8.062 E(BOND)=657.841 E(ANGL)=275.593 | | E(DIHE)=2233.396 E(IMPR)=72.805 E(VDW )=1499.388 E(ELEC)=-22077.129 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=25.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.537 E(kin)=26.485 temperature=1.807 | | Etotal =79.901 grad(E)=0.576 E(BOND)=14.563 E(ANGL)=15.641 | | E(DIHE)=1.433 E(IMPR)=3.454 E(VDW )=33.530 E(ELEC)=82.705 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=1.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.71325 -13.25303 -1.98649 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= 14751 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17314.022 grad(E)=8.199 E(BOND)=656.417 E(ANGL)=277.013 | | E(DIHE)=2234.877 E(IMPR)=75.853 E(VDW )=1471.597 E(ELEC)=-22059.634 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=24.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17322.068 grad(E)=7.896 E(BOND)=652.869 E(ANGL)=273.767 | | E(DIHE)=2234.884 E(IMPR)=74.932 E(VDW )=1471.592 E(ELEC)=-22059.935 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=24.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17380.738 grad(E)=5.478 E(BOND)=625.770 E(ANGL)=250.536 | | E(DIHE)=2234.983 E(IMPR)=69.403 E(VDW )=1471.637 E(ELEC)=-22062.652 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=24.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17424.058 grad(E)=5.055 E(BOND)=598.408 E(ANGL)=235.965 | | E(DIHE)=2235.354 E(IMPR)=72.433 E(VDW )=1472.136 E(ELEC)=-22067.733 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=24.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17435.177 grad(E)=7.881 E(BOND)=580.683 E(ANGL)=234.425 | | E(DIHE)=2235.382 E(IMPR)=84.760 E(VDW )=1471.283 E(ELEC)=-22070.917 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=24.629 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17448.179 grad(E)=4.010 E(BOND)=585.633 E(ANGL)=233.988 | | E(DIHE)=2235.344 E(IMPR)=65.566 E(VDW )=1471.588 E(ELEC)=-22069.567 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=24.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17471.245 grad(E)=2.563 E(BOND)=575.104 E(ANGL)=227.955 | | E(DIHE)=2235.019 E(IMPR)=61.387 E(VDW )=1470.407 E(ELEC)=-22070.281 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=24.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17479.798 grad(E)=3.103 E(BOND)=571.153 E(ANGL)=224.359 | | E(DIHE)=2234.727 E(IMPR)=62.614 E(VDW )=1469.289 E(ELEC)=-22071.063 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=24.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17483.502 grad(E)=5.248 E(BOND)=569.184 E(ANGL)=220.193 | | E(DIHE)=2233.895 E(IMPR)=69.716 E(VDW )=1467.225 E(ELEC)=-22072.622 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=24.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17490.294 grad(E)=2.559 E(BOND)=568.909 E(ANGL)=221.284 | | E(DIHE)=2234.243 E(IMPR)=60.104 E(VDW )=1468.097 E(ELEC)=-22071.925 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=24.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17500.425 grad(E)=1.941 E(BOND)=566.356 E(ANGL)=218.713 | | E(DIHE)=2234.053 E(IMPR)=58.364 E(VDW )=1467.109 E(ELEC)=-22073.895 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=24.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17502.594 grad(E)=2.786 E(BOND)=565.710 E(ANGL)=217.590 | | E(DIHE)=2233.939 E(IMPR)=60.215 E(VDW )=1466.449 E(ELEC)=-22075.322 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=24.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.052 grad(E)=2.498 E(BOND)=565.423 E(ANGL)=214.811 | | E(DIHE)=2233.844 E(IMPR)=58.533 E(VDW )=1464.421 E(ELEC)=-22081.849 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=24.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.172 grad(E)=2.742 E(BOND)=565.691 E(ANGL)=214.710 | | E(DIHE)=2233.840 E(IMPR)=59.115 E(VDW )=1464.233 E(ELEC)=-22082.523 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=24.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17527.728 grad(E)=2.487 E(BOND)=567.951 E(ANGL)=213.374 | | E(DIHE)=2233.069 E(IMPR)=58.543 E(VDW )=1462.131 E(ELEC)=-22091.579 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=24.190 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17527.902 grad(E)=2.197 E(BOND)=567.394 E(ANGL)=213.305 | | E(DIHE)=2233.145 E(IMPR)=57.750 E(VDW )=1462.330 E(ELEC)=-22090.600 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=24.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.879 grad(E)=1.679 E(BOND)=567.187 E(ANGL)=211.065 | | E(DIHE)=2232.801 E(IMPR)=56.350 E(VDW )=1461.090 E(ELEC)=-22096.100 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=24.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17541.798 grad(E)=2.478 E(BOND)=568.957 E(ANGL)=210.287 | | E(DIHE)=2232.542 E(IMPR)=58.184 E(VDW )=1460.235 E(ELEC)=-22100.724 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=24.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17557.037 grad(E)=2.330 E(BOND)=568.452 E(ANGL)=207.772 | | E(DIHE)=2232.308 E(IMPR)=57.628 E(VDW )=1458.582 E(ELEC)=-22110.237 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=24.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17557.181 grad(E)=2.565 E(BOND)=568.758 E(ANGL)=207.816 | | E(DIHE)=2232.291 E(IMPR)=58.295 E(VDW )=1458.463 E(ELEC)=-22111.246 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=24.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17559.560 grad(E)=5.233 E(BOND)=570.128 E(ANGL)=207.420 | | E(DIHE)=2232.553 E(IMPR)=67.678 E(VDW )=1457.367 E(ELEC)=-22123.094 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=24.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17565.516 grad(E)=2.583 E(BOND)=568.247 E(ANGL)=206.962 | | E(DIHE)=2232.410 E(IMPR)=58.456 E(VDW )=1457.702 E(ELEC)=-22117.685 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=24.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17575.200 grad(E)=1.522 E(BOND)=569.053 E(ANGL)=206.049 | | E(DIHE)=2232.485 E(IMPR)=56.364 E(VDW )=1457.254 E(ELEC)=-22124.859 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=24.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17575.460 grad(E)=1.746 E(BOND)=569.725 E(ANGL)=206.106 | | E(DIHE)=2232.505 E(IMPR)=56.748 E(VDW )=1457.218 E(ELEC)=-22126.240 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=24.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.757 grad(E)=1.619 E(BOND)=569.494 E(ANGL)=205.468 | | E(DIHE)=2232.212 E(IMPR)=56.472 E(VDW )=1457.074 E(ELEC)=-22129.983 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=24.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17580.907 grad(E)=1.910 E(BOND)=569.650 E(ANGL)=205.465 | | E(DIHE)=2232.157 E(IMPR)=56.969 E(VDW )=1457.064 E(ELEC)=-22130.727 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=24.