XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:01 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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/9a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:53 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/9a/analyzed_input/analyzed_3.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 545.116 COOR>REMARK E-NOE_restraints: 24.2784 COOR>REMARK E-CDIH_restraints: 2.0644 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.931907E-02 COOR>REMARK RMS-CDIH_restraints: 0.485091 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 11 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:57:32 created by user: COOR>ATOM 1 HA MET 1 2.682 -0.891 -1.278 1.00 0.00 COOR>ATOM 2 CB MET 1 1.100 -0.006 -2.426 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 47.711000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.103000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.760000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.610000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.809000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.350000 X-PLOR>evaluate ($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= 1692(MAXA= 36000) NBOND= 1711(MAXB= 36000) NTHETA= 3069(MAXT= 36000) NGRP= 109(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2340(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 325(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 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= 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= 1851(MAXA= 36000) NBOND= 1817(MAXB= 36000) NTHETA= 3122(MAXT= 36000) NGRP= 162(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2499(MAXA= 36000) NBOND= 2249(MAXB= 36000) NTHETA= 3338(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2043(MAXA= 36000) NBOND= 1945(MAXB= 36000) NTHETA= 3186(MAXT= 36000) NGRP= 226(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2691(MAXA= 36000) NBOND= 2377(MAXB= 36000) NTHETA= 3402(MAXT= 36000) NGRP= 442(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2199(MAXA= 36000) NBOND= 2049(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2847(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2199(MAXA= 36000) NBOND= 2049(MAXB= 36000) NTHETA= 3238(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2847(MAXA= 36000) NBOND= 2481(MAXB= 36000) NTHETA= 3454(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2205(MAXA= 36000) NBOND= 2053(MAXB= 36000) NTHETA= 3240(MAXT= 36000) NGRP= 280(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2853(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 3456(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2247(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2895(MAXA= 36000) NBOND= 2513(MAXB= 36000) NTHETA= 3470(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2979(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3498(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2979(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3498(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2430(MAXA= 36000) NBOND= 2203(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3078(MAXA= 36000) NBOND= 2635(MAXB= 36000) NTHETA= 3531(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2333(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2765(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2805(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 3440(MAXT= 36000) NGRP= 480(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3453(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 3656(MAXT= 36000) NGRP= 696(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2832(MAXA= 36000) NBOND= 2471(MAXB= 36000) NTHETA= 3449(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3480(MAXA= 36000) NBOND= 2903(MAXB= 36000) NTHETA= 3665(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2985(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3500(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2985(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3500(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3096(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3744(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3297(MAXA= 36000) NBOND= 2781(MAXB= 36000) NTHETA= 3604(MAXT= 36000) NGRP= 644(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3945(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 860(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 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= 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= 3513(MAXA= 36000) NBOND= 2925(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4161(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3717(MAXA= 36000) NBOND= 3061(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 784(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4365(MAXA= 36000) NBOND= 3493(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 1000(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3795(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 810(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4443(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1026(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3795(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 810(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4443(MAXA= 36000) NBOND= 3545(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 1026(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3981(MAXA= 36000) NBOND= 3237(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4629(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4071(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 902(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4239(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4887(MAXA= 36000) NBOND= 3841(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4239(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4887(MAXA= 36000) NBOND= 3841(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4299(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4947(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4154(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4497(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 1044(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5145(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 4220(MAXT= 36000) NGRP= 1260(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4536(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1057(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5184(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4536(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1057(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5184(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4536(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4017(MAXT= 36000) NGRP= 1057(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5184(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4233(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4584(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5232(MAXA= 36000) NBOND= 4071(MAXB= 36000) NTHETA= 4249(MAXT= 36000) NGRP= 1289(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5247(MAXA= 36000) NBOND= 4081(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4731(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5379(MAXA= 36000) NBOND= 4169(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4788(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5436(MAXA= 36000) NBOND= 4207(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4788(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5436(MAXA= 36000) NBOND= 4207(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4788(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 4101(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5436(MAXA= 36000) NBOND= 4207(MAXB= 36000) NTHETA= 4317(MAXT= 36000) NGRP= 1357(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(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= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(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 4791 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/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4791 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3114 atoms have been selected out of 4791 SELRPN: 3114 atoms have been selected out of 4791 SELRPN: 3114 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4791 SELRPN: 1677 atoms have been selected out of 4791 SELRPN: 1677 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9342 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 459653 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8370.695 grad(E)=22.461 E(BOND)=646.193 E(ANGL)=215.557 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=946.414 E(ELEC)=-10921.514 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8457.569 grad(E)=21.664 E(BOND)=651.428 E(ANGL)=223.388 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=938.092 E(ELEC)=-11013.130 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8561.993 grad(E)=21.452 E(BOND)=724.180 E(ANGL)=328.797 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=915.616 E(ELEC)=-11273.240 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8701.227 grad(E)=20.928 E(BOND)=827.727 E(ANGL)=264.460 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=897.286 E(ELEC)=-11433.354 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8763.728 grad(E)=21.071 E(BOND)=1026.970 E(ANGL)=223.467 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=876.673 E(ELEC)=-11633.492 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8956.964 grad(E)=20.895 E(BOND)=1062.223 E(ANGL)=225.291 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=877.976 E(ELEC)=-11865.107 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9081.605 grad(E)=21.704 E(BOND)=1316.620 E(ANGL)=241.462 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=892.139 E(ELEC)=-12274.480 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9407.489 grad(E)=22.992 E(BOND)=1186.976 E(ANGL)=290.561 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=923.495 E(ELEC)=-12551.174 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9407.553 grad(E)=23.059 E(BOND)=1186.763 E(ANGL)=293.721 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=924.301 E(ELEC)=-12554.992 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9739.275 grad(E)=22.103 E(BOND)=1166.950 E(ANGL)=292.005 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=960.158 E(ELEC)=-12901.042 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9741.707 grad(E)=21.880 E(BOND)=1159.609 E(ANGL)=275.801 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=955.544 E(ELEC)=-12875.315 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9862.578 grad(E)=21.270 E(BOND)=964.115 E(ANGL)=256.820 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=943.576 E(ELEC)=-12769.743 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9870.079 grad(E)=20.916 E(BOND)=992.175 E(ANGL)=239.913 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=945.593 E(ELEC)=-12790.414 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9923.934 grad(E)=20.715 E(BOND)=921.194 E(ANGL)=226.662 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=942.136 E(ELEC)=-12756.581 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9943.279 grad(E)=20.892 E(BOND)=866.741 E(ANGL)=229.228 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=938.926 E(ELEC)=-12720.828 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9988.768 grad(E)=21.132 E(BOND)=811.027 E(ANGL)=308.802 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=924.455 E(ELEC)=-12775.706 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-9994.881 grad(E)=20.842 E(BOND)=822.004 E(ANGL)=274.327 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=927.803 E(ELEC)=-12761.669 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10068.135 grad(E)=20.778 E(BOND)=788.906 E(ANGL)=272.664 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=922.278 E(ELEC)=-12794.637 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-10157.374 grad(E)=21.298 E(BOND)=791.465 E(ANGL)=279.342 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=917.548 E(ELEC)=-12888.382 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | 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 459951 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10330.086 grad(E)=21.571 E(BOND)=918.005 E(ANGL)=258.681 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=902.560 E(ELEC)=-13151.987 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10330.703 grad(E)=21.665 E(BOND)=930.841 E(ANGL)=262.080 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=902.550 E(ELEC)=-13168.828 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10411.746 