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17586.517 grad(E)=1.766 E(BOND)=569.251 E(ANGL)=205.429 | | E(DIHE)=2231.923 E(IMPR)=55.992 E(VDW )=1457.074 E(ELEC)=-22134.623 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=24.117 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17586.522 grad(E)=1.820 E(BOND)=569.275 E(ANGL)=205.450 | | E(DIHE)=2231.916 E(IMPR)=56.066 E(VDW )=1457.078 E(ELEC)=-22134.743 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=24.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17593.279 grad(E)=1.494 E(BOND)=567.443 E(ANGL)=204.950 | | E(DIHE)=2231.964 E(IMPR)=54.973 E(VDW )=1457.233 E(ELEC)=-22138.115 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=24.021 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17594.077 grad(E)=2.032 E(BOND)=567.152 E(ANGL)=205.121 | | E(DIHE)=2232.004 E(IMPR)=55.778 E(VDW )=1457.391 E(ELEC)=-22139.732 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=23.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.679 grad(E)=2.208 E(BOND)=565.842 E(ANGL)=205.191 | | E(DIHE)=2232.275 E(IMPR)=56.150 E(VDW )=1458.179 E(ELEC)=-22145.444 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=23.880 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17600.080 grad(E)=1.704 E(BOND)=565.783 E(ANGL)=204.985 | | E(DIHE)=2232.214 E(IMPR)=55.098 E(VDW )=1457.974 E(ELEC)=-22144.274 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=23.898 | | E(COUP)=0.000 E(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 =-17605.201 grad(E)=1.102 E(BOND)=564.942 E(ANGL)=204.307 | | E(DIHE)=2232.109 E(IMPR)=54.574 E(VDW )=1458.554 E(ELEC)=-22147.827 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=23.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17605.444 grad(E)=1.321 E(BOND)=565.056 E(ANGL)=204.306 | | E(DIHE)=2232.087 E(IMPR)=55.001 E(VDW )=1458.741 E(ELEC)=-22148.784 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=23.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17609.655 grad(E)=1.071 E(BOND)=564.674 E(ANGL)=203.822 | | E(DIHE)=2231.787 E(IMPR)=54.579 E(VDW )=1459.398 E(ELEC)=-22151.913 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=23.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17610.093 grad(E)=1.430 E(BOND)=564.922 E(ANGL)=203.865 | | E(DIHE)=2231.669 E(IMPR)=55.082 E(VDW )=1459.724 E(ELEC)=-22153.295 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=23.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17614.374 grad(E)=2.085 E(BOND)=565.166 E(ANGL)=203.149 | | E(DIHE)=2231.381 E(IMPR)=56.302 E(VDW )=1461.265 E(ELEC)=-22159.284 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=23.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17614.401 grad(E)=1.930 E(BOND)=565.083 E(ANGL)=203.157 | | E(DIHE)=2231.400 E(IMPR)=55.994 E(VDW )=1461.144 E(ELEC)=-22158.846 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=23.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.733 grad(E)=1.192 E(BOND)=566.174 E(ANGL)=202.721 | | E(DIHE)=2231.397 E(IMPR)=54.754 E(VDW )=1462.754 E(ELEC)=-22165.031 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=23.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17620.051 grad(E)=1.444 E(BOND)=566.848 E(ANGL)=202.828 | | E(DIHE)=2231.403 E(IMPR)=55.064 E(VDW )=1463.302 E(ELEC)=-22166.951 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=23.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.455 grad(E)=1.162 E(BOND)=567.285 E(ANGL)=202.379 | | E(DIHE)=2231.279 E(IMPR)=54.578 E(VDW )=1464.642 E(ELEC)=-22172.106 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=23.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17625.274 grad(E)=1.673 E(BOND)=568.154 E(ANGL)=202.433 | | E(DIHE)=2231.210 E(IMPR)=55.278 E(VDW )=1465.593 E(ELEC)=-22175.475 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=23.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17628.223 grad(E)=2.301 E(BOND)=569.852 E(ANGL)=202.678 | | E(DIHE)=2230.933 E(IMPR)=55.940 E(VDW )=1468.380 E(ELEC)=-22183.543 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=23.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17628.913 grad(E)=1.521 E(BOND)=569.053 E(ANGL)=202.433 | | E(DIHE)=2231.012 E(IMPR)=54.669 E(VDW )=1467.494 E(ELEC)=-22181.103 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=23.164 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17632.546 grad(E)=1.220 E(BOND)=568.889 E(ANGL)=201.961 | | E(DIHE)=2230.972 E(IMPR)=54.229 E(VDW )=1469.146 E(ELEC)=-22185.166 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=23.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17632.707 grad(E)=1.485 E(BOND)=569.026 E(ANGL)=201.947 | | E(DIHE)=2230.966 E(IMPR)=54.573 E(VDW )=1469.596 E(ELEC)=-22186.217 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=23.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17636.031 grad(E)=1.490 E(BOND)=569.135 E(ANGL)=201.386 | | E(DIHE)=2230.996 E(IMPR)=54.186 E(VDW )=1471.872 E(ELEC)=-22190.992 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=23.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17636.053 grad(E)=1.376 E(BOND)=569.069 E(ANGL)=201.392 | | E(DIHE)=2230.992 E(IMPR)=54.052 E(VDW )=1471.697 E(ELEC)=-22190.640 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=23.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17639.211 grad(E)=1.100 E(BOND)=569.157 E(ANGL)=200.868 | | E(DIHE)=2230.905 E(IMPR)=53.625 E(VDW )=1473.531 E(ELEC)=-22194.824 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=23.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17639.244 grad(E)=1.214 E(BOND)=569.235 E(ANGL)=200.853 | | E(DIHE)=2230.897 E(IMPR)=53.775 E(VDW )=1473.745 E(ELEC)=-22195.293 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=23.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.375 grad(E)=1.042 E(BOND)=568.953 E(ANGL)=200.537 | | E(DIHE)=2230.738 E(IMPR)=53.518 E(VDW )=1475.279 E(ELEC)=-22199.083 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=23.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17642.591 grad(E)=1.335 E(BOND)=569.083 E(ANGL)=200.594 | | E(DIHE)=2230.689 E(IMPR)=53.850 E(VDW )=1475.825 E(ELEC)=-22200.371 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=23.335 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17645.104 grad(E)=1.685 E(BOND)=568.405 E(ANGL)=201.153 | | E(DIHE)=2230.556 E(IMPR)=54.347 E(VDW )=1478.127 E(ELEC)=-22205.410 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=23.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-17645.270 grad(E)=1.324 E(BOND)=568.431 E(ANGL)=200.954 | | E(DIHE)=2230.579 E(IMPR)=53.803 E(VDW )=1477.652 E(ELEC)=-22204.407 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=23.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17648.611 grad(E)=0.846 E(BOND)=567.204 E(ANGL)=200.852 | | E(DIHE)=2230.429 E(IMPR)=53.316 E(VDW )=1479.433 E(ELEC)=-22207.559 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=23.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17648.846 grad(E)=1.043 E(BOND)=567.071 E(ANGL)=200.999 | | E(DIHE)=2230.385 E(IMPR)=53.536 E(VDW )=1480.077 E(ELEC)=-22208.641 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=23.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17651.302 grad(E)=1.085 E(BOND)=566.559 E(ANGL)=200.046 | | E(DIHE)=2230.113 E(IMPR)=53.689 E(VDW )=1481.620 E(ELEC)=-22211.368 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=23.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17651.332 grad(E)=1.211 E(BOND)=566.573 E(ANGL)=199.978 | | E(DIHE)=2230.082 E(IMPR)=53.841 E(VDW )=1481.816 E(ELEC)=-22211.703 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=23.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17652.327 grad(E)=1.714 E(BOND)=567.157 E(ANGL)=199.579 | | E(DIHE)=2230.011 E(IMPR)=54.421 E(VDW )=1483.846 E(ELEC)=-22215.779 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=24.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17652.886 grad(E)=0.974 E(BOND)=566.765 E(ANGL)=199.631 | | E(DIHE)=2230.035 E(IMPR)=53.567 E(VDW )=1483.070 E(ELEC)=-22214.253 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=23.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-17654.463 grad(E)=0.719 E(BOND)=566.737 E(ANGL)=199.464 | | E(DIHE)=2230.055 E(IMPR)=53.232 E(VDW )=1483.969 E(ELEC)=-22216.248 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=24.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17655.166 grad(E)=1.067 E(BOND)=567.057 E(ANGL)=199.491 | | E(DIHE)=2230.093 E(IMPR)=53.434 E(VDW )=1485.121 E(ELEC)=-22218.737 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=24.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17656.947 grad(E)=1.422 E(BOND)=567.865 E(ANGL)=199.434 | | E(DIHE)=2229.872 E(IMPR)=53.834 E(VDW )=1487.336 E(ELEC)=-22223.761 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=24.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17657.036 grad(E)=1.151 E(BOND)=567.648 E(ANGL)=199.397 | | E(DIHE)=2229.909 E(IMPR)=53.485 E(VDW )=1486.929 E(ELEC)=-22222.859 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=24.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17659.295 grad(E)=0.874 E(BOND)=568.392 E(ANGL)=199.067 | | E(DIHE)=2229.865 E(IMPR)=53.305 E(VDW )=1488.880 E(ELEC)=-22227.408 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=24.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17659.396 grad(E)=1.059 E(BOND)=568.701 E(ANGL)=199.063 | | E(DIHE)=2229.858 E(IMPR)=53.528 E(VDW )=1489.404 E(ELEC)=-22228.596 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=24.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17661.222 grad(E)=1.124 E(BOND)=569.390 E(ANGL)=198.780 | | E(DIHE)=2230.087 E(IMPR)=53.535 E(VDW )=1491.656 E(ELEC)=-22233.422 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=24.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17661.236 grad(E)=1.030 E(BOND)=569.300 E(ANGL)=198.781 | | E(DIHE)=2230.068 E(IMPR)=53.435 E(VDW )=1491.470 E(ELEC)=-22233.032 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=24.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17663.039 grad(E)=0.906 E(BOND)=569.643 E(ANGL)=198.528 | | E(DIHE)=2230.064 E(IMPR)=53.298 E(VDW )=1493.586 E(ELEC)=-22236.816 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=24.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17663.041 grad(E)=0.938 E(BOND)=569.671 E(ANGL)=198.527 | | E(DIHE)=2230.065 E(IMPR)=53.330 E(VDW )=1493.665 E(ELEC)=-22236.953 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=24.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17665.037 grad(E)=0.695 E(BOND)=569.797 E(ANGL)=198.324 | | E(DIHE)=2229.908 E(IMPR)=53.079 E(VDW )=1495.704 E(ELEC)=-22240.329 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=24.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17665.293 grad(E)=0.934 E(BOND)=570.091 E(ANGL)=198.364 | | E(DIHE)=2229.844 E(IMPR)=53.285 E(VDW )=1496.768 E(ELEC)=-22242.045 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=24.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17666.659 grad(E)=1.634 E(BOND)=570.565 E(ANGL)=198.069 | | E(DIHE)=2229.972 E(IMPR)=53.981 E(VDW )=1499.879 E(ELEC)=-22247.571 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=24.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17666.901 grad(E)=1.149 E(BOND)=570.309 E(ANGL)=198.067 | | E(DIHE)=2229.934 E(IMPR)=53.396 E(VDW )=1498.993 E(ELEC)=-22246.029 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=24.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17668.459 grad(E)=0.875 E(BOND)=570.523 E(ANGL)=197.827 | | E(DIHE)=2229.999 E(IMPR)=53.093 E(VDW )=1501.274 E(ELEC)=-22249.707 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=24.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17668.460 grad(E)=0.847 E(BOND)=570.505 E(ANGL)=197.827 | | E(DIHE)=2229.997 E(IMPR)=53.072 E(VDW )=1501.203 E(ELEC)=-22249.594 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=24.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17669.758 grad(E)=0.637 E(BOND)=570.012 E(ANGL)=197.578 | | E(DIHE)=2229.896 E(IMPR)=52.975 E(VDW )=1502.383 E(ELEC)=-22251.113 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=24.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17670.280 grad(E)=0.961 E(BOND)=569.718 E(ANGL)=197.474 | | E(DIHE)=2229.786 E(IMPR)=53.327 E(VDW )=1503.774 E(ELEC)=-22252.859 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=24.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17671.436 grad(E)=1.221 E(BOND)=569.288 E(ANGL)=197.518 | | E(DIHE)=2229.731 E(IMPR)=53.605 E(VDW )=1506.478 E(ELEC)=-22256.448 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=24.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17671.614 grad(E)=0.858 E(BOND)=569.315 E(ANGL)=197.451 | | E(DIHE)=2229.743 E(IMPR)=53.205 E(VDW )=1505.745 E(ELEC)=-22255.492 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=24.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17673.059 grad(E)=0.611 E(BOND)=569.223 E(ANGL)=197.335 | | E(DIHE)=2229.784 E(IMPR)=52.984 E(VDW )=1507.255 E(ELEC)=-22257.996 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=24.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17673.266 grad(E)=0.821 E(BOND)=569.351 E(ANGL)=197.385 | | E(DIHE)=2229.812 E(IMPR)=53.123 E(VDW )=1508.100 E(ELEC)=-22259.366 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=24.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17673.964 grad(E)=1.408 E(BOND)=569.802 E(ANGL)=197.281 | | E(DIHE)=2229.765 E(IMPR)=53.954 E(VDW )=1510.221 E(ELEC)=-22263.229 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=24.