grad(E)=21.355 E(BOND)=1170.416 E(ANGL)=259.280 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=883.881 E(ELEC)=-13467.975 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10444.191 grad(E)=20.754 E(BOND)=1059.912 E(ANGL)=228.932 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=888.197 E(ELEC)=-13363.887 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10479.132 grad(E)=20.652 E(BOND)=1016.221 E(ANGL)=229.221 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=885.705 E(ELEC)=-13352.933 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10499.948 grad(E)=20.788 E(BOND)=974.529 E(ANGL)=236.635 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=882.196 E(ELEC)=-13335.961 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10545.481 grad(E)=21.112 E(BOND)=904.164 E(ANGL)=262.597 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=892.133 E(ELEC)=-13347.030 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10547.403 grad(E)=20.928 E(BOND)=913.564 E(ANGL)=251.297 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=890.195 E(ELEC)=-13345.113 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10617.951 grad(E)=20.843 E(BOND)=877.367 E(ANGL)=256.912 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=911.252 E(ELEC)=-13406.136 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10638.762 grad(E)=21.102 E(BOND)=871.667 E(ANGL)=276.928 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=938.521 E(ELEC)=-13468.532 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10666.929 grad(E)=21.576 E(BOND)=864.650 E(ANGL)=270.671 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=961.987 E(ELEC)=-13506.892 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10692.179 grad(E)=20.775 E(BOND)=862.476 E(ANGL)=241.989 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=951.390 E(ELEC)=-13490.687 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10736.412 grad(E)=20.659 E(BOND)=879.115 E(ANGL)=236.605 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=959.957 E(ELEC)=-13554.743 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-10786.165 grad(E)=20.991 E(BOND)=986.912 E(ANGL)=249.296 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=994.371 E(ELEC)=-13759.397 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-10789.013 grad(E)=20.821 E(BOND)=960.337 E(ANGL)=242.084 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=987.123 E(ELEC)=-13721.211 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | 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 460281 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-10830.424 grad(E)=21.349 E(BOND)=1099.281 E(ANGL)=272.060 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=1042.982 E(ELEC)=-13987.400 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0004 ----------------------- | Etotal =-10845.782 grad(E)=20.863 E(BOND)=1037.633 E(ANGL)=246.931 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=1020.563 E(ELEC)=-13893.561 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-10925.239 grad(E)=20.700 E(BOND)=983.902 E(ANGL)=231.494 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=1054.770 E(ELEC)=-13938.058 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-10938.988 grad(E)=20.918 E(BOND)=967.714 E(ANGL)=236.714 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=1080.499 E(ELEC)=-13966.568 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0010 ----------------------- | Etotal =-10684.710 grad(E)=24.464 E(BOND)=1147.151 E(ANGL)=477.629 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=1214.400 E(ELEC)=-14266.544 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-10965.542 grad(E)=20.810 E(BOND)=983.124 E(ANGL)=243.186 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=1109.091 E(ELEC)=-14043.597 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | 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 | ------------------------------------------------------------------------------- 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 4791 X-PLOR> vector do (refx=x) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14373 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 460494 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 =-10965.542 grad(E)=20.810 E(BOND)=983.124 E(ANGL)=243.186 | | E(DIHE)=715.042 E(IMPR)=1.269 E(VDW )=1109.091 E(ELEC)=-14043.597 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=24.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10966.718 grad(E)=20.473 E(BOND)=964.906 E(ANGL)=242.002 | | E(DIHE)=715.013 E(IMPR)=20.741 E(VDW )=1107.687 E(ELEC)=-14043.364 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=24.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11136.839 grad(E)=17.471 E(BOND)=815.191 E(ANGL)=232.156 | | E(DIHE)=714.757 E(IMPR)=21.138 E(VDW )=1095.261 E(ELEC)=-14041.271 | | E(HARM)=0.046 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=23.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11564.612 grad(E)=8.484 E(BOND)=450.324 E(ANGL)=203.388 | | E(DIHE)=713.327 E(IMPR)=41.121 E(VDW )=1031.229 E(ELEC)=-14029.482 | | E(HARM)=1.716 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=22.284 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11722.178 grad(E)=5.428 E(BOND)=357.168 E(ANGL)=199.659 | | E(DIHE)=712.516 E(IMPR)=31.936 E(VDW )=985.499 E(ELEC)=-14032.700 | | E(HARM)=2.223 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=20.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11772.241 grad(E)=6.838 E(BOND)=353.694 E(ANGL)=205.219 | | E(DIHE)=711.739 E(IMPR)=24.556 E(VDW )=945.344 E(ELEC)=-14035.789 | | E(HARM)=3.324 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=18.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11882.670 grad(E)=5.546 E(BOND)=308.405 E(ANGL)=174.222 | | E(DIHE)=710.118 E(IMPR)=98.262 E(VDW )=866.755 E(ELEC)=-14062.446 | | E(HARM)=6.219 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=14.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0036 ----------------------- | Etotal =-4652.062 grad(E)=72.924 E(BOND)=6158.537 E(ANGL)=1634.502 | | E(DIHE)=697.033 E(IMPR)=282.216 E(VDW )=641.816 E(ELEC)=-14295.250 | | E(HARM)=143.964 E(CDIH)=82.127 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-11864.512 grad(E)=7.095 E(BOND)=324.485 E(ANGL)=173.529 | | E(DIHE)=709.472 E(IMPR)=139.265 E(VDW )=839.177 E(ELEC)=-14073.229 | | E(HARM)=8.109 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=12.978 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11855.827 grad(E)=6.022 E(BOND)=309.888 E(ANGL)=173.563 | | E(DIHE)=709.997 E(IMPR)=131.662 E(VDW )=861.422 E(ELEC)=-14064.465 | | E(HARM)=6.541 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=14.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11882.925 grad(E)=5.553 E(BOND)=308.456 E(ANGL)=174.187 | | E(DIHE)=710.113 E(IMPR)=98.322 E(VDW )=866.516 E(ELEC)=-14062.536 | | E(HARM)=6.233 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=14.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11853.777 grad(E)=5.945 E(BOND)=309.092 E(ANGL)=173.848 | | E(DIHE)=710.055 E(IMPR)=130.711 E(VDW )=863.959 E(ELEC)=-14063.501 | | E(HARM)=6.386 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=14.315 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11882.983 grad(E)=5.554 E(BOND)=308.468 E(ANGL)=174.180 | | E(DIHE)=710.112 E(IMPR)=98.336 E(VDW )=866.461 E(ELEC)=-14062.557 | | E(HARM)=6.237 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=14.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.285 grad(E)=5.591 E(BOND)=308.761 E(ANGL)=174.007 | | E(DIHE)=710.083 E(IMPR)=98.647 E(VDW )=865.207 E(ELEC)=-14063.029 | | E(HARM)=6.311 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=14.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11853.244 grad(E)=5.928 E(BOND)=308.922 E(ANGL)=173.926 | | E(DIHE)=710.069 E(IMPR)=130.474 E(VDW )=864.583 E(ELEC)=-14063.265 | | E(HARM)=6.348 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=14.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.288 grad(E)=5.591 E(BOND)=308.762 E(ANGL)=174.007 | | E(DIHE)=710.083 E(IMPR)=98.648 E(VDW )=865.204 E(ELEC)=-14063.030 | | E(HARM)=6.311 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=14.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.603 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.966 | | E(DIHE)=710.076 E(IMPR)=98.725 E(VDW )=864.893 E(ELEC)=-14063.148 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11853.109 grad(E)=5.924 E(BOND)=308.881 E(ANGL)=173.946 | | E(DIHE)=710.073 E(IMPR)=130.415 E(VDW )=864.738 E(ELEC)=-14063.206 | | E(HARM)=6.339 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=14.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.604 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.966 | | E(DIHE)=710.076 E(IMPR)=98.725 E(VDW )=864.893 E(ELEC)=-14063.148 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11853.041 grad(E)=5.922 E(BOND)=308.861 E(ANGL)=173.956 | | E(DIHE)=710.074 E(IMPR)=130.385 E(VDW )=864.816 E(ELEC)=-14063.177 | | E(HARM)=6.334 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.604 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.966 | | E(DIHE)=710.076 E(IMPR)=98.725 E(VDW )=864.893 E(ELEC)=-14063.148 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11853.007 grad(E)=5.921 E(BOND)=308.851 E(ANGL)=173.961 | | E(DIHE)=710.075 E(IMPR)=130.370 E(VDW )=864.854 E(ELEC)=-14063.162 | | E(HARM)=6.332 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.604 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.966 | | E(DIHE)=710.076 E(IMPR)=98.725 E(VDW )=864.893 E(ELEC)=-14063.148 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11852.990 grad(E)=5.920 E(BOND)=308.846 E(ANGL)=173.963 | | E(DIHE)=710.076 E(IMPR)=130.363 E(VDW )=864.874 E(ELEC)=-14063.155 | | E(HARM)=6.331 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.604 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.966 | | E(DIHE)=710.076 E(IMPR)=98.725 E(VDW )=864.893 E(ELEC)=-14063.148 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11852.982 grad(E)=5.920 E(BOND)=308.843 E(ANGL)=173.964 | | E(DIHE)=710.076 E(IMPR)=130.359 E(VDW )=864.883 E(ELEC)=-14063.151 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.604 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.966 | | E(DIHE)=710.076 E(IMPR)=98.725 E(VDW )=864.893 E(ELEC)=-14063.148 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11852.978 grad(E)=5.920 E(BOND)=308.842 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.357 E(VDW )=864.888 E(ELEC)=-14063.150 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.604 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.966 | | E(DIHE)=710.076 E(IMPR)=98.725 E(VDW )=864.893 E(ELEC)=-14063.148 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.604 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.966 | | E(DIHE)=710.076 E(IMPR)=98.725 E(VDW )=864.893 E(ELEC)=-14063.148 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.606 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.891 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11852.977 grad(E)=5.920 E(BOND)=308.842 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.357 E(VDW )=864.889 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.606 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.891 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.606 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.891 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11852.976 grad(E)=5.920 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.357 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.606 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.891 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.606 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.891 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.606 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.607 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11884.607 grad(E)=5.601 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=6.330 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14373 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.936 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11868.992 grad(E)=5.681 E(BOND)=304.339 E(ANGL)=173.037 | | E(DIHE)=710.020 E(IMPR)=128.647 E(VDW )=863.329 E(ELEC)=-14064.002 | | E(HARM)=0.001 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=14.295 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11860.084 grad(E)=5.915 E(BOND)=308.474 E(ANGL)=173.891 | | E(DIHE)=710.072 E(IMPR)=130.220 E(VDW )=864.767 E(ELEC)=-14063.216 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=14.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.311 grad(E)=5.936 E(BOND)=308.839 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.889 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.936 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.308 grad(E)=5.936 E(BOND)=308.840 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.936 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.308 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11859.307 grad(E)=5.936 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=130.356 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27489 -6.57897 -18.32507 velocity [A/ps] : 0.00769 -0.01047 -0.01220 ang. mom. [amu A/ps] : -6649.75573 1402.79392 -64461.50589 kin. ener. [Kcal/mol] : 0.09098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27489 -6.57897 -18.32507 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)=-10503.024 E(kin)=1387.914 temperature=97.186 | | Etotal =-11890.938 grad(E)=5.620 E(BOND)=308.841 E(ANGL)=173.965 | | E(DIHE)=710.076 E(IMPR)=98.726 E(VDW )=864.890 E(ELEC)=-14063.149 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=14.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10125.918 E(kin)=1397.323 temperature=97.845 | | Etotal =-11523.242 grad(E)=13.671 E(BOND)=610.360 E(ANGL)=465.798 | | E(DIHE)=696.738 E(IMPR)=90.059 E(VDW )=633.719 E(ELEC)=-14649.899 | | E(HARM)=617.390 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=9.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10128.188 E(kin)=1377.250 temperature=96.440 | | Etotal =-11505.438 grad(E)=12.590 E(BOND)=524.077 E(ANGL)=375.652 | | E(DIHE)=699.351 E(IMPR)=96.121 E(VDW )=633.852 E(ELEC)=-14374.127 | | E(HARM)=529.585 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.516 E(kin)=125.069 temperature=8.758 | | Etotal =103.180 grad(E)=1.784 E(BOND)=56.483 E(ANGL)=60.271 | | E(DIHE)=4.097 E(IMPR)=10.769 E(VDW )=92.874 E(ELEC)=185.094 | | E(HARM)=248.931 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=2.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10395.007 E(kin)=1474.036 temperature=103.217 | | Etotal =-11869.042 grad(E)=12.995 E(BOND)=507.158 E(ANGL)=461.826 | | E(DIHE)=693.864 E(IMPR)=112.186 E(VDW )=674.906 E(ELEC)=-14985.618 | | E(HARM)=653.282 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=8.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10253.526 E(kin)=1474.992 temperature=103.284 | | Etotal =-11728.518 grad(E)=12.416 E(BOND)=531.661 E(ANGL)=456.053 | | E(DIHE)=695.197 E(IMPR)=112.064 E(VDW )=665.576 E(ELEC)=-14869.009 | | E(HARM)=666.363 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=9.831 | | 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)=71.538 E(kin)=66.164 temperature=4.633 | | Etotal =98.758 grad(E)=1.185 E(BOND)=48.689 E(ANGL)=36.003 | | E(DIHE)=1.545 E(IMPR)=7.349 E(VDW )=21.671 E(ELEC)=93.002 | | E(HARM)=21.960 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=0.571 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10190.857 E(kin)=1426.121 temperature=99.862 | | Etotal =-11616.978 grad(E)=12.503 E(BOND)=527.869 E(ANGL)=415.852 | | E(DIHE)=697.274 E(IMPR)=104.092 E(VDW )=649.714 E(ELEC)=-14621.568 | | E(HARM)=597.974 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=8.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.325 E(kin)=111.348 temperature=7.797 | | Etotal =150.469 grad(E)=1.517 E(BOND)=52.866 E(ANGL)=63.879 | | E(DIHE)=3.728 E(IMPR)=12.188 E(VDW )=69.276 E(ELEC)=287.544 | | E(HARM)=189.477 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=2.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10418.829 E(kin)=1470.969 temperature=103.002 | | Etotal =-11889.798 grad(E)=11.373 E(BOND)=496.573 E(ANGL)=376.084 | | E(DIHE)=699.820 E(IMPR)=105.790 E(VDW )=631.939 E(ELEC)=-14805.904 | | E(HARM)=593.948 E(CDIH)=3.593 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10441.744 E(kin)=1431.488 temperature=100.238 | | Etotal =-11873.232 grad(E)=12.000 E(BOND)=514.105 E(ANGL)=408.762 | | E(DIHE)=698.443 E(IMPR)=115.706 E(VDW )=652.450 E(ELEC)=-14865.839 | | E(HARM)=592.851 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.211 E(kin)=57.253 temperature=4.009 | | Etotal =55.391 grad(E)=1.019 E(BOND)=44.742 E(ANGL)=28.527 | | E(DIHE)=3.069 E(IMPR)=6.222 E(VDW )=9.889 E(ELEC)=53.087 | | E(HARM)=22.951 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=1.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10274.486 E(kin)=1427.910 temperature=99.987 | | Etotal =-11702.396 grad(E)=12.335 E(BOND)=523.281 E(ANGL)=413.489 | | E(DIHE)=697.664 E(IMPR)=107.964 E(VDW )=650.626 E(ELEC)=-14702.991 | | E(HARM)=596.266 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=8.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.553 E(kin)=96.771 temperature=6.776 | | Etotal =175.240 grad(E)=1.392 E(BOND)=50.721 E(ANGL)=54.798 | | E(DIHE)=3.565 E(IMPR)=11.912 E(VDW )=56.866 E(ELEC)=263.287 | | E(HARM)=155.292 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=2.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10479.880 E(kin)=1397.966 temperature=97.890 | | Etotal =-11877.846 grad(E)=12.305 E(BOND)=519.203 E(ANGL)=405.676 | | E(DIHE)=701.265 E(IMPR)=104.711 E(VDW )=610.899 E(ELEC)=-14818.755 | | E(HARM)=586.610 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=9.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10447.111 E(kin)=1437.612 temperature=100.666 | | Etotal =-11884.724 grad(E)=12.044 E(BOND)=506.856 E(ANGL)=399.085 | | E(DIHE)=699.741 E(IMPR)=102.145 E(VDW )=641.487 E(ELEC)=-14825.018 | | E(HARM)=578.655 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=9.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.307 E(kin)=38.426 temperature=2.691 | | Etotal =38.980 grad(E)=0.615 E(BOND)=32.852 E(ANGL)=16.227 | | E(DIHE)=3.017 E(IMPR)=2.238 E(VDW )=17.843 E(ELEC)=18.664 | | E(HARM)=12.114 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=2.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10317.642 E(kin)=1430.336 temperature=100.157 | | Etotal =-11747.978 grad(E)=12.262 E(BOND)=519.175 E(ANGL)=409.888 | | E(DIHE)=698.183 E(IMPR)=106.509 E(VDW )=648.341 E(ELEC)=-14733.498 | | E(HARM)=591.863 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=8.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.717 E(kin)=86.083 temperature=6.028 | | Etotal =172.177 grad(E)=1.250 E(BOND)=47.433 E(ANGL)=48.547 | | E(DIHE)=3.552 E(IMPR)=10.678 E(VDW )=50.205 E(ELEC)=234.242 | | E(HARM)=134.839 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.377 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27351 -6.57512 -18.32551 velocity [A/ps] : -0.00535 0.02408 0.00369 ang. mom. [amu A/ps] : 28551.09412 -61649.59100 46305.32812 kin. ener. [Kcal/mol] : 0.17815 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27351 -6.57512 -18.32551 velocity [A/ps] : 0.03416 0.00688 0.01731 ang. mom. [amu A/ps] : 38113.21863 -45946.87786 -92161.95437 kin. ener. [Kcal/mol] : 0.43332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27351 -6.57512 -18.32551 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)=-9602.758 E(kin)=2861.697 temperature=200.386 | | Etotal =-12464.456 grad(E)=12.159 E(BOND)=519.203 E(ANGL)=405.676 | | E(DIHE)=701.265 E(IMPR)=104.711 E(VDW )=610.899 E(ELEC)=-14818.755 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=9.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7800.894 E(kin)=2695.094 temperature=188.720 | | Etotal =-10495.988 grad(E)=23.003 E(BOND)=1155.957 E(ANGL)=806.564 | | E(DIHE)=690.620 E(IMPR)=133.582 E(VDW )=564.952 E(ELEC)=-14851.846 | | E(HARM)=990.086 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=10.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8489.445 E(kin)=2564.786 temperature=179.595 | | Etotal =-11054.231 grad(E)=20.649 E(BOND)=953.132 E(ANGL)=699.832 | | E(DIHE)=694.326 E(IMPR)=120.115 E(VDW )=611.401 E(ELEC)=-14923.450 | | E(HARM)=774.512 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=11.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=571.569 E(kin)=186.849 temperature=13.084 | | Etotal =470.488 grad(E)=2.148 E(BOND)=108.177 E(ANGL)=99.362 | | E(DIHE)=2.683 E(IMPR)=9.636 E(VDW )=34.663 E(ELEC)=68.396 | | E(HARM)=355.875 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=1.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7857.814 E(kin)=2828.222 temperature=198.042 | | Etotal =-10686.036 grad(E)=23.193 E(BOND)=1014.515 E(ANGL)=865.641 | | E(DIHE)=696.248 E(IMPR)=133.344 E(VDW )=640.033 E(ELEC)=-14961.888 | | E(HARM)=910.107 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=11.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7815.919 E(kin)=2870.594 temperature=201.009 | | Etotal =-10686.513 grad(E)=22.020 E(BOND)=1032.959 E(ANGL)=797.824 | | E(DIHE)=694.698 E(IMPR)=134.908 E(VDW )=594.569 E(ELEC)=-14878.498 | | E(HARM)=921.781 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=10.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.003 E(kin)=114.228 temperature=7.999 | | Etotal =113.141 grad(E)=1.313 E(BOND)=78.821 E(ANGL)=67.968 | | E(DIHE)=1.930 E(IMPR)=2.338 E(VDW )=19.688 E(ELEC)=58.498 | | E(HARM)=22.685 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=0.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8152.682 E(kin)=2717.690 temperature=190.302 | | Etotal =-10870.372 grad(E)=21.334 E(BOND)=993.045 E(ANGL)=748.828 | | E(DIHE)=694.512 E(IMPR)=127.512 E(VDW )=602.985 E(ELEC)=-14900.974 | | E(HARM)=848.147 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=10.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=526.372 E(kin)=217.623 temperature=15.239 | | Etotal =388.438 grad(E)=1.908 E(BOND)=102.716 E(ANGL)=98.219 | | E(DIHE)=2.344 E(IMPR)=10.192 E(VDW )=29.418 E(ELEC)=67.492 | | E(HARM)=262.684 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=1.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7853.806 E(kin)=2889.439 temperature=202.328 | | Etotal =-10743.245 grad(E)=21.416 E(BOND)=999.973 E(ANGL)=740.493 | | E(DIHE)=710.373 E(IMPR)=114.494 E(VDW )=599.247 E(ELEC)=-14776.208 | | E(HARM)=846.492 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=15.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7884.874 E(kin)=2856.204 temperature=200.001 | | Etotal =-10741.078 grad(E)=21.820 E(BOND)=1020.030 E(ANGL)=776.343 | | E(DIHE)=701.655 E(IMPR)=123.360 E(VDW )=603.392 E(ELEC)=-14837.120 | | E(HARM)=855.132 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=10.924 | | 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)=23.041 E(kin)=100.930 temperature=7.067 | | Etotal =100.164 grad(E)=1.182 E(BOND)=69.981 E(ANGL)=54.573 | | E(DIHE)=7.424 E(IMPR)=5.021 E(VDW )=16.980 E(ELEC)=48.568 | | E(HARM)=21.618 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8063.413 E(kin)=2763.861 temperature=193.535 | | Etotal =-10827.274 grad(E)=21.496 E(BOND)=1002.040 E(ANGL)=758.000 | | E(DIHE)=696.893 E(IMPR)=126.128 E(VDW )=603.121 E(ELEC)=-14879.689 | | E(HARM)=850.475 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=10.868 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=448.137 E(kin)=198.072 temperature=13.870 | | Etotal =328.098 grad(E)=1.716 E(BOND)=93.957 E(ANGL)=87.133 | | E(DIHE)=5.777 E(IMPR)=9.027 E(VDW )=25.944 E(ELEC)=68.769 | | E(HARM)=214.868 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=1.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7924.594 E(kin)=2861.677 temperature=200.384 | | Etotal =-10786.271 grad(E)=21.430 E(BOND)=1017.695 E(ANGL)=688.544 | | E(DIHE)=704.851 E(IMPR)=114.347 E(VDW )=656.619 E(ELEC)=-14788.418 | | E(HARM)=804.312 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=10.362 | | 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)=-7866.305 E(kin)=2868.882 temperature=200.889 | | Etotal =-10735.187 grad(E)=21.862 E(BOND)=1016.983 E(ANGL)=744.651 | | E(DIHE)=705.774 E(IMPR)=115.903 E(VDW )=618.321 E(ELEC)=-14822.620 | | E(HARM)=869.407 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=11.368 | | 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)=19.345 E(kin)=71.484 temperature=5.006 | | Etotal =74.682 grad(E)=0.846 E(BOND)=56.766 E(ANGL)=43.654 | | E(DIHE)=1.663 E(IMPR)=3.944 E(VDW )=18.269 E(ELEC)=37.387 | | E(HARM)=34.018 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=1.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8014.136 E(kin)=2790.117 temperature=195.373 | | Etotal =-10804.253 grad(E)=21.588 E(BOND)=1005.776 E(ANGL)=754.662 | | E(DIHE)=699.113 E(IMPR)=123.571 E(VDW )=606.921 E(ELEC)=-14865.422 | | E(HARM)=855.208 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=10.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=397.490 E(kin)=181.025 temperature=12.676 | | Etotal =289.345 grad(E)=1.553 E(BOND)=86.420 E(ANGL)=78.765 | | E(DIHE)=6.365 E(IMPR)=9.198 E(VDW )=25.131 E(ELEC)=67.134 | | E(HARM)=187.037 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=1.