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17674.249 grad(E)=0.869 E(BOND)=569.565 E(ANGL)=197.264 | | E(DIHE)=2229.779 E(IMPR)=53.281 E(VDW )=1509.469 E(ELEC)=-22261.878 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=24.096 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17675.570 grad(E)=0.570 E(BOND)=569.808 E(ANGL)=197.091 | | E(DIHE)=2229.644 E(IMPR)=53.251 E(VDW )=1510.900 E(ELEC)=-22264.448 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=24.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17675.745 grad(E)=0.737 E(BOND)=570.085 E(ANGL)=197.101 | | E(DIHE)=2229.578 E(IMPR)=53.468 E(VDW )=1511.662 E(ELEC)=-22265.786 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=24.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17677.149 grad(E)=0.596 E(BOND)=570.233 E(ANGL)=196.835 | | E(DIHE)=2229.571 E(IMPR)=53.382 E(VDW )=1513.117 E(ELEC)=-22268.318 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=23.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17677.288 grad(E)=0.790 E(BOND)=570.434 E(ANGL)=196.808 | | E(DIHE)=2229.575 E(IMPR)=53.555 E(VDW )=1513.754 E(ELEC)=-22269.399 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=23.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17678.597 grad(E)=1.051 E(BOND)=571.323 E(ANGL)=196.580 | | E(DIHE)=2229.615 E(IMPR)=53.724 E(VDW )=1515.742 E(ELEC)=-22273.554 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=23.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17678.628 grad(E)=0.907 E(BOND)=571.161 E(ANGL)=196.581 | | E(DIHE)=2229.607 E(IMPR)=53.583 E(VDW )=1515.475 E(ELEC)=-22273.008 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=23.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17679.491 grad(E)=1.145 E(BOND)=572.127 E(ANGL)=196.704 | | E(DIHE)=2229.552 E(IMPR)=53.889 E(VDW )=1517.326 E(ELEC)=-22277.092 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=23.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17679.616 grad(E)=0.811 E(BOND)=571.819 E(ANGL)=196.633 | | E(DIHE)=2229.564 E(IMPR)=53.564 E(VDW )=1516.833 E(ELEC)=-22276.023 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=23.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17680.702 grad(E)=0.558 E(BOND)=572.089 E(ANGL)=196.750 | | E(DIHE)=2229.481 E(IMPR)=53.505 E(VDW )=1517.979 E(ELEC)=-22278.484 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=23.799 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17680.876 grad(E)=0.746 E(BOND)=572.381 E(ANGL)=196.897 | | E(DIHE)=2229.436 E(IMPR)=53.705 E(VDW )=1518.670 E(ELEC)=-22279.938 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=23.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17681.743 grad(E)=0.986 E(BOND)=572.131 E(ANGL)=197.129 | | E(DIHE)=2229.426 E(IMPR)=53.909 E(VDW )=1520.381 E(ELEC)=-22282.581 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=23.763 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17681.774 grad(E)=0.823 E(BOND)=572.140 E(ANGL)=197.075 | | E(DIHE)=2229.426 E(IMPR)=53.764 E(VDW )=1520.109 E(ELEC)=-22282.166 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=23.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17682.894 grad(E)=0.603 E(BOND)=571.645 E(ANGL)=197.276 | | E(DIHE)=2229.417 E(IMPR)=53.546 E(VDW )=1521.573 E(ELEC)=-22284.150 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=23.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17682.966 grad(E)=0.752 E(BOND)=571.560 E(ANGL)=197.392 | | E(DIHE)=2229.416 E(IMPR)=53.625 E(VDW )=1522.059 E(ELEC)=-22284.796 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=23.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17684.068 grad(E)=0.783 E(BOND)=571.200 E(ANGL)=197.258 | | E(DIHE)=2229.379 E(IMPR)=53.769 E(VDW )=1523.619 E(ELEC)=-22287.143 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=23.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17684.081 grad(E)=0.870 E(BOND)=571.181 E(ANGL)=197.258 | | E(DIHE)=2229.375 E(IMPR)=53.859 E(VDW )=1523.805 E(ELEC)=-22287.417 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=23.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17685.290 grad(E)=0.648 E(BOND)=571.113 E(ANGL)=197.235 | | E(DIHE)=2229.377 E(IMPR)=53.715 E(VDW )=1525.584 E(ELEC)=-22290.312 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=23.774 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17685.299 grad(E)=0.703 E(BOND)=571.132 E(ANGL)=197.250 | | E(DIHE)=2229.378 E(IMPR)=53.757 E(VDW )=1525.752 E(ELEC)=-22290.579 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=23.777 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17686.348 grad(E)=0.516 E(BOND)=570.842 E(ANGL)=197.354 | | E(DIHE)=2229.301 E(IMPR)=53.635 E(VDW )=1527.156 E(ELEC)=-22292.664 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=23.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17686.470 grad(E)=0.682 E(BOND)=570.813 E(ANGL)=197.471 | | E(DIHE)=2229.270 E(IMPR)=53.757 E(VDW )=1527.838 E(ELEC)=-22293.657 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=23.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17687.357 grad(E)=0.892 E(BOND)=570.611 E(ANGL)=197.417 | | E(DIHE)=2229.152 E(IMPR)=53.826 E(VDW )=1529.712 E(ELEC)=-22296.158 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=23.955 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17687.395 grad(E)=0.730 E(BOND)=570.600 E(ANGL)=197.398 | | E(DIHE)=2229.170 E(IMPR)=53.707 E(VDW )=1529.389 E(ELEC)=-22295.734 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=23.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17688.101 grad(E)=0.877 E(BOND)=570.781 E(ANGL)=197.267 | | E(DIHE)=2229.146 E(IMPR)=53.864 E(VDW )=1530.900 E(ELEC)=-22298.232 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=24.014 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17688.143 grad(E)=0.697 E(BOND)=570.715 E(ANGL)=197.270 | | E(DIHE)=2229.149 E(IMPR)=53.717 E(VDW )=1530.607 E(ELEC)=-22297.753 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=23.999 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17689.091 grad(E)=0.504 E(BOND)=571.002 E(ANGL)=196.922 | | E(DIHE)=2229.157 E(IMPR)=53.690 E(VDW )=1531.539 E(ELEC)=-22299.646 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=24.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17689.239 grad(E)=0.688 E(BOND)=571.291 E(ANGL)=196.798 | | E(DIHE)=2229.165 E(IMPR)=53.854 E(VDW )=1532.088 E(ELEC)=-22300.738 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=24.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17689.874 grad(E)=1.192 E(BOND)=571.746 E(ANGL)=196.654 | | E(DIHE)=2229.020 E(IMPR)=54.313 E(VDW )=1533.509 E(ELEC)=-22303.413 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=24.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17689.996 grad(E)=0.827 E(BOND)=571.567 E(ANGL)=196.662 | | E(DIHE)=2229.060 E(IMPR)=53.968 E(VDW )=1533.096 E(ELEC)=-22302.648 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=24.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17690.980 grad(E)=0.524 E(BOND)=571.865 E(ANGL)=196.735 | | E(DIHE)=2228.958 E(IMPR)=53.646 E(VDW )=1534.118 E(ELEC)=-22304.557 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=24.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17691.077 grad(E)=0.656 E(BOND)=572.082 E(ANGL)=196.825 | | E(DIHE)=2228.918 E(IMPR)=53.663 E(VDW )=1534.561 E(ELEC)=-22305.366 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=24.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17691.926 grad(E)=0.605 E(BOND)=572.302 E(ANGL)=196.674 | | E(DIHE)=2228.991 E(IMPR)=53.521 E(VDW )=1535.357 E(ELEC)=-22307.066 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=24.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17691.981 grad(E)=0.772 E(BOND)=572.422 E(ANGL)=196.658 | | E(DIHE)=2229.016 E(IMPR)=53.606 E(VDW )=1535.621 E(ELEC)=-22307.618 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=24.116 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17692.889 grad(E)=0.627 E(BOND)=572.709 E(ANGL)=196.483 | | E(DIHE)=2229.003 E(IMPR)=53.510 E(VDW )=1536.568 E(ELEC)=-22309.583 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=24.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17692.889 grad(E)=0.630 E(BOND)=572.712 E(ANGL)=196.483 | | E(DIHE)=2229.003 E(IMPR)=53.512 E(VDW )=1536.573 E(ELEC)=-22309.593 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=24.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17693.672 grad(E)=0.543 E(BOND)=572.493 E(ANGL)=196.560 | | E(DIHE)=2228.943 E(IMPR)=53.468 E(VDW )=1537.323 E(ELEC)=-22310.856 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=24.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17693.754 grad(E)=0.731 E(BOND)=572.466 E(ANGL)=196.633 | | E(DIHE)=2228.918 E(IMPR)=53.593 E(VDW )=1537.661 E(ELEC)=-22311.415 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=24.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17694.416 grad(E)=0.803 E(BOND)=572.323 E(ANGL)=196.882 | | E(DIHE)=2228.944 E(IMPR)=53.740 E(VDW )=1538.779 E(ELEC)=-22313.428 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=24.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17694.455 grad(E)=0.636 E(BOND)=572.317 E(ANGL)=196.816 | | E(DIHE)=2228.939 E(IMPR)=53.606 E(VDW )=1538.565 E(ELEC)=-22313.048 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=24.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17695.219 grad(E)=0.470 E(BOND)=572.191 E(ANGL)=196.800 | | E(DIHE)=2229.001 E(IMPR)=53.558 E(VDW )=1539.284 E(ELEC)=-22314.406 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=24.149 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17695.402 grad(E)=0.673 E(BOND)=572.206 E(ANGL)=196.859 | | E(DIHE)=2229.053 E(IMPR)=53.731 E(VDW )=1539.857 E(ELEC)=-22315.466 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=24.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17696.085 grad(E)=0.977 E(BOND)=572.110 E(ANGL)=196.880 | | E(DIHE)=2229.112 E(IMPR)=53.970 E(VDW )=1541.259 E(ELEC)=-22317.774 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=24.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-17696.143 grad(E)=0.750 E(BOND)=572.094 E(ANGL)=196.849 | | E(DIHE)=2229.098 E(IMPR)=53.782 E(VDW )=1540.949 E(ELEC)=-22317.272 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=24.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17696.893 grad(E)=0.609 E(BOND)=571.862 E(ANGL)=196.847 | | E(DIHE)=2229.115 E(IMPR)=53.713 E(VDW )=1542.117 E(ELEC)=-22318.856 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=24.060 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17696.893 grad(E)=0.617 E(BOND)=571.860 E(ANGL)=196.848 | | E(DIHE)=2229.115 E(IMPR)=53.718 E(VDW )=1542.132 E(ELEC)=-22318.876 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=24.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17697.605 grad(E)=0.432 E(BOND)=571.615 E(ANGL)=196.856 | | E(DIHE)=2229.128 E(IMPR)=53.612 E(VDW )=1542.976 E(ELEC)=-22320.027 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=24.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17697.759 grad(E)=0.591 E(BOND)=571.550 E(ANGL)=196.928 | | E(DIHE)=2229.140 E(IMPR)=53.701 E(VDW )=1543.598 E(ELEC)=-22320.860 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=24.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17698.476 grad(E)=0.743 E(BOND)=571.744 E(ANGL)=196.746 | | E(DIHE)=2229.124 E(IMPR)=54.010 E(VDW )=1544.916 E(ELEC)=-22323.184 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=23.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17698.485 grad(E)=0.667 E(BOND)=571.708 E(ANGL)=196.753 | | E(DIHE)=2229.125 E(IMPR)=53.931 E(VDW )=1544.784 E(ELEC)=-22322.955 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=23.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17699.271 grad(E)=0.535 E(BOND)=572.201 E(ANGL)=196.641 | | E(DIHE)=2229.198 E(IMPR)=54.027 E(VDW )=1546.039 E(ELEC)=-22325.566 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=23.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17699.277 grad(E)=0.580 E(BOND)=572.264 E(ANGL)=196.641 | | E(DIHE)=2229.205 E(IMPR)=54.072 E(VDW )=1546.156 E(ELEC)=-22325.806 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=23.960 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17700.032 grad(E)=0.527 E(BOND)=572.444 E(ANGL)=196.721 | | E(DIHE)=2229.126 E(IMPR)=54.063 E(VDW )=1547.259 E(ELEC)=-22327.797 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=23.950 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17700.084 grad(E)=0.677 E(BOND)=572.558 E(ANGL)=196.784 | | E(DIHE)=2229.100 E(IMPR)=54.166 E(VDW )=1547.639 E(ELEC)=-22328.472 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=23.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17700.646 grad(E)=0.842 E(BOND)=572.757 E(ANGL)=196.867 | | E(DIHE)=2229.010 E(IMPR)=54.280 E(VDW )=1549.095 E(ELEC)=-22330.751 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=23.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17700.703 grad(E)=0.625 E(BOND)=572.678 E(ANGL)=196.825 | | E(DIHE)=2229.030 E(IMPR)=54.128 E(VDW )=1548.753 E(ELEC)=-22330.222 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=23.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17701.409 grad(E)=0.432 E(BOND)=572.735 E(ANGL)=196.877 | | E(DIHE)=2228.963 E(IMPR)=53.917 E(VDW )=1549.750 E(ELEC)=-22331.754 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=23.960 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17701.511 grad(E)=0.571 E(BOND)=572.845 E(ANGL)=196.953 | | E(DIHE)=2228.928 E(IMPR)=53.945 E(VDW )=1550.307 E(ELEC)=-22332.594 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=23.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17702.167 grad(E)=0.666 E(BOND)=573.122 E(ANGL)=196.988 | | E(DIHE)=2228.862 E(IMPR)=53.852 E(VDW )=1551.611 E(ELEC)=-22334.724 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=23.