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27691 -6.57797 -18.32607 velocity [A/ps] : 0.01279 0.01222 -0.01284 ang. mom. [amu A/ps] : 91448.88785 50207.07687 65254.06879 kin. ener. [Kcal/mol] : 0.13676 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27691 -6.57797 -18.32607 velocity [A/ps] : -0.00919 0.00635 -0.02618 ang. mom. [amu A/ps] : -93706.88135 90954.67833-104079.10046 kin. ener. [Kcal/mol] : 0.23198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27691 -6.57797 -18.32607 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)=-7248.479 E(kin)=4342.104 temperature=304.049 | | Etotal =-11590.583 grad(E)=21.051 E(BOND)=1017.695 E(ANGL)=688.544 | | E(DIHE)=704.851 E(IMPR)=114.347 E(VDW )=656.619 E(ELEC)=-14788.418 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=10.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5022.444 E(kin)=4100.433 temperature=287.126 | | Etotal =-9122.877 grad(E)=29.667 E(BOND)=1659.111 E(ANGL)=1195.698 | | E(DIHE)=702.490 E(IMPR)=134.705 E(VDW )=576.459 E(ELEC)=-14729.792 | | E(HARM)=1309.363 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=20.314 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5934.050 E(kin)=3920.744 temperature=274.544 | | Etotal =-9854.794 grad(E)=27.253 E(BOND)=1437.995 E(ANGL)=1036.480 | | E(DIHE)=700.966 E(IMPR)=125.667 E(VDW )=667.244 E(ELEC)=-14864.096 | | E(HARM)=1022.990 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=12.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=727.991 E(kin)=206.107 temperature=14.432 | | Etotal =629.927 grad(E)=1.959 E(BOND)=123.301 E(ANGL)=120.217 | | E(DIHE)=3.685 E(IMPR)=4.892 E(VDW )=63.249 E(ELEC)=89.043 | | E(HARM)=461.643 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=2.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5087.349 E(kin)=4219.193 temperature=295.442 | | Etotal =-9306.543 grad(E)=30.023 E(BOND)=1572.288 E(ANGL)=1279.417 | | E(DIHE)=697.259 E(IMPR)=151.384 E(VDW )=691.132 E(ELEC)=-14932.158 | | E(HARM)=1214.121 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=14.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5037.510 E(kin)=4299.491 temperature=301.065 | | Etotal =-9337.001 grad(E)=28.840 E(BOND)=1560.613 E(ANGL)=1163.193 | | E(DIHE)=699.844 E(IMPR)=145.986 E(VDW )=608.567 E(ELEC)=-14722.229 | | E(HARM)=1186.135 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=14.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.406 E(kin)=107.830 temperature=7.551 | | Etotal =109.760 grad(E)=1.115 E(BOND)=70.584 E(ANGL)=79.614 | | E(DIHE)=2.901 E(IMPR)=7.229 E(VDW )=33.239 E(ELEC)=96.910 | | E(HARM)=32.301 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=3.830 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5485.780 E(kin)=4110.118 temperature=287.804 | | Etotal =-9595.898 grad(E)=28.046 E(BOND)=1499.304 E(ANGL)=1099.836 | | E(DIHE)=700.405 E(IMPR)=135.827 E(VDW )=637.905 E(ELEC)=-14793.162 | | E(HARM)=1104.562 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=682.847 E(kin)=250.830 temperature=17.564 | | Etotal =521.013 grad(E)=1.780 E(BOND)=117.692 E(ANGL)=120.039 | | E(DIHE)=3.363 E(IMPR)=11.888 E(VDW )=58.424 E(ELEC)=117.012 | | E(HARM)=337.243 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=3.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5099.069 E(kin)=4282.955 temperature=299.907 | | Etotal =-9382.024 grad(E)=28.418 E(BOND)=1546.498 E(ANGL)=1130.744 | | E(DIHE)=702.672 E(IMPR)=154.888 E(VDW )=616.800 E(ELEC)=-14697.710 | | E(HARM)=1145.202 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=13.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5108.931 E(kin)=4285.593 temperature=300.092 | | Etotal =-9394.524 grad(E)=28.641 E(BOND)=1541.959 E(ANGL)=1134.716 | | E(DIHE)=698.397 E(IMPR)=147.858 E(VDW )=645.109 E(ELEC)=-14742.294 | | E(HARM)=1159.231 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=14.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.469 E(kin)=91.359 temperature=6.397 | | Etotal =93.571 grad(E)=1.007 E(BOND)=56.308 E(ANGL)=63.238 | | E(DIHE)=2.762 E(IMPR)=6.219 E(VDW )=25.525 E(ELEC)=72.766 | | E(HARM)=42.922 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=2.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5360.164 E(kin)=4168.609 temperature=291.900 | | Etotal =-9528.773 grad(E)=28.245 E(BOND)=1513.522 E(ANGL)=1111.463 | | E(DIHE)=699.736 E(IMPR)=139.837 E(VDW )=640.307 E(ELEC)=-14776.206 | | E(HARM)=1122.785 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=13.860 | | 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 150 steps ----------------------- | E(kin)+E(total)=585.330 E(kin)=227.087 temperature=15.901 | | Etotal =439.204 grad(E)=1.590 E(BOND)=103.419 E(ANGL)=105.875 | | E(DIHE)=3.314 E(IMPR)=11.801 E(VDW )=50.043 E(ELEC)=107.088 | | E(HARM)=277.669 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=2.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5125.926 E(kin)=4413.995 temperature=309.083 | | Etotal =-9539.920 grad(E)=27.707 E(BOND)=1464.330 E(ANGL)=1080.868 | | E(DIHE)=704.084 E(IMPR)=128.830 E(VDW )=635.662 E(ELEC)=-14645.552 | | E(HARM)=1070.915 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=15.016 | | 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)=-5090.270 E(kin)=4293.425 temperature=300.640 | | Etotal =-9383.695 grad(E)=28.589 E(BOND)=1539.681 E(ANGL)=1145.494 | | E(DIHE)=704.633 E(IMPR)=141.143 E(VDW )=642.672 E(ELEC)=-14738.660 | | E(HARM)=1161.132 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=14.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.773 E(kin)=74.887 temperature=5.244 | | Etotal =77.798 grad(E)=0.814 E(BOND)=66.605 E(ANGL)=48.309 | | E(DIHE)=1.453 E(IMPR)=6.240 E(VDW )=14.568 E(ELEC)=60.463 | | E(HARM)=44.009 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=1.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5292.690 E(kin)=4199.813 temperature=294.085 | | Etotal =-9492.504 grad(E)=28.331 E(BOND)=1520.062 E(ANGL)=1119.971 | | E(DIHE)=700.960 E(IMPR)=140.163 E(VDW )=640.898 E(ELEC)=-14766.820 | | E(HARM)=1132.372 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=14.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=520.248 E(kin)=207.363 temperature=14.520 | | Etotal =387.472 grad(E)=1.444 E(BOND)=96.223 E(ANGL)=95.957 | | E(DIHE)=3.641 E(IMPR)=10.701 E(VDW )=43.958 E(ELEC)=98.889 | | E(HARM)=242.043 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=2.619 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27320 -6.57745 -18.32902 velocity [A/ps] : 0.04323 -0.01885 0.01058 ang. mom. [amu A/ps] : -60173.25485 24498.32917 108666.85356 kin. ener. [Kcal/mol] : 0.66885 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27320 -6.57745 -18.32902 velocity [A/ps] : 0.04553 -0.01017 0.04437 ang. mom. [amu A/ps] : 53066.10323-140338.09349 250348.60663 kin. ener. [Kcal/mol] : 1.18665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27320 -6.57745 -18.32902 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)=-4896.784 E(kin)=5714.051 temperature=400.117 | | Etotal =-10610.835 grad(E)=27.190 E(BOND)=1464.330 E(ANGL)=1080.868 | | E(DIHE)=704.084 E(IMPR)=128.830 E(VDW )=635.662 E(ELEC)=-14645.552 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=15.016 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2180.566 E(kin)=5537.920 temperature=387.784 | | Etotal =-7718.487 grad(E)=34.360 E(BOND)=2160.131 E(ANGL)=1502.580 | | E(DIHE)=706.539 E(IMPR)=153.678 E(VDW )=506.660 E(ELEC)=-14464.696 | | E(HARM)=1688.724 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3346.042 E(kin)=5266.000 temperature=368.743 | | Etotal =-8612.042 grad(E)=31.990 E(BOND)=1892.854 E(ANGL)=1353.815 | | E(DIHE)=700.873 E(IMPR)=143.426 E(VDW )=615.974 E(ELEC)=-14623.465 | | E(HARM)=1280.337 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=17.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=911.321 E(kin)=218.816 temperature=15.322 | | Etotal =814.218 grad(E)=1.617 E(BOND)=145.334 E(ANGL)=121.222 | | E(DIHE)=4.665 E(IMPR)=10.539 E(VDW )=89.548 E(ELEC)=117.229 | | E(HARM)=574.089 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2355.458 E(kin)=5716.921 temperature=400.318 | | Etotal =-8072.379 grad(E)=33.577 E(BOND)=2047.283 E(ANGL)=1522.922 | | E(DIHE)=699.973 E(IMPR)=154.817 E(VDW )=701.763 E(ELEC)=-14772.664 | | E(HARM)=1547.439 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=16.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2247.628 E(kin)=5745.089 temperature=402.290 | | Etotal =-7992.718 grad(E)=33.640 E(BOND)=2063.967 E(ANGL)=1478.202 | | E(DIHE)=704.414 E(IMPR)=160.630 E(VDW )=612.488 E(ELEC)=-14554.330 | | E(HARM)=1517.078 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=16.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.632 E(kin)=63.665 temperature=4.458 | | Etotal =86.595 grad(E)=0.512 E(BOND)=71.584 E(ANGL)=44.910 | | E(DIHE)=3.312 E(IMPR)=6.158 E(VDW )=54.636 E(ELEC)=111.686 | | E(HARM)=48.996 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=3.624 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2796.835 E(kin)=5505.545 temperature=385.517 | | Etotal =-8302.380 grad(E)=32.815 E(BOND)=1978.410 E(ANGL)=1416.008 | | E(DIHE)=702.643 E(IMPR)=152.028 E(VDW )=614.231 E(ELEC)=-14588.897 | | E(HARM)=1398.707 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=17.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=847.703 E(kin)=288.701 temperature=20.216 | | Etotal =656.593 grad(E)=1.456 E(BOND)=142.979 E(ANGL)=110.562 | | E(DIHE)=4.416 E(IMPR)=12.186 E(VDW )=74.195 E(ELEC)=119.596 | | E(HARM)=424.266 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=3.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2265.815 E(kin)=5741.015 temperature=402.005 | | Etotal =-8006.830 grad(E)=33.391 E(BOND)=1981.706 E(ANGL)=1429.943 | | E(DIHE)=703.213 E(IMPR)=149.448 E(VDW )=609.314 E(ELEC)=-14375.983 | | E(HARM)=1470.517 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=22.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2310.346 E(kin)=5698.353 temperature=399.018 | | Etotal =-8008.699 grad(E)=33.498 E(BOND)=2029.152 E(ANGL)=1471.190 | | E(DIHE)=697.590 E(IMPR)=153.785 E(VDW )=650.146 E(ELEC)=-14525.473 | | E(HARM)=1484.376 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=20.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.967 E(kin)=50.600 temperature=3.543 | | Etotal =55.529 grad(E)=0.395 E(BOND)=60.427 E(ANGL)=38.940 | | E(DIHE)=2.685 E(IMPR)=4.867 E(VDW )=34.461 E(ELEC)=106.721 | | E(HARM)=33.023 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=2.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2634.672 E(kin)=5569.814 temperature=390.017 | | Etotal =-8204.486 grad(E)=33.042 E(BOND)=1995.324 E(ANGL)=1434.402 | | E(DIHE)=700.959 E(IMPR)=152.614 E(VDW )=626.203 E(ELEC)=-14567.756 | | E(HARM)=1427.264 E(CDIH)=8.195 E(NCS )=0.000 E(NOE )=18.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=729.329 E(kin)=254.323 temperature=17.809 | | Etotal =554.621 grad(E)=1.253 E(BOND)=124.169 E(ANGL)=96.599 | | E(DIHE)=4.591 E(IMPR)=10.372 E(VDW )=65.973 E(ELEC)=119.272 | | E(HARM)=349.278 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=3.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2429.718 E(kin)=5774.340 temperature=404.339 | | Etotal =-8204.058 grad(E)=32.738 E(BOND)=1972.224 E(ANGL)=1389.284 | | E(DIHE)=712.666 E(IMPR)=156.480 E(VDW )=643.852 E(ELEC)=-14473.855 | | E(HARM)=1365.754 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=16.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2330.466 E(kin)=5739.598 temperature=401.906 | | Etotal =-8070.064 grad(E)=33.422 E(BOND)=2024.718 E(ANGL)=1431.505 | | E(DIHE)=705.641 E(IMPR)=154.901 E(VDW )=593.063 E(ELEC)=-14471.534 | | E(HARM)=1463.289 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=19.503 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.231 E(kin)=49.511 temperature=3.467 | | Etotal =74.643 grad(E)=0.429 E(BOND)=69.419 E(ANGL)=25.376 | | E(DIHE)=4.453 E(IMPR)=6.356 E(VDW )=29.607 E(ELEC)=61.772 | | E(HARM)=49.681 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=3.496 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2558.621 E(kin)=5612.260 temperature=392.989 | | Etotal =-8170.881 grad(E)=33.137 E(BOND)=2002.673 E(ANGL)=1433.678 | | E(DIHE)=702.130 E(IMPR)=153.185 E(VDW )=617.918 E(ELEC)=-14543.701 | | E(HARM)=1436.270 E(CDIH)=8.359 E(NCS )=0.000 E(NOE )=18.608 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=645.658 E(kin)=233.512 temperature=16.351 | | Etotal =485.267 grad(E)=1.118 E(BOND)=113.711 E(ANGL)=84.623 | | E(DIHE)=4.988 E(IMPR)=9.580 E(VDW )=60.741 E(ELEC)=115.582 | | E(HARM)=303.903 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=3.771 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27274 -6.57745 -18.32958 velocity [A/ps] : -0.03414 -0.01858 -0.01764 ang. mom. [amu A/ps] : 35295.77516 181215.29115-172787.67920 kin. ener. [Kcal/mol] : 0.52154 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27274 -6.57745 -18.32958 velocity [A/ps] : -0.03493 0.01086 0.01028 ang. mom. [amu A/ps] : -97892.07636 138414.87228 108140.13994 kin. ener. [Kcal/mol] : 0.41326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27274 -6.57745 -18.32958 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)=-2403.826 E(kin)=7165.986 temperature=501.786 | | Etotal =-9569.812 grad(E)=32.240 E(BOND)=1972.224 E(ANGL)=1389.284 | | E(DIHE)=712.666 E(IMPR)=156.480 E(VDW )=643.852 E(ELEC)=-14473.855 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=16.