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17702.167 grad(E)=0.647 E(BOND)=573.110 E(ANGL)=196.984 | | E(DIHE)=2228.864 E(IMPR)=53.844 E(VDW )=1551.574 E(ELEC)=-22334.664 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=23.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17702.626 grad(E)=0.782 E(BOND)=573.314 E(ANGL)=196.923 | | E(DIHE)=2228.815 E(IMPR)=53.884 E(VDW )=1552.833 E(ELEC)=-22336.508 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=23.955 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17702.672 grad(E)=0.581 E(BOND)=573.242 E(ANGL)=196.921 | | E(DIHE)=2228.825 E(IMPR)=53.770 E(VDW )=1552.540 E(ELEC)=-22336.084 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=23.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17703.248 grad(E)=0.406 E(BOND)=573.173 E(ANGL)=196.839 | | E(DIHE)=2228.754 E(IMPR)=53.719 E(VDW )=1553.313 E(ELEC)=-22337.130 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=23.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17703.384 grad(E)=0.558 E(BOND)=573.211 E(ANGL)=196.829 | | E(DIHE)=2228.701 E(IMPR)=53.830 E(VDW )=1553.921 E(ELEC)=-22337.940 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=23.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17703.899 grad(E)=0.767 E(BOND)=573.070 E(ANGL)=196.807 | | E(DIHE)=2228.608 E(IMPR)=53.928 E(VDW )=1555.143 E(ELEC)=-22339.519 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=23.947 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17703.923 grad(E)=0.625 E(BOND)=573.073 E(ANGL)=196.796 | | E(DIHE)=2228.624 E(IMPR)=53.837 E(VDW )=1554.926 E(ELEC)=-22339.241 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=23.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17704.545 grad(E)=0.459 E(BOND)=572.930 E(ANGL)=196.737 | | E(DIHE)=2228.632 E(IMPR)=53.695 E(VDW )=1555.803 E(ELEC)=-22340.431 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=23.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17704.559 grad(E)=0.530 E(BOND)=572.927 E(ANGL)=196.742 | | E(DIHE)=2228.634 E(IMPR)=53.723 E(VDW )=1555.963 E(ELEC)=-22340.643 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=23.953 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17705.162 grad(E)=0.440 E(BOND)=572.830 E(ANGL)=196.705 | | E(DIHE)=2228.684 E(IMPR)=53.676 E(VDW )=1556.737 E(ELEC)=-22341.864 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=23.944 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17705.245 grad(E)=0.608 E(BOND)=572.847 E(ANGL)=196.730 | | E(DIHE)=2228.713 E(IMPR)=53.763 E(VDW )=1557.152 E(ELEC)=-22342.509 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=23.939 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17705.692 grad(E)=0.729 E(BOND)=572.889 E(ANGL)=196.657 | | E(DIHE)=2228.763 E(IMPR)=53.902 E(VDW )=1558.361 E(ELEC)=-22344.255 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=23.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17705.753 grad(E)=0.517 E(BOND)=572.846 E(ANGL)=196.655 | | E(DIHE)=2228.749 E(IMPR)=53.749 E(VDW )=1558.046 E(ELEC)=-22343.806 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=23.919 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17706.277 grad(E)=0.378 E(BOND)=572.834 E(ANGL)=196.537 | | E(DIHE)=2228.731 E(IMPR)=53.710 E(VDW )=1558.728 E(ELEC)=-22344.786 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=23.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-17706.410 grad(E)=0.535 E(BOND)=572.925 E(ANGL)=196.500 | | E(DIHE)=2228.719 E(IMPR)=53.799 E(VDW )=1559.292 E(ELEC)=-22345.584 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=23.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17706.557 grad(E)=1.065 E(BOND)=573.237 E(ANGL)=196.342 | | E(DIHE)=2228.768 E(IMPR)=54.099 E(VDW )=1560.486 E(ELEC)=-22347.426 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=23.889 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17706.779 grad(E)=0.555 E(BOND)=573.060 E(ANGL)=196.385 | | E(DIHE)=2228.746 E(IMPR)=53.756 E(VDW )=1559.961 E(ELEC)=-22346.623 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=23.891 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17707.282 grad(E)=0.371 E(BOND)=573.228 E(ANGL)=196.199 | | E(DIHE)=2228.737 E(IMPR)=53.663 E(VDW )=1560.587 E(ELEC)=-22347.651 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=23.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17707.357 grad(E)=0.486 E(BOND)=573.388 E(ANGL)=196.135 | | E(DIHE)=2228.733 E(IMPR)=53.703 E(VDW )=1560.944 E(ELEC)=-22348.227 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=23.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17707.837 grad(E)=0.527 E(BOND)=573.555 E(ANGL)=196.015 | | E(DIHE)=2228.610 E(IMPR)=53.717 E(VDW )=1561.696 E(ELEC)=-22349.389 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=23.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17707.840 grad(E)=0.572 E(BOND)=573.578 E(ANGL)=196.009 | | E(DIHE)=2228.600 E(IMPR)=53.743 E(VDW )=1561.763 E(ELEC)=-22349.492 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=23.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17708.267 grad(E)=0.575 E(BOND)=573.803 E(ANGL)=196.135 | | E(DIHE)=2228.592 E(IMPR)=53.561 E(VDW )=1562.630 E(ELEC)=-22350.931 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=23.892 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17708.272 grad(E)=0.513 E(BOND)=573.769 E(ANGL)=196.115 | | E(DIHE)=2228.592 E(IMPR)=53.548 E(VDW )=1562.538 E(ELEC)=-22350.780 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=23.892 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17708.747 grad(E)=0.356 E(BOND)=573.803 E(ANGL)=196.226 | | E(DIHE)=2228.591 E(IMPR)=53.336 E(VDW )=1563.098 E(ELEC)=-22351.758 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=23.899 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17708.810 grad(E)=0.469 E(BOND)=573.868 E(ANGL)=196.314 | | E(DIHE)=2228.594 E(IMPR)=53.321 E(VDW )=1563.392 E(ELEC)=-22352.264 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=23.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17709.338 grad(E)=0.436 E(BOND)=573.666 E(ANGL)=196.261 | | E(DIHE)=2228.538 E(IMPR)=53.323 E(VDW )=1563.985 E(ELEC)=-22353.127 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=23.926 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17709.355 grad(E)=0.520 E(BOND)=573.651 E(ANGL)=196.268 | | E(DIHE)=2228.527 E(IMPR)=53.369 E(VDW )=1564.115 E(ELEC)=-22353.313 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=23.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17709.705 grad(E)=0.709 E(BOND)=573.319 E(ANGL)=196.104 | | E(DIHE)=2228.600 E(IMPR)=53.557 E(VDW )=1564.775 E(ELEC)=-22354.115 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=23.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17709.757 grad(E)=0.508 E(BOND)=573.380 E(ANGL)=196.130 | | E(DIHE)=2228.580 E(IMPR)=53.413 E(VDW )=1564.599 E(ELEC)=-22353.906 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=23.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17710.216 grad(E)=0.458 E(BOND)=573.114 E(ANGL)=195.864 | | E(DIHE)=2228.638 E(IMPR)=53.419 E(VDW )=1564.987 E(ELEC)=-22354.277 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=23.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17710.231 grad(E)=0.546 E(BOND)=573.080 E(ANGL)=195.819 | | E(DIHE)=2228.652 E(IMPR)=53.465 E(VDW )=1565.072 E(ELEC)=-22354.355 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=23.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17710.562 grad(E)=0.642 E(BOND)=573.079 E(ANGL)=195.578 | | E(DIHE)=2228.678 E(IMPR)=53.572 E(VDW )=1565.467 E(ELEC)=-22354.977 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=23.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17710.595 grad(E)=0.477 E(BOND)=573.061 E(ANGL)=195.622 | | E(DIHE)=2228.671 E(IMPR)=53.471 E(VDW )=1565.374 E(ELEC)=-22354.833 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=23.939 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17711.007 grad(E)=0.336 E(BOND)=573.144 E(ANGL)=195.547 | | E(DIHE)=2228.687 E(IMPR)=53.385 E(VDW )=1565.607 E(ELEC)=-22355.437 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=23.936 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-17711.139 grad(E)=0.465 E(BOND)=573.309 E(ANGL)=195.526 | | E(DIHE)=2228.706 E(IMPR)=53.415 E(VDW )=1565.839 E(ELEC)=-22356.017 | | E(HARM)=0.000 E(CDIH)=4.150 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17711.561 grad(E)=0.622 E(BOND)=573.319 E(ANGL)=195.577 | | E(DIHE)=2228.731 E(IMPR)=53.450 E(VDW )=1566.318 E(ELEC)=-22357.049 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=23.948 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17711.576 grad(E)=0.520 E(BOND)=573.299 E(ANGL)=195.558 | | E(DIHE)=2228.726 E(IMPR)=53.397 E(VDW )=1566.241 E(ELEC)=-22356.887 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=23.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17711.946 grad(E)=0.553 E(BOND)=573.242 E(ANGL)=195.612 | | E(DIHE)=2228.687 E(IMPR)=53.383 E(VDW )=1566.656 E(ELEC)=-22357.626 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=23.968 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17711.955 grad(E)=0.475 E(BOND)=573.238 E(ANGL)=195.597 | | E(DIHE)=2228.692 E(IMPR)=53.349 E(VDW )=1566.601 E(ELEC)=-22357.530 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=23.965 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17712.363 grad(E)=0.340 E(BOND)=573.291 E(ANGL)=195.549 | | E(DIHE)=2228.695 E(IMPR)=53.293 E(VDW )=1566.882 E(ELEC)=-22358.205 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=23.986 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17712.403 grad(E)=0.437 E(BOND)=573.351 E(ANGL)=195.551 | | E(DIHE)=2228.698 E(IMPR)=53.338 E(VDW )=1567.006 E(ELEC)=-22358.495 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=23.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17712.811 grad(E)=0.449 E(BOND)=573.718 E(ANGL)=195.462 | | E(DIHE)=2228.664 E(IMPR)=53.323 E(VDW )=1567.381 E(ELEC)=-22359.578 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=24.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17712.813 grad(E)=0.483 E(BOND)=573.755 E(ANGL)=195.459 | | E(DIHE)=2228.662 E(IMPR)=53.338 E(VDW )=1567.412 E(ELEC)=-22359.667 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=24.021 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.178 grad(E)=0.492 E(BOND)=574.165 E(ANGL)=195.383 | | E(DIHE)=2228.589 E(IMPR)=53.332 E(VDW )=1567.783 E(ELEC)=-22360.693 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=24.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17713.182 grad(E)=0.441 E(BOND)=574.116 E(ANGL)=195.385 | | E(DIHE)=2228.596 E(IMPR)=53.308 E(VDW )=1567.746 E(ELEC)=-22360.593 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=24.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.549 grad(E)=0.413 E(BOND)=574.226 E(ANGL)=195.373 | | E(DIHE)=2228.598 E(IMPR)=53.205 E(VDW )=1568.079 E(ELEC)=-22361.251 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=24.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17713.566 grad(E)=0.508 E(BOND)=574.276 E(ANGL)=195.384 | | E(DIHE)=2228.600 E(IMPR)=53.220 E(VDW )=1568.169 E(ELEC)=-22361.426 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=24.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.835 grad(E)=0.585 E(BOND)=574.317 E(ANGL)=195.407 | | E(DIHE)=2228.620 E(IMPR)=53.189 E(VDW )=1568.598 E(ELEC)=-22362.130 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=23.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17713.861 grad(E)=0.437 E(BOND)=574.294 E(ANGL)=195.393 | | E(DIHE)=2228.615 E(IMPR)=53.134 E(VDW )=1568.499 E(ELEC)=-22361.970 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=23.984 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17714.202 grad(E)=0.299 E(BOND)=574.182 E(ANGL)=195.358 | | E(DIHE)=2228.629 E(IMPR)=53.042 E(VDW )=1568.726 E(ELEC)=-22362.298 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=23.965 | | 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 649025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17714.354 grad(E)=0.385 E(BOND)=574.145 E(ANGL)=195.379 | | E(DIHE)=2228.649 E(IMPR)=53.013 E(VDW )=1569.018 E(ELEC)=-22362.707 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=23.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-17714.744 grad(E)=0.491 E(BOND)=573.949 E(ANGL)=195.569 | | E(DIHE)=2228.616 E(IMPR)=53.087 E(VDW )=1569.371 E(ELEC)=-22363.427 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=23.888 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17714.745 grad(E)=0.507 E(BOND)=573.946 E(ANGL)=195.578 | | E(DIHE)=2228.615 E(IMPR)=53.096 E(VDW )=1569.382 E(ELEC)=-22363.450 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=23.886 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.007 grad(E)=0.549 E(BOND)=573.807 E(ANGL)=195.810 | | E(DIHE)=2228.491 E(IMPR)=53.249 E(VDW )=1569.720 E(ELEC)=-22364.103 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=23.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17715.039 grad(E)=0.395 E(BOND)=573.823 E(ANGL)=195.741 | | E(DIHE)=2228.521 E(IMPR)=53.148 E(VDW )=1569.635 E(ELEC)=-22363.943 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=23.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.319 grad(E)=0.289 E(BOND)=573.676 E(ANGL)=195.724 | | E(DIHE)=2228.547 E(IMPR)=53.088 E(VDW )=1569.773 E(ELEC)=-22364.134 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=23.819 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.471 grad(E)=0.405 E(BOND)=573.556 E(ANGL)=195.758 | | E(DIHE)=2228.588 E(IMPR)=53.089 E(VDW )=1569.981 E(ELEC)=-22364.409 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=23.