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=705.427 E(kin)=6908.219 temperature=483.737 | | Etotal =-6202.792 grad(E)=39.194 E(BOND)=2622.980 E(ANGL)=1903.463 | | E(DIHE)=709.720 E(IMPR)=191.353 E(VDW )=535.486 E(ELEC)=-14246.693 | | E(HARM)=2047.798 E(CDIH)=13.994 E(NCS )=0.000 E(NOE )=19.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-697.990 E(kin)=6628.312 temperature=464.137 | | Etotal =-7326.302 grad(E)=36.551 E(BOND)=2362.946 E(ANGL)=1713.793 | | E(DIHE)=710.074 E(IMPR)=168.558 E(VDW )=628.513 E(ELEC)=-14426.215 | | E(HARM)=1483.256 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=21.554 | | 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 50 steps ----------------------- | E(kin)+E(total)=1047.061 E(kin)=234.345 temperature=16.410 | | Etotal =969.537 grad(E)=1.688 E(BOND)=162.445 E(ANGL)=130.233 | | E(DIHE)=2.495 E(IMPR)=9.057 E(VDW )=70.702 E(ELEC)=113.555 | | E(HARM)=683.527 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=3.638 | | 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 462297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=672.577 E(kin)=7070.892 temperature=495.128 | | Etotal =-6398.315 grad(E)=38.994 E(BOND)=2571.438 E(ANGL)=2001.638 | | E(DIHE)=702.574 E(IMPR)=182.193 E(VDW )=647.941 E(ELEC)=-14337.620 | | E(HARM)=1792.548 E(CDIH)=15.164 E(NCS )=0.000 E(NOE )=25.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=700.469 E(kin)=7149.814 temperature=500.654 | | Etotal =-6449.345 grad(E)=38.478 E(BOND)=2570.758 E(ANGL)=1908.360 | | E(DIHE)=703.276 E(IMPR)=191.898 E(VDW )=577.318 E(ELEC)=-14254.576 | | E(HARM)=1820.670 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=19.924 | | 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)=59.434 E(kin)=98.900 temperature=6.925 | | Etotal =110.730 grad(E)=0.647 E(BOND)=63.266 E(ANGL)=59.392 | | E(DIHE)=3.688 E(IMPR)=10.737 E(VDW )=41.987 E(ELEC)=40.361 | | E(HARM)=74.333 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=3.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=1.239 E(kin)=6889.063 temperature=482.395 | | Etotal =-6887.824 grad(E)=37.515 E(BOND)=2466.852 E(ANGL)=1811.077 | | E(DIHE)=706.675 E(IMPR)=180.228 E(VDW )=602.915 E(ELEC)=-14340.395 | | E(HARM)=1651.963 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=20.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1019.243 E(kin)=316.766 temperature=22.181 | | Etotal =817.554 grad(E)=1.601 E(BOND)=161.220 E(ANGL)=140.386 | | E(DIHE)=4.633 E(IMPR)=15.325 E(VDW )=63.530 E(ELEC)=120.941 | | E(HARM)=514.616 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=3.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=417.627 E(kin)=7053.749 temperature=493.927 | | Etotal =-6636.122 grad(E)=38.285 E(BOND)=2532.019 E(ANGL)=1846.379 | | E(DIHE)=702.609 E(IMPR)=164.398 E(VDW )=611.761 E(ELEC)=-14237.070 | | E(HARM)=1705.185 E(CDIH)=15.252 E(NCS )=0.000 E(NOE )=23.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=504.473 E(kin)=7181.888 temperature=502.900 | | Etotal =-6677.415 grad(E)=38.213 E(BOND)=2546.029 E(ANGL)=1849.415 | | E(DIHE)=701.153 E(IMPR)=162.845 E(VDW )=598.349 E(ELEC)=-14274.007 | | E(HARM)=1707.855 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=19.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.714 E(kin)=77.304 temperature=5.413 | | Etotal =98.243 grad(E)=0.347 E(BOND)=62.000 E(ANGL)=55.176 | | E(DIHE)=3.889 E(IMPR)=8.415 E(VDW )=38.199 E(ELEC)=46.691 | | E(HARM)=25.803 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=168.984 E(kin)=6986.671 temperature=489.230 | | Etotal =-6817.688 grad(E)=37.747 E(BOND)=2493.244 E(ANGL)=1823.856 | | E(DIHE)=704.834 E(IMPR)=174.434 E(VDW )=601.393 E(ELEC)=-14318.266 | | E(HARM)=1670.594 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=20.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=867.122 E(kin)=296.547 temperature=20.765 | | Etotal =677.239 grad(E)=1.363 E(BOND)=141.430 E(ANGL)=120.334 | | E(DIHE)=5.112 E(IMPR)=15.726 E(VDW )=56.407 E(ELEC)=107.039 | | E(HARM)=421.271 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=537.018 E(kin)=7226.785 temperature=506.044 | | Etotal =-6689.768 grad(E)=37.643 E(BOND)=2527.057 E(ANGL)=1817.161 | | E(DIHE)=710.211 E(IMPR)=178.176 E(VDW )=611.046 E(ELEC)=-14179.987 | | E(HARM)=1623.661 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=15.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=536.652 E(kin)=7124.025 temperature=498.848 | | Etotal =-6587.374 grad(E)=38.186 E(BOND)=2543.227 E(ANGL)=1844.520 | | E(DIHE)=704.031 E(IMPR)=177.171 E(VDW )=601.409 E(ELEC)=-14221.828 | | E(HARM)=1730.987 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=21.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.650 E(kin)=67.419 temperature=4.721 | | Etotal =63.093 grad(E)=0.391 E(BOND)=54.075 E(ANGL)=30.010 | | E(DIHE)=2.771 E(IMPR)=4.526 E(VDW )=26.532 E(ELEC)=57.499 | | E(HARM)=64.096 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=3.799 | | 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 200 steps ----------------------------- | E(kin)+E(total)=260.901 E(kin)=7021.010 temperature=491.635 | | Etotal =-6760.109 grad(E)=37.857 E(BOND)=2505.740 E(ANGL)=1829.022 | | E(DIHE)=704.633 E(IMPR)=175.118 E(VDW )=601.397 E(ELEC)=-14294.156 | | E(HARM)=1685.692 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=20.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=767.951 E(kin)=265.761 temperature=18.609 | | Etotal =595.760 grad(E)=1.211 E(BOND)=127.284 E(ANGL)=105.666 | | E(DIHE)=4.651 E(IMPR)=13.857 E(VDW )=50.619 E(ELEC)=105.657 | | E(HARM)=367.169 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.00837 0.07445 0.00122 ang. mom. [amu A/ps] : -21328.11071-269029.27918 43184.01126 kin. ener. [Kcal/mol] : 1.60713 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.06791 0.00354 -0.02215 ang. mom. [amu A/ps] : 151073.08315 -61917.71828 -9952.48862 kin. ener. [Kcal/mol] : 1.46442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 462935 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)=159.041 E(kin)=7052.048 temperature=493.808 | | Etotal =-6893.006 grad(E)=37.156 E(BOND)=2527.057 E(ANGL)=1817.161 | | E(DIHE)=2130.634 E(IMPR)=178.176 E(VDW )=611.046 E(ELEC)=-14179.987 | | E(HARM)=0.000 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=15.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=60.597 E(kin)=7179.591 temperature=502.739 | | Etotal =-7118.994 grad(E)=37.221 E(BOND)=2443.113 E(ANGL)=2082.251 | | E(DIHE)=1770.104 E(IMPR)=203.420 E(VDW )=423.503 E(ELEC)=-14083.830 | | E(HARM)=0.000 E(CDIH)=14.824 E(NCS )=0.000 E(NOE )=27.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=253.581 E(kin)=7155.950 temperature=501.084 | | Etotal =-6902.369 grad(E)=37.297 E(BOND)=2485.145 E(ANGL)=1999.748 | | E(DIHE)=1923.283 E(IMPR)=194.889 E(VDW )=639.273 E(ELEC)=-14183.339 | | E(HARM)=0.000 E(CDIH)=14.145 E(NCS )=0.000 E(NOE )=24.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.287 E(kin)=76.456 temperature=5.354 | | Etotal =123.958 grad(E)=0.274 E(BOND)=50.473 E(ANGL)=75.707 | | E(DIHE)=96.680 E(IMPR)=10.897 E(VDW )=119.527 E(ELEC)=52.475 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=3.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-307.938 E(kin)=7136.156 temperature=499.698 | | Etotal =-7444.095 grad(E)=37.362 E(BOND)=2391.461 E(ANGL)=2094.984 | | E(DIHE)=1656.549 E(IMPR)=205.255 E(VDW )=392.586 E(ELEC)=-14245.265 | | E(HARM)=0.000 E(CDIH)=16.985 E(NCS )=0.000 E(NOE )=43.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-160.302 E(kin)=7186.183 temperature=503.201 | | Etotal =-7346.485 grad(E)=36.770 E(BOND)=2404.055 E(ANGL)=2066.051 | | E(DIHE)=1687.548 E(IMPR)=219.411 E(VDW )=352.716 E(ELEC)=-14123.516 | | E(HARM)=0.000 E(CDIH)=15.480 E(NCS )=0.000 E(NOE )=31.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.464 E(kin)=55.091 temperature=3.858 | | Etotal =111.566 grad(E)=0.497 E(BOND)=41.593 E(ANGL)=50.162 | | E(DIHE)=40.725 E(IMPR)=9.555 E(VDW )=51.015 E(ELEC)=49.264 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=46.639 E(kin)=7171.066 temperature=502.142 | | Etotal =-7124.427 grad(E)=37.034 E(BOND)=2444.600 E(ANGL)=2032.899 | | E(DIHE)=1805.416 E(IMPR)=207.150 E(VDW )=495.994 E(ELEC)=-14153.427 | | E(HARM)=0.000 E(CDIH)=14.813 E(NCS )=0.000 E(NOE )=28.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=228.476 E(kin)=68.329 temperature=4.785 | | Etotal =251.428 grad(E)=0.480 E(BOND)=61.503 E(ANGL)=72.270 | | E(DIHE)=139.268 E(IMPR)=15.980 E(VDW )=170.216 E(ELEC)=59.034 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=6.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-675.955 E(kin)=7219.054 temperature=505.502 | | Etotal =-7895.010 grad(E)=36.230 E(BOND)=2286.149 E(ANGL)=2022.033 | | E(DIHE)=1644.553 E(IMPR)=222.632 E(VDW )=418.056 E(ELEC)=-14537.536 | | E(HARM)=0.000 E(CDIH)=19.141 E(NCS )=0.000 E(NOE )=29.963 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-526.414 E(kin)=7187.275 temperature=503.277 | | Etotal =-7713.689 grad(E)=36.303 E(BOND)=2362.867 E(ANGL)=2033.593 | | E(DIHE)=1647.833 E(IMPR)=217.126 E(VDW )=421.890 E(ELEC)=-14448.251 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=33.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.938 E(kin)=70.157 temperature=4.913 | | Etotal =120.938 grad(E)=0.615 E(BOND)=44.367 E(ANGL)=48.283 | | E(DIHE)=9.582 E(IMPR)=6.483 E(VDW )=29.835 E(ELEC)=73.917 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-144.379 E(kin)=7176.469 temperature=502.521 | | Etotal =-7320.848 grad(E)=36.790 E(BOND)=2417.355 E(ANGL)=2033.130 | | E(DIHE)=1752.888 E(IMPR)=210.475 E(VDW )=471.293 E(ELEC)=-14251.702 | | E(HARM)=0.000 E(CDIH)=15.830 E(NCS )=0.000 E(NOE )=29.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=334.049 E(kin)=69.366 temperature=4.857 | | Etotal =352.394 grad(E)=0.631 E(BOND)=68.282 E(ANGL)=65.262 | | E(DIHE)=135.938 E(IMPR)=14.365 E(VDW )=144.335 E(ELEC)=153.167 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=7.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-822.116 E(kin)=7238.209 temperature=506.844 | | Etotal =-8060.325 grad(E)=35.261 E(BOND)=2299.075 E(ANGL)=2040.807 | | E(DIHE)=1605.818 E(IMPR)=237.201 E(VDW )=547.004 E(ELEC)=-14828.556 | | E(HARM)=0.000 E(CDIH)=13.404 E(NCS )=0.000 E(NOE )=24.923 | | 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)=-726.476 E(kin)=7157.233 temperature=501.174 | | Etotal =-7883.709 grad(E)=36.039 E(BOND)=2337.857 E(ANGL)=2059.690 | | E(DIHE)=1627.920 E(IMPR)=223.779 E(VDW )=464.963 E(ELEC)=-14646.941 | | E(HARM)=0.000 E(CDIH)=18.586 E(NCS )=0.000 E(NOE )=30.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.666 E(kin)=68.967 temperature=4.829 | | Etotal =97.484 grad(E)=0.602 E(BOND)=47.538 E(ANGL)=58.884 | | E(DIHE)=17.068 E(IMPR)=6.154 E(VDW )=55.627 E(ELEC)=121.217 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=2.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-289.903 E(kin)=7171.660 temperature=502.184 | | Etotal =-7461.563 grad(E)=36.602 E(BOND)=2397.481 E(ANGL)=2039.770 | | E(DIHE)=1721.646 E(IMPR)=213.801 E(VDW )=469.711 E(ELEC)=-14350.512 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=30.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=384.779 E(kin)=69.765 temperature=4.885 | | Etotal =393.592 grad(E)=0.704 E(BOND)=72.435 E(ANGL)=64.757 | | E(DIHE)=129.848 E(IMPR)=14.051 E(VDW )=128.084 E(ELEC)=224.853 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=6.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-977.114 E(kin)=7183.788 temperature=503.033 | | Etotal =-8160.902 grad(E)=35.251 E(BOND)=2309.740 E(ANGL)=2021.829 | | E(DIHE)=1633.636 E(IMPR)=240.422 E(VDW )=512.774 E(ELEC)=-14912.216 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=17.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-946.309 E(kin)=7158.792 temperature=501.283 | | Etotal =-8105.102 grad(E)=35.729 E(BOND)=2302.108 E(ANGL)=2071.093 | | E(DIHE)=1627.258 E(IMPR)=224.886 E(VDW )=464.584 E(ELEC)=-14832.362 | | E(HARM)=0.000 E(CDIH)=16.286 E(NCS )=0.000 E(NOE )=21.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.355 E(kin)=69.055 temperature=4.835 | | Etotal =80.162 grad(E)=0.660 E(BOND)=43.624 E(ANGL)=54.271 | | E(DIHE)=14.514 E(IMPR)=15.662 E(VDW )=44.842 E(ELEC)=53.612 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=4.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-421.184 E(kin)=7169.087 temperature=502.004 | | Etotal =-7590.271 grad(E)=36.428 E(BOND)=2378.406 E(ANGL)=2046.035 | | E(DIHE)=1702.768 E(IMPR)=216.018 E(VDW )=468.685 E(ELEC)=-14446.882 | | E(HARM)=0.000 E(CDIH)=16.472 E(NCS )=0.000 E(NOE )=28.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=433.534 E(kin)=69.814 temperature=4.889 | | Etotal =437.584 grad(E)=0.778 E(BOND)=77.675 E(ANGL)=64.038 | | E(DIHE)=122.294 E(IMPR)=15.055 E(VDW )=116.322 E(ELEC)=279.590 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=7.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1218.861 E(kin)=7265.904 temperature=508.783 | | Etotal =-8484.766 grad(E)=34.814 E(BOND)=2267.517 E(ANGL)=1928.976 | | E(DIHE)=1593.139 E(IMPR)=213.612 E(VDW )=499.929 E(ELEC)=-15038.466 | | E(HARM)=0.000 E(CDIH)=21.655 E(NCS )=0.000 E(NOE )=28.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1063.655 E(kin)=7171.802 temperature=502.194 | | Etotal =-8235.456 grad(E)=35.598 E(BOND)=2271.764 E(ANGL)=2071.136 | | E(DIHE)=1613.222 E(IMPR)=230.635 E(VDW )=472.896 E(ELEC)=-14935.634 | | E(HARM)=0.000 E(CDIH)=14.329 E(NCS )=0.000 E(NOE )=26.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.838 E(kin)=59.946 temperature=4.198 | | Etotal =107.805 grad(E)=0.489 E(BOND)=38.029 E(ANGL)=64.829 | | E(DIHE)=15.635 E(IMPR)=7.490 E(VDW )=30.019 E(ELEC)=35.033 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-528.263 E(kin)=7169.539 temperature=502.035 | | Etotal =-7697.802 grad(E)=36.290 E(BOND)=2360.633 E(ANGL)=2050.218 | | E(DIHE)=1687.844 E(IMPR)=218.454 E(VDW )=469.387 E(ELEC)=-14528.340 | | E(HARM)=0.000 E(CDIH)=16.115 E(NCS )=0.000 E(NOE )=27.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=463.589 E(kin)=68.276 temperature=4.781 | | Etotal =468.314 grad(E)=0.800 E(BOND)=82.755 E(ANGL)=64.848 | | E(DIHE)=116.695 E(IMPR)=15.097 E(VDW )=106.903 E(ELEC)=313.886 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=6.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1369.592 E(kin)=7203.864 temperature=504.439 | | Etotal =-8573.457 grad(E)=34.693 E(BOND)=2253.815 E(ANGL)=1968.613 | | E(DIHE)=1572.849 E(IMPR)=240.105 E(VDW )=529.738 E(ELEC)=-15187.129 | | E(HARM)=0.000 E(CDIH)=12.058 E(NCS )=0.000 E(NOE )=36.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1347.081 E(kin)=7157.219 temperature=501.173 | | Etotal =-8504.299 grad(E)=35.351 E(BOND)=2250.870 E(ANGL)=2006.702 | | E(DIHE)=1588.055 E(IMPR)=230.332 E(VDW )=468.407 E(ELEC)=-15096.527 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=32.316 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.748 E(kin)=60.621 temperature=4.245 | | Etotal =69.921 grad(E)=0.495 E(BOND)=34.645 E(ANGL)=50.045 | | E(DIHE)=11.621 E(IMPR)=11.425 E(VDW )=36.292 E(ELEC)=27.849 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=6.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-645.237 E(kin)=7167.779 temperature=501.912 | | Etotal =-7813.016 grad(E)=36.156 E(BOND)=2344.952 E(ANGL)=2044.002 | | E(DIHE)=1673.588 E(IMPR)=220.151 E(VDW )=469.247 E(ELEC)=-14609.510 | | E(HARM)=0.000 E(CDIH)=16.034 E(NCS )=0.000 E(NOE )=28.520 | | 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 350 steps ----------------------- | E(kin)+E(total)=516.467 E(kin)=67.374 temperature=4.718 | | Etotal =518.006 grad(E)=0.831 E(BOND)=86.699 E(ANGL)=64.763 | | E(DIHE)=113.626 E(IMPR)=15.208 E(VDW )=99.920 E(ELEC)=352.266 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=6.886 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 499838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1437.065 E(kin)=7184.217 temperature=503.063 | | Etotal =-8621.282 grad(E)=35.120 E(BOND)=2264.629 E(ANGL)=2070.040 | | E(DIHE)=1539.189 E(IMPR)=244.740 E(VDW )=509.066 E(ELEC)=-15294.388 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=29.833 | | 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)=-1388.976 E(kin)=7149.172 temperature=500.609 | | Etotal =-8538.148 grad(E)=35.335 E(BOND)=2251.916 E(ANGL)=2056.051 | | E(DIHE)=1562.999 E(IMPR)=248.940 E(VDW )=521.704 E(ELEC)=-15222.800 | | E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=26.619 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.887 E(kin)=52.054 temperature=3.645 | | Etotal =66.213 grad(E)=0.479 E(BOND)=31.566 E(ANGL)=47.363 | | E(DIHE)=13.857 E(IMPR)=4.150 E(VDW )=18.736 E(ELEC)=32.627 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=3.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-738.204 E(kin)=7165.453 temperature=501.749 | | Etotal =-7903.657 grad(E)=36.053 E(BOND)=2333.323 E(ANGL)=2045.508 | | E(DIHE)=1659.765 E(IMPR)=223.750 E(VDW )=475.804 E(ELEC)=-14686.171 | | E(HARM)=0.000 E(CDIH)=16.083 E(NCS )=0.000 E(NOE )=28.282 | | 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 400 steps ----------------------- | E(kin)+E(total)=542.279 E(kin)=65.942 temperature=4.618 | | Etotal =541.155 grad(E)=0.841 E(BOND)=87.455 E(ANGL)=62.978 | | E(DIHE)=112.511 E(IMPR)=17.180 E(VDW )=95.293 E(ELEC)=387.107 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=6.608 | | 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 508534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1380.131 E(kin)=7116.118 temperature=498.294 | | Etotal =-8496.249 grad(E)=35.864 E(BOND)=2268.320 E(ANGL)=2057.740 | | E(DIHE)=1555.683 E(IMPR)=222.100 E(VDW )=508.314 E(ELEC)=-15163.065 | | E(HARM)=0.000 E(CDIH)=18.333 E(NCS )=0.000 E(NOE )=36.325 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1466.064 E(kin)=7133.498 temperature=499.511 | | Etotal =-8599.561 grad(E)=35.401 E(BOND)=2250.214 E(ANGL)=2081.831 | | E(DIHE)=1538.647 E(IMPR)=232.362 E(VDW )=512.401 E(ELEC)=-15262.497 | | E(HARM)=0.000 E(CDIH)=18.792 E(NCS )=0.000 E(NOE )=28.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.203 E(kin)=50.779 temperature=3.556 | | Etotal =68.361 grad(E)=0.387 E(BOND)=34.071 E(ANGL)=39.430 | | E(DIHE)=15.256 E(IMPR)=8.181 E(VDW )=22.026 E(ELEC)=65.992 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=4.429 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-819.077 E(kin)=7161.903 temperature=501.501 | | Etotal =-7980.980 grad(E)=35.981 E(BOND)=2324.088 E(ANGL)=2049.544 | | E(DIHE)=1646.307 E(IMPR)=224.707 E(VDW )=479.870 E(ELEC)=-14750.207 | | E(HARM)=0.000 E(CDIH)=16.384 E(NCS )=0.000 E(NOE )=28.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=560.249 E(kin)=65.212 temperature=4.566 | | Etotal =555.571 grad(E)=0.829 E(BOND)=87.234 E(ANGL)=61.876 | | E(DIHE)=112.814 E(IMPR)=16.647 E(VDW )=90.874 E(ELEC)=408.032 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=6.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1523.673 E(kin)=7125.866 temperature=498.977 | | Etotal =-8649.538 grad(E)=35.674 E(BOND)=2215.626 E(ANGL)=2107.123 | | E(DIHE)=1533.694 E(IMPR)=243.145 E(VDW )=454.362 E(ELEC)=-15239.173 | | E(HARM)=0.000 E(CDIH)=16.349 E(NCS )=0.000 E(NOE )=19.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1421.151 E(kin)=7159.575 temperature=501.338 | | Etotal =-8580.726 grad(E)=35.454 E(BOND)=2259.762 E(ANGL)=2044.516 | | E(DIHE)=1554.204 E(IMPR)=229.522 E(VDW )=519.695 E(ELEC)=-15237.233 | | E(HARM)=0.000 E(CDIH)=17.978 E(NCS )=0.000 E(NOE )=30.831 | | 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)=76.542 E(kin)=53.499 temperature=3.746 | | Etotal =97.481 grad(E)=0.352 E(BOND)=34.374 E(ANGL)=44.216 | | E(DIHE)=10.744 E(IMPR)=8.967 E(VDW )=62.036 E(ELEC)=44.179 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-879.285 E(kin)=7161.670 temperature=501.484 | | Etotal =-8040.955 grad(E)=35.928 E(BOND)=2317.656 E(ANGL)=2049.041 | | E(DIHE)=1637.097 E(IMPR)=225.188 E(VDW )=483.853 E(ELEC)=-14798.910 | | E(HARM)=0.000 E(CDIH)=16.543 E(NCS )=0.000 E(NOE )=28.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=561.873 E(kin)=64.141 temperature=4.491 | | Etotal =557.778 grad(E)=0.810 E(BOND)=85.670 E(ANGL)=60.362 | | E(DIHE)=110.586 E(IMPR)=16.110 E(VDW )=89.218 E(ELEC)=413.986 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=6.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1672.217 E(kin)=7046.517 temperature=493.421 | | Etotal =-8718.734 grad(E)=35.797 E(BOND)=2288.875 E(ANGL)=2055.695 | | E(DIHE)=1560.843 E(IMPR)=234.203 E(VDW )=560.128 E(ELEC)=-15473.966 | | E(HARM)=0.000 E(CDIH)=23.279 E(NCS )=0.000 E(NOE )=32.210 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1570.450 E(kin)=7157.741 temperature=501.209 | | Etotal =-8728.190 grad(E)=35.246 E(BOND)=2244.508 E(ANGL)=2050.472 | | E(DIHE)=1532.170 E(IMPR)=235.113 E(VDW )=457.027 E(ELEC)=-15292.132 | | E(HARM)=0.000 E(CDIH)=20.858 E(NCS )=0.000 E(NOE )=23.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.858 E(kin)=50.053 temperature=3.505 | | Etotal =78.937 grad(E)=0.396 E(BOND)=40.766 E(ANGL)=35.785 | | E(DIHE)=11.973 E(IMPR)=3.607 E(VDW )=38.956 E(ELEC)=92.898 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=3.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-942.118 E(kin)=7161.313 temperature=501.459 | | Etotal =-8103.431 grad(E)=35.866 E(BOND)=2311.006 E(ANGL)=2049.171 | | E(DIHE)=1627.558 E(IMPR)=226.090 E(VDW )=481.414 E(ELEC)=-14843.748 | | E(HARM)=0.000 E(CDIH)=16.935 E(NCS )=0.000 E(NOE )=28.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=571.607 E(kin)=63.001 temperature=4.412 | | Etotal =567.831 grad(E)=0.805 E(BOND)=85.238 E(ANGL)=58.557 | | E(DIHE)=109.729 E(IMPR)=15.661 E(VDW )=86.219 E(ELEC)=420.349 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=6.388 | | 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 530003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1729.689 E(kin)=7086.726 temperature=496.236 | | Etotal =-8816.415 grad(E)=35.238 E(BOND)=2247.943 E(ANGL)=2010.874 | | E(DIHE)=1552.438 E(IMPR)=242.594 E(VDW )=385.585 E(ELEC)=-15301.483 | | E(HARM)=0.000 E(CDIH)=24.123 E(NCS )=0.000 E(NOE )=21.511 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1668.465 E(kin)=7146.652 temperature=500.433 | | Etotal =-8815.117 grad(E)=35.226 E(BOND)=2239.987 E(ANGL)=2034.382 | | E(DIHE)=1559.110 E(IMPR)=244.504 E(VDW )=499.605 E(ELEC)=-15437.224 | | E(HARM)=0.000 E(CDIH)=18.193 E(NCS )=0.000 E(NOE )=26.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.801 E(kin)=50.294 temperature=3.522 | | Etotal =58.188 grad(E)=0.350 E(BOND)=34.644 E(ANGL)=41.863 | | E(DIHE)=9.375 E(IMPR)=6.878 E(VDW )=76.133 E(ELEC)=65.618 | | E(HARM)=0.000 E(CDIH)=4.367 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 600 steps ----------------------------- | E(kin)+E(total)=-1002.647 E(kin)=7160.091 temperature=501.374 | | Etotal =-8162.738 grad(E)=35.813 E(BOND)=2305.088 E(ANGL)=2047.939 | | E(DIHE)=1621.854 E(IMPR)=227.625 E(VDW )=482.930 E(ELEC)=-14893.205 | | E(HARM)=0.000 E(CDIH)=17.040 E(NCS )=0.000 E(NOE )=27.991 | | 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 600 steps ----------------------- | E(kin)+E(total)=582.982 E(kin)=62.173 temperature=4.354 | | Etotal =578.390 grad(E)=0.798 E(BOND)=84.530 E(ANGL)=57.497 | | E(DIHE)=106.781 E(IMPR)=15.959 E(VDW )=85.571 E(ELEC)=435.009 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=6.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1579.077 E(kin)=7129.940 temperature=499.262 | | Etotal =-8709.016 grad(E)=35.435 E(BOND)=2259.398 E(ANGL)=2113.276 | | E(DIHE)=1511.779 E(IMPR)=243.592 E(VDW )=365.444 E(ELEC)=-15237.431 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=20.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1665.905 E(kin)=7123.272 temperature=498.795 | | Etotal =-8789.177 grad(E)=35.306 E(BOND)=2238.381 E(ANGL)=2002.244 | | E(DIHE)=1546.981 E(IMPR)=235.325 E(VDW )=361.186 E(ELEC)=-15217.346 | | E(HARM)=0.000 E(CDIH)=17.936 E(NCS )=0.000 E(NOE )=26.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.853 E(kin)=55.023 temperature=3.853 | | Etotal =66.950 grad(E)=0.446 E(BOND)=39.402 E(ANGL)=58.070 | | E(DIHE)=18.002 E(IMPR)=3.688 E(VDW )=33.243 E(ELEC)=39.393 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=3.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1053.667 E(kin)=7157.259 temperature=501.175 | | Etotal =-8210.925 grad(E)=35.774 E(BOND)=2299.956 E(ANGL)=2044.424 | | E(DIHE)=1616.095 E(IMPR)=228.217 E(VDW )=473.565 E(ELEC)=-14918.139 | | E(HARM)=0.000 E(CDIH)=17.109 E(NCS )=0.000 E(NOE )=27.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=587.400 E(kin)=62.428 temperature=4.371 | | Etotal =580.527 grad(E)=0.788 E(BOND)=83.851 E(ANGL)=58.815 | | E(DIHE)=104.633 E(IMPR)=15.503 E(VDW )=88.863 E(ELEC)=426.914 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=6.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1728.713 E(kin)=7244.616 temperature=507.292 | | Etotal =-8973.330 grad(E)=34.545 E(BOND)=2187.449 E(ANGL)=2005.866 | | E(DIHE)=1533.665 E(IMPR)=245.789 E(VDW )=461.112 E(ELEC)=-15445.355 | | E(HARM)=0.000 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=21.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1678.098 E(kin)=7160.280 temperature=501.387 | | Etotal =-8838.379 grad(E)=35.217 E(BOND)=2236.201 E(ANGL)=2019.274 | | E(DIHE)=1531.471 E(IMPR)=248.984 E(VDW )=420.557 E(ELEC)=-15339.907 | | E(HARM)=0.000 E(CDIH)=18.901 E(NCS )=0.000 E(NOE )=26.