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-17715.708 grad(E)=0.694 E(BOND)=573.442 E(ANGL)=195.813 | | E(DIHE)=2228.569 E(IMPR)=53.041 E(VDW )=1570.205 E(ELEC)=-22364.724 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=23.774 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17715.769 grad(E)=0.463 E(BOND)=573.453 E(ANGL)=195.780 | | E(DIHE)=2228.574 E(IMPR)=52.967 E(VDW )=1570.133 E(ELEC)=-22364.627 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=23.777 | | 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 | ------------------------------------------------------------------------------- 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. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.567 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.207 E(NOE)= 2.143 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.433 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.203 E(NOE)= 2.060 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.694 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.244 E(NOE)= 2.986 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 3 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 3 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.745 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.165 E(NOE)= 1.363 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.091 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.744 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.134 E(NOE)= 0.902 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.585 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.135 E(NOE)= 0.908 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.567 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.207 E(NOE)= 2.143 ========== spectrum 1 restraint 546 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.621 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.101 E(NOE)= 0.506 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.506 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.156 E(NOE)= 1.224 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.775 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.145 E(NOE)= 1.055 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.433 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.203 E(NOE)= 2.060 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.696 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.083 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 712 ========== set-i-atoms 55 LYS HN set-j-atoms 63 LEU HG R= 5.625 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.125 E(NOE)= 0.779 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.532 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.357 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.694 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.244 E(NOE)= 2.986 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 15 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 15 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.195676E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.697 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.697040 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 3 C | 4 N ) 1.273 1.329 -0.056 0.791 250.000 ( 36 N | 36 CA ) 1.401 1.458 -0.057 0.818 250.000 ( 43 C | 44 N ) 1.270 1.329 -0.059 0.863 250.000 ( 56 C | 57 N ) 1.268 1.329 -0.061 0.945 250.000 ( 96 CA | 96 CB ) 1.593 1.540 0.053 0.693 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187185E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 36 HN | 36 N | 36 CA ) 113.372 119.237 -5.865 0.524 50.000 ( 35 C | 36 N | 36 HN ) 124.533 119.249 5.284 0.425 50.000 ( 39 CB | 39 OG1 | 39 HG1 ) 104.112 109.500 -5.388 0.442 50.000 ( 48 CD | 48 NE | 48 HE ) 112.122 118.099 -5.977 0.544 50.000 ( 56 N | 56 CA | 56 C ) 105.481 111.140 -5.659 2.439 250.000 ( 57 HH11| 57 NH1 | 57 HH12) 113.921 120.002 -6.081 0.563 50.000 ( 64 N | 64 CA | 64 C ) 116.163 111.140 5.023 1.922 250.000 ( 68 N | 68 CA | 68 HA ) 102.899 108.051 -5.152 0.404 50.000 ( 75 C | 76 N | 76 HN ) 112.338 119.249 -6.911 0.727 50.000 ( 77 C | 78 N | 78 HN ) 114.213 119.249 -5.035 0.386 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.968 120.002 -5.034 0.386 50.000 ( 89 HN | 89 N | 89 CA ) 112.355 119.237 -6.882 0.721 50.000 ( 88 C | 89 N | 89 HN ) 124.857 119.249 5.608 0.479 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.010 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01038 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 14 CA | 14 C | 15 N | 15 CA ) -173.965 180.000 -6.035 1.109 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.920 180.000 -6.080 1.126 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.767 180.000 5.233 0.834 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 173.176 180.000 6.824 1.419 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -170.803 180.000 -9.197 2.577 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.846 180.000 -5.154 0.809 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 174.976 180.000 5.024 0.769 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.260 180.000 7.740 1.825 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.182 180.000 -5.818 1.031 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.377 180.000 -5.623 0.963 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.627 180.000 -7.373 1.656 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.100 180.000 -5.900 1.060 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.665 180.000 6.335 1.223 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.932 180.000 6.068 1.121 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.212 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.21193 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($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 4917 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4917 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 172239 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3502.672 grad(E)=2.544 E(BOND)=50.911 E(ANGL)=154.435 | | E(DIHE)=445.715 E(IMPR)=52.967 E(VDW )=-466.924 E(ELEC)=-3767.728 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=23.777 | | 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 | ------------------------------------------------------------------------------- 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 4917 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_6.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= 4917 current= 0 HEAP: maximum use= 2466167 current use= 822672 X-PLOR: total CPU time= 900.2700 s X-PLOR: entry time at 00:04:53 27-Dec-04 X-PLOR: exit time at 00:19:54 27-Dec-04