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.841 E(kin)=50.478 temperature=3.535 | | Etotal =56.524 grad(E)=0.376 E(BOND)=41.780 E(ANGL)=49.836 | | E(DIHE)=12.060 E(IMPR)=7.556 E(VDW )=30.901 E(ELEC)=44.886 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=6.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1098.269 E(kin)=7157.475 temperature=501.190 | | Etotal =-8255.743 grad(E)=35.734 E(BOND)=2295.402 E(ANGL)=2042.627 | | E(DIHE)=1610.050 E(IMPR)=229.701 E(VDW )=469.779 E(ELEC)=-14948.265 | | E(HARM)=0.000 E(CDIH)=17.237 E(NCS )=0.000 E(NOE )=27.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=588.535 E(kin)=61.657 temperature=4.317 | | Etotal =582.477 grad(E)=0.779 E(BOND)=83.205 E(ANGL)=58.579 | | E(DIHE)=103.206 E(IMPR)=15.995 E(VDW )=87.104 E(ELEC)=425.653 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=6.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1719.665 E(kin)=7174.510 temperature=502.383 | | Etotal =-8894.175 grad(E)=34.728 E(BOND)=2186.918 E(ANGL)=2004.595 | | E(DIHE)=1528.904 E(IMPR)=237.715 E(VDW )=338.231 E(ELEC)=-15230.857 | | E(HARM)=0.000 E(CDIH)=24.172 E(NCS )=0.000 E(NOE )=16.149 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1745.962 E(kin)=7137.770 temperature=499.811 | | Etotal =-8883.731 grad(E)=35.162 E(BOND)=2232.897 E(ANGL)=2007.629 | | E(DIHE)=1531.546 E(IMPR)=237.973 E(VDW )=446.280 E(ELEC)=-15380.098 | | E(HARM)=0.000 E(CDIH)=17.768 E(NCS )=0.000 E(NOE )=22.274 | | 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)=19.246 E(kin)=47.797 temperature=3.347 | | Etotal =51.799 grad(E)=0.377 E(BOND)=34.857 E(ANGL)=37.150 | | E(DIHE)=9.984 E(IMPR)=8.519 E(VDW )=37.610 E(ELEC)=59.633 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=5.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1141.448 E(kin)=7156.161 temperature=501.098 | | Etotal =-8297.609 grad(E)=35.696 E(BOND)=2291.235 E(ANGL)=2040.294 | | E(DIHE)=1604.816 E(IMPR)=230.252 E(VDW )=468.212 E(ELEC)=-14977.054 | | E(HARM)=0.000 E(CDIH)=17.273 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=591.109 E(kin)=61.029 temperature=4.273 | | Etotal =584.276 grad(E)=0.772 E(BOND)=82.375 E(ANGL)=58.060 | | E(DIHE)=101.644 E(IMPR)=15.745 E(VDW )=84.912 E(ELEC)=425.373 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=6.252 | | 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 549177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1820.447 E(kin)=7178.165 temperature=502.639 | | Etotal =-8998.612 grad(E)=35.029 E(BOND)=2164.760 E(ANGL)=2076.038 | | E(DIHE)=1517.169 E(IMPR)=221.261 E(VDW )=338.865 E(ELEC)=-15354.972 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=22.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1730.508 E(kin)=7154.462 temperature=500.979 | | Etotal =-8884.970 grad(E)=35.237 E(BOND)=2222.631 E(ANGL)=2019.245 | | E(DIHE)=1533.372 E(IMPR)=230.034 E(VDW )=313.178 E(ELEC)=-15246.042 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=23.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.102 E(kin)=42.506 temperature=2.976 | | Etotal =62.134 grad(E)=0.318 E(BOND)=32.327 E(ANGL)=30.526 | | E(DIHE)=8.053 E(IMPR)=6.636 E(VDW )=16.618 E(ELEC)=58.580 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=6.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1178.265 E(kin)=7156.055 temperature=501.091 | | Etotal =-8334.319 grad(E)=35.667 E(BOND)=2286.948 E(ANGL)=2038.979 | | E(DIHE)=1600.351 E(IMPR)=230.238 E(VDW )=458.523 E(ELEC)=-14993.866 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=27.117 | | 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 800 steps ----------------------- | E(kin)+E(total)=589.891 E(kin)=60.041 temperature=4.204 | | Etotal =583.522 grad(E)=0.760 E(BOND)=81.870 E(ANGL)=56.960 | | E(DIHE)=99.945 E(IMPR)=15.335 E(VDW )=90.471 E(ELEC)=417.237 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=6.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1723.794 E(kin)=7113.716 temperature=498.126 | | Etotal =-8837.510 grad(E)=35.609 E(BOND)=2221.437 E(ANGL)=2044.274 | | E(DIHE)=1538.525 E(IMPR)=214.189 E(VDW )=351.596 E(ELEC)=-15253.574 | | E(HARM)=0.000 E(CDIH)=26.170 E(NCS )=0.000 E(NOE )=19.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.520 E(kin)=7128.037 temperature=499.129 | | Etotal =-8899.557 grad(E)=35.198 E(BOND)=2219.845 E(ANGL)=2050.009 | | E(DIHE)=1520.181 E(IMPR)=227.254 E(VDW )=332.876 E(ELEC)=-15289.333 | | E(HARM)=0.000 E(CDIH)=16.408 E(NCS )=0.000 E(NOE )=23.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.147 E(kin)=45.781 temperature=3.206 | | Etotal =55.752 grad(E)=0.310 E(BOND)=39.008 E(ANGL)=33.379 | | E(DIHE)=9.740 E(IMPR)=6.048 E(VDW )=24.795 E(ELEC)=39.932 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=1.697 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1213.162 E(kin)=7154.407 temperature=500.976 | | Etotal =-8367.569 grad(E)=35.639 E(BOND)=2283.000 E(ANGL)=2039.627 | | E(DIHE)=1595.635 E(IMPR)=230.063 E(VDW )=451.132 E(ELEC)=-15011.246 | | E(HARM)=0.000 E(CDIH)=17.332 E(NCS )=0.000 E(NOE )=26.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=589.122 E(kin)=59.662 temperature=4.178 | | Etotal =581.670 grad(E)=0.749 E(BOND)=81.530 E(ANGL)=55.910 | | E(DIHE)=98.807 E(IMPR)=14.966 E(VDW )=92.810 E(ELEC)=410.821 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1775.921 E(kin)=7227.616 temperature=506.102 | | Etotal =-9003.537 grad(E)=35.032 E(BOND)=2176.532 E(ANGL)=1991.100 | | E(DIHE)=1538.815 E(IMPR)=233.699 E(VDW )=439.705 E(ELEC)=-15423.694 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=30.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1752.259 E(kin)=7148.823 temperature=500.585 | | Etotal =-8901.082 grad(E)=35.244 E(BOND)=2219.030 E(ANGL)=2015.192 | | E(DIHE)=1534.786 E(IMPR)=219.595 E(VDW )=374.831 E(ELEC)=-15310.237 | | E(HARM)=0.000 E(CDIH)=16.207 E(NCS )=0.000 E(NOE )=29.514 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.607 E(kin)=42.423 temperature=2.971 | | Etotal =42.334 grad(E)=0.229 E(BOND)=34.925 E(ANGL)=32.768 | | E(DIHE)=11.473 E(IMPR)=7.377 E(VDW )=43.822 E(ELEC)=63.456 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=3.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1243.112 E(kin)=7154.096 temperature=500.954 | | Etotal =-8397.208 grad(E)=35.617 E(BOND)=2279.446 E(ANGL)=2038.270 | | E(DIHE)=1592.255 E(IMPR)=229.481 E(VDW )=446.893 E(ELEC)=-15027.857 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=27.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=585.697 E(kin)=58.851 temperature=4.121 | | Etotal =578.427 grad(E)=0.736 E(BOND)=80.996 E(ANGL)=55.165 | | E(DIHE)=97.067 E(IMPR)=14.842 E(VDW )=92.452 E(ELEC)=405.354 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=6.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1802.446 E(kin)=7173.841 temperature=502.336 | | Etotal =-8976.288 grad(E)=35.058 E(BOND)=2176.649 E(ANGL)=1958.011 | | E(DIHE)=1502.061 E(IMPR)=232.261 E(VDW )=308.676 E(ELEC)=-15192.680 | | E(HARM)=0.000 E(CDIH)=15.647 E(NCS )=0.000 E(NOE )=23.088 | | 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)=-1813.134 E(kin)=7142.132 temperature=500.116 | | Etotal =-8955.267 grad(E)=35.297 E(BOND)=2218.854 E(ANGL)=1983.001 | | E(DIHE)=1518.182 E(IMPR)=244.662 E(VDW )=378.760 E(ELEC)=-15341.388 | | E(HARM)=0.000 E(CDIH)=17.365 E(NCS )=0.000 E(NOE )=25.298 | | 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)=20.825 E(kin)=37.455 temperature=2.623 | | Etotal =39.845 grad(E)=0.224 E(BOND)=33.218 E(ANGL)=25.144 | | E(DIHE)=8.034 E(IMPR)=6.078 E(VDW )=37.716 E(ELEC)=70.487 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=1.911 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1273.113 E(kin)=7153.467 temperature=500.910 | | Etotal =-8426.580 grad(E)=35.601 E(BOND)=2276.257 E(ANGL)=2035.361 | | E(DIHE)=1588.356 E(IMPR)=230.280 E(VDW )=443.307 E(ELEC)=-15044.358 | | E(HARM)=0.000 E(CDIH)=17.275 E(NCS )=0.000 E(NOE )=26.942 | | 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 950 steps ----------------------- | E(kin)+E(total)=584.132 E(kin)=57.984 temperature=4.060 | | Etotal =576.697 grad(E)=0.722 E(BOND)=80.351 E(ANGL)=55.395 | | E(DIHE)=95.932 E(IMPR)=14.904 E(VDW )=91.672 E(ELEC)=401.032 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=5.986 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1693.861 E(kin)=7131.925 temperature=499.401 | | Etotal =-8825.786 grad(E)=35.555 E(BOND)=2222.170 E(ANGL)=2090.019 | | E(DIHE)=1505.203 E(IMPR)=251.010 E(VDW )=161.123 E(ELEC)=-15116.211 | | E(HARM)=0.000 E(CDIH)=24.914 E(NCS )=0.000 E(NOE )=35.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.494 E(kin)=7127.519 temperature=499.093 | | Etotal =-8913.013 grad(E)=35.295 E(BOND)=2207.807 E(ANGL)=2005.136 | | E(DIHE)=1508.776 E(IMPR)=236.986 E(VDW )=248.828 E(ELEC)=-15161.464 | | E(HARM)=0.000 E(CDIH)=16.562 E(NCS )=0.000 E(NOE )=24.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.155 E(kin)=31.562 temperature=2.210 | | Etotal =63.751 grad(E)=0.153 E(BOND)=34.049 E(ANGL)=37.245 | | E(DIHE)=5.660 E(IMPR)=6.618 E(VDW )=44.160 E(ELEC)=59.424 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1298.732 E(kin)=7152.169 temperature=500.819 | | Etotal =-8450.901 grad(E)=35.585 E(BOND)=2272.835 E(ANGL)=2033.850 | | E(DIHE)=1584.377 E(IMPR)=230.616 E(VDW )=433.583 E(ELEC)=-15050.214 | | E(HARM)=0.000 E(CDIH)=17.239 E(NCS )=0.000 E(NOE )=26.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=580.294 E(kin)=57.235 temperature=4.008 | | Etotal =572.183 grad(E)=0.707 E(BOND)=80.087 E(ANGL)=55.027 | | E(DIHE)=95.107 E(IMPR)=14.675 E(VDW )=99.386 E(ELEC)=391.935 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=5.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1874.035 E(kin)=7111.529 temperature=497.973 | | Etotal =-8985.564 grad(E)=35.427 E(BOND)=2220.905 E(ANGL)=2042.469 | | E(DIHE)=1508.927 E(IMPR)=239.593 E(VDW )=316.001 E(ELEC)=-15348.482 | | E(HARM)=0.000 E(CDIH)=17.943 E(NCS )=0.000 E(NOE )=17.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.793 E(kin)=7162.396 temperature=501.535 | | Etotal =-8953.189 grad(E)=35.279 E(BOND)=2211.974 E(ANGL)=2028.664 | | E(DIHE)=1507.598 E(IMPR)=259.791 E(VDW )=254.560 E(ELEC)=-15264.373 | | E(HARM)=0.000 E(CDIH)=20.006 E(NCS )=0.000 E(NOE )=28.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.566 E(kin)=31.085 temperature=2.177 | | Etotal =73.853 grad(E)=0.229 E(BOND)=36.390 E(ANGL)=30.248 | | E(DIHE)=7.270 E(IMPR)=8.281 E(VDW )=32.418 E(ELEC)=65.581 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=5.055 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1322.164 E(kin)=7152.656 temperature=500.853 | | Etotal =-8474.820 grad(E)=35.571 E(BOND)=2269.937 E(ANGL)=2033.603 | | E(DIHE)=1580.721 E(IMPR)=232.005 E(VDW )=425.058 E(ELEC)=-15060.412 | | E(HARM)=0.000 E(CDIH)=17.371 E(NCS )=0.000 E(NOE )=26.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=576.128 E(kin)=56.308 temperature=3.943 | | Etotal =568.775 grad(E)=0.695 E(BOND)=79.621 E(ANGL)=54.116 | | E(DIHE)=94.257 E(IMPR)=15.715 E(VDW )=104.455 E(ELEC)=385.465 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1784.353 E(kin)=7080.330 temperature=495.788 | | Etotal =-8864.682 grad(E)=35.636 E(BOND)=2249.587 E(ANGL)=2044.423 | | E(DIHE)=1508.004 E(IMPR)=233.667 E(VDW )=232.259 E(ELEC)=-15179.203 | | E(HARM)=0.000 E(CDIH)=20.739 E(NCS )=0.000 E(NOE )=25.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1845.333 E(kin)=7129.176 temperature=499.209 | | Etotal =-8974.508 grad(E)=35.169 E(BOND)=2203.908 E(ANGL)=2024.631 | | E(DIHE)=1513.997 E(IMPR)=230.915 E(VDW )=318.587 E(ELEC)=-15310.280 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=24.422 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.998 E(kin)=43.551 temperature=3.050 | | Etotal =61.070 grad(E)=0.401 E(BOND)=35.540 E(ANGL)=36.782 | | E(DIHE)=7.924 E(IMPR)=8.144 E(VDW )=52.758 E(ELEC)=78.036 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=4.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1345.944 E(kin)=7151.589 temperature=500.778 | | Etotal =-8497.533 grad(E)=35.552 E(BOND)=2266.935 E(ANGL)=2033.195 | | E(DIHE)=1577.688 E(IMPR)=231.955 E(VDW )=420.218 E(ELEC)=-15071.769 | | E(HARM)=0.000 E(CDIH)=17.459 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=573.388 E(kin)=56.005 temperature=3.922 | | Etotal =565.512 grad(E)=0.690 E(BOND)=79.360 E(ANGL)=53.483 | | E(DIHE)=93.148 E(IMPR)=15.454 E(VDW )=105.039 E(ELEC)=380.546 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=5.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1879.767 E(kin)=7067.219 temperature=494.870 | | Etotal =-8946.986 grad(E)=35.295 E(BOND)=2274.521 E(ANGL)=2015.381 | | E(DIHE)=1505.988 E(IMPR)=247.951 E(VDW )=239.564 E(ELEC)=-15271.510 | | E(HARM)=0.000 E(CDIH)=17.181 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.926 E(kin)=7150.923 temperature=500.732 | | Etotal =-9003.849 grad(E)=35.164 E(BOND)=2204.178 E(ANGL)=2029.894 | | E(DIHE)=1498.915 E(IMPR)=235.048 E(VDW )=276.021 E(ELEC)=-15292.400 | | E(HARM)=0.000 E(CDIH)=18.513 E(NCS )=0.000 E(NOE )=25.982 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.959 E(kin)=46.429 temperature=3.251 | | Etotal =75.028 grad(E)=0.211 E(BOND)=35.664 E(ANGL)=34.329 | | E(DIHE)=10.528 E(IMPR)=9.975 E(VDW )=28.045 E(ELEC)=74.827 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1367.987 E(kin)=7151.560 temperature=500.776 | | Etotal =-8519.547 grad(E)=35.536 E(BOND)=2264.207 E(ANGL)=2033.051 | | E(DIHE)=1574.263 E(IMPR)=232.090 E(VDW )=413.949 E(ELEC)=-15081.362 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=26.750 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=570.412 E(kin)=55.623 temperature=3.895 | | Etotal =562.854 grad(E)=0.681 E(BOND)=79.014 E(ANGL)=52.799 | | E(DIHE)=92.533 E(IMPR)=15.269 E(VDW )=107.016 E(ELEC)=375.215 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=5.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1896.860 E(kin)=7087.707 temperature=496.305 | | Etotal =-8984.567 grad(E)=35.082 E(BOND)=2244.887 E(ANGL)=1984.780 | | E(DIHE)=1489.977 E(IMPR)=252.785 E(VDW )=351.770 E(ELEC)=-15350.784 | | E(HARM)=0.000 E(CDIH)=18.606 E(NCS )=0.000 E(NOE )=23.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1858.134 E(kin)=7142.825 temperature=500.165 | | Etotal =-9000.959 grad(E)=35.105 E(BOND)=2205.533 E(ANGL)=2004.848 | | E(DIHE)=1495.021 E(IMPR)=249.444 E(VDW )=265.707 E(ELEC)=-15258.013 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=22.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.650 E(kin)=55.885 temperature=3.913 | | Etotal =72.342 grad(E)=0.308 E(BOND)=35.415 E(ANGL)=49.095 | | E(DIHE)=17.035 E(IMPR)=12.459 E(VDW )=38.907 E(ELEC)=52.238 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1388.409 E(kin)=7151.196 temperature=500.751 | | Etotal =-8539.606 grad(E)=35.518 E(BOND)=2261.762 E(ANGL)=2031.876 | | E(DIHE)=1570.961 E(IMPR)=232.813 E(VDW )=407.772 E(ELEC)=-15088.722 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=26.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=567.024 E(kin)=55.662 temperature=3.898 | | Etotal =559.533 grad(E)=0.675 E(BOND)=78.567 E(ANGL)=52.951 | | E(DIHE)=92.024 E(IMPR)=15.554 E(VDW )=109.160 E(ELEC)=369.162 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1870.849 E(kin)=7145.224 temperature=500.333 | | Etotal =-9016.073 grad(E)=35.227 E(BOND)=2191.322 E(ANGL)=1977.731 | | E(DIHE)=1505.732 E(IMPR)=234.677 E(VDW )=269.795 E(ELEC)=-15253.599 | | E(HARM)=0.000 E(CDIH)=17.675 E(NCS )=0.000 E(NOE )=40.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.978 E(kin)=7139.294 temperature=499.917 | | Etotal =-8990.272 grad(E)=35.153 E(BOND)=2206.570 E(ANGL)=2010.173 | | E(DIHE)=1496.995 E(IMPR)=247.502 E(VDW )=284.763 E(ELEC)=-15281.683 | | E(HARM)=0.000 E(CDIH)=18.078 E(NCS )=0.000 E(NOE )=27.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.740 E(kin)=26.624 temperature=1.864 | | Etotal =26.898 grad(E)=0.136 E(BOND)=33.843 E(ANGL)=27.592 | | E(DIHE)=13.368 E(IMPR)=4.867 E(VDW )=52.534 E(ELEC)=44.990 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=3.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1406.912 E(kin)=7150.720 temperature=500.717 | | Etotal =-8557.632 grad(E)=35.503 E(BOND)=2259.554 E(ANGL)=2031.008 | | E(DIHE)=1568.003 E(IMPR)=233.400 E(VDW )=402.852 E(ELEC)=-15096.441 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=26.608 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=562.922 E(kin)=54.846 temperature=3.841 | | Etotal =555.321 grad(E)=0.666 E(BOND)=78.030 E(ANGL)=52.347 | | E(DIHE)=91.361 E(IMPR)=15.540 E(VDW )=110.139 E(ELEC)=363.785 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=5.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1861.731 E(kin)=7145.854 temperature=500.377 | | Etotal =-9007.585 grad(E)=35.347 E(BOND)=2233.714 E(ANGL)=1988.983 | | E(DIHE)=1480.512 E(IMPR)=245.997 E(VDW )=235.457 E(ELEC)=-15236.765 | | E(HARM)=0.000 E(CDIH)=11.609 E(NCS )=0.000 E(NOE )=32.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.333 E(kin)=7140.445 temperature=499.998 | | Etotal =-9010.777 grad(E)=35.155 E(BOND)=2204.641 E(ANGL)=1979.783 | | E(DIHE)=1478.973 E(IMPR)=239.928 E(VDW )=215.038 E(ELEC)=-15177.590 | | E(HARM)=0.000 E(CDIH)=17.163 E(NCS )=0.000 E(NOE )=31.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.630 E(kin)=41.920 temperature=2.935 | | Etotal =45.233 grad(E)=0.284 E(BOND)=36.669 E(ANGL)=28.252 | | E(DIHE)=12.418 E(IMPR)=8.123 E(VDW )=41.206 E(ELEC)=48.660 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=8.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1424.736 E(kin)=7150.325 temperature=500.690 | | Etotal =-8575.061 grad(E)=35.490 E(BOND)=2257.442 E(ANGL)=2029.038 | | E(DIHE)=1564.579 E(IMPR)=233.652 E(VDW )=395.628 E(ELEC)=-15099.562 | | E(HARM)=0.000 E(CDIH)=17.374 E(NCS )=0.000 E(NOE )=26.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=559.154 E(kin)=54.442 temperature=3.812 | | Etotal =551.537 grad(E)=0.658 E(BOND)=77.574 E(ANGL)=52.560 | | E(DIHE)=91.241 E(IMPR)=15.372 E(VDW )=114.166 E(ELEC)=357.190 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=5.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1941.622 E(kin)=7144.899 temperature=500.310 | | Etotal =-9086.522 grad(E)=35.042 E(BOND)=2285.417 E(ANGL)=1953.531 | | E(DIHE)=1442.406 E(IMPR)=236.641 E(VDW )=259.234 E(ELEC)=-15311.655 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=31.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1866.891 E(kin)=7148.990 temperature=500.596 | | Etotal =-9015.882 grad(E)=35.196 E(BOND)=2218.221 E(ANGL)=1999.442 | | E(DIHE)=1462.907 E(IMPR)=238.729 E(VDW )=211.588 E(ELEC)=-15192.173 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=29.268 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.062 E(kin)=45.925 temperature=3.216 | | Etotal =56.896 grad(E)=0.195 E(BOND)=38.418 E(ANGL)=32.844 | | E(DIHE)=13.586 E(IMPR)=10.077 E(VDW )=30.608 E(ELEC)=64.696 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=6.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1441.112 E(kin)=7150.275 temperature=500.686 | | Etotal =-8591.388 grad(E)=35.479 E(BOND)=2255.990 E(ANGL)=2027.942 | | E(DIHE)=1560.813 E(IMPR)=233.840 E(VDW )=388.812 E(ELEC)=-15102.992 | | E(HARM)=0.000 E(CDIH)=17.328 E(NCS )=0.000 E(NOE )=26.880 | | 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 1350 steps ----------------------- | E(kin)+E(total)=555.052 E(kin)=54.151 temperature=3.792 | | Etotal =547.702 grad(E)=0.650 E(BOND)=76.840 E(ANGL)=52.263 | | E(DIHE)=91.608 E(IMPR)=15.239 E(VDW )=117.447 E(ELEC)=351.169 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1939.871 E(kin)=7136.783 temperature=499.742 | | Etotal =-9076.653 grad(E)=34.825 E(BOND)=2253.334 E(ANGL)=1934.355 | | E(DIHE)=1462.094 E(IMPR)=236.983 E(VDW )=255.105 E(ELEC)=-15262.911 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=28.434 | | 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)=-2001.390 E(kin)=7139.525 temperature=499.934 | | Etotal =-9140.916 grad(E)=35.087 E(BOND)=2206.930 E(ANGL)=1971.645 | | E(DIHE)=1449.185 E(IMPR)=232.734 E(VDW )=281.837 E(ELEC)=-15323.007 | | E(HARM)=0.000 E(CDIH)=13.716 E(NCS )=0.000 E(NOE )=26.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.265 E(kin)=47.500 temperature=3.326 | | Etotal =58.884 grad(E)=0.347 E(BOND)=34.931 E(ANGL)=36.590 | | E(DIHE)=10.577 E(IMPR)=10.230 E(VDW )=12.866 E(ELEC)=37.454 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1461.122 E(kin)=7149.891 temperature=500.659 | | Etotal =-8611.014 grad(E)=35.465 E(BOND)=2254.238 E(ANGL)=2025.931 | | E(DIHE)=1556.826 E(IMPR)=233.800 E(VDW )=384.991 E(ELEC)=-15110.850 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=26.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=554.918 E(kin)=53.964 temperature=3.779 | | Etotal =547.529 grad(E)=0.645 E(BOND)=76.289 E(ANGL)=52.828 | | E(DIHE)=92.333 E(IMPR)=15.091 E(VDW )=117.052 E(ELEC)=347.322 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=5.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1876.758 E(kin)=7083.295 temperature=495.996 | | Etotal =-8960.053 grad(E)=35.361 E(BOND)=2295.229 E(ANGL)=1966.651 | | E(DIHE)=1461.553 E(IMPR)=226.609 E(VDW )=342.396 E(ELEC)=-15293.266 | | E(HARM)=0.000 E(CDIH)=13.383 E(NCS )=0.000 E(NOE )=27.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1921.395 E(kin)=7132.532 temperature=499.444 | | Etotal =-9053.927 grad(E)=35.193 E(BOND)=2210.619 E(ANGL)=1979.763 | | E(DIHE)=1459.423 E(IMPR)=239.821 E(VDW )=282.893 E(ELEC)=-15264.839 | | E(HARM)=0.000 E(CDIH)=17.921 E(NCS )=0.000 E(NOE )=20.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.711 E(kin)=47.511 temperature=3.327 | | Etotal =57.923 grad(E)=0.333 E(BOND)=36.896 E(ANGL)=28.979 | | E(DIHE)=7.265 E(IMPR)=7.316 E(VDW )=39.041 E(ELEC)=40.351 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=3.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1476.994 E(kin)=7149.293 temperature=500.618 | | Etotal =-8626.286 grad(E)=35.455 E(BOND)=2252.734 E(ANGL)=2024.339 | | E(DIHE)=1553.468 E(IMPR)=234.008 E(VDW )=381.471 E(ELEC)=-15116.160 | | E(HARM)=0.000 E(CDIH)=17.224 E(NCS )=0.000 E(NOE )=26.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=551.726 E(kin)=53.848 temperature=3.771 | | Etotal =544.148 grad(E)=0.639 E(BOND)=75.694 E(ANGL)=52.863 | | E(DIHE)=92.462 E(IMPR)=14.931 E(VDW )=116.741 E(ELEC)=342.518 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=5.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1995.050 E(kin)=7077.676 temperature=495.603 | | Etotal =-9072.726 grad(E)=35.821 E(BOND)=2231.190 E(ANGL)=2009.586 | | E(DIHE)=1449.549 E(IMPR)=231.616 E(VDW )=285.433 E(ELEC)=-15314.196 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=19.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.410 E(kin)=7156.746 temperature=501.139 | | Etotal =-9087.156 grad(E)=35.184 E(BOND)=2217.077 E(ANGL)=1992.806 | | E(DIHE)=1454.067 E(IMPR)=231.096 E(VDW )=338.336 E(ELEC)=-15364.593 | | E(HARM)=0.000 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=30.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.509 E(kin)=43.050 temperature=3.014 | | Etotal =65.518 grad(E)=0.344 E(BOND)=39.004 E(ANGL)=38.878 | | E(DIHE)=9.292 E(IMPR)=7.874 E(VDW )=15.765 E(ELEC)=45.667 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=5.553 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1492.107 E(kin)=7149.541 temperature=500.635 | | Etotal =-8641.649 grad(E)=35.446 E(BOND)=2251.545 E(ANGL)=2023.288 | | E(DIHE)=1550.154 E(IMPR)=233.911 E(VDW )=380.033 E(ELEC)=-15124.441 | | E(HARM)=0.000 E(CDIH)=17.096 E(NCS )=0.000 E(NOE )=26.765 | | E(COUP)=0.000 E(CARB)=0.000 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)=548.602 E(kin)=53.540 temperature=3.749 | | Etotal =541.493 grad(E)=0.633 E(BOND)=75.035 E(ANGL)=52.762 | | E(DIHE)=92.658 E(IMPR)=14.759 E(VDW )=115.075 E(ELEC)=339.803 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=6.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1993.095 E(kin)=7114.612 temperature=498.189 | | Etotal =-9107.707 grad(E)=35.187 E(BOND)=2124.914 E(ANGL)=2041.482 | | E(DIHE)=1460.241 E(IMPR)=211.935 E(VDW )=208.947 E(ELEC)=-15196.563 | | E(HARM)=0.000 E(CDIH)=18.610 E(NCS )=0.000 E(NOE )=22.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1979.276 E(kin)=7140.612 temperature=500.010 | | Etotal =-9119.888 grad(E)=35.055 E(BOND)=2202.559 E(ANGL)=1972.238 | | E(DIHE)=1456.928 E(IMPR)=213.419 E(VDW )=240.537 E(ELEC)=-15247.316 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=25.040 | | 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)=25.142 E(kin)=58.579 temperature=4.102 | | Etotal =64.035 grad(E)=0.496 E(BOND)=51.414 E(ANGL)=43.146 | | E(DIHE)=12.458 E(IMPR)=8.816 E(VDW )=20.809 E(ELEC)=31.747 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1507.823 E(kin)=7149.253 temperature=500.615 | | Etotal =-8657.076 grad(E)=35.434 E(BOND)=2249.965 E(ANGL)=2021.641 | | E(DIHE)=1547.147 E(IMPR)=233.250 E(VDW )=375.533 E(ELEC)=-15128.404 | | E(HARM)=0.000 E(CDIH)=17.084 E(NCS )=0.000 E(NOE )=26.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=546.521 E(kin)=53.733 temperature=3.763 | | Etotal =539.470 grad(E)=0.633 E(BOND)=74.892 E(ANGL)=53.248 | | E(DIHE)=92.654 E(IMPR)=15.047 E(VDW )=115.916 E(ELEC)=335.031 | | E(HARM)=0.000 E(CDIH)=4.897 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 | ------------------------------------------------------------------------------- NBONDS: found 574697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1905.104 E(kin)=7095.516 temperature=496.852 | | Etotal =-9000.620 grad(E)=35.110 E(BOND)=2181.442 E(ANGL)=1988.127 | | E(DIHE)=1476.501 E(IMPR)=208.293 E(VDW )=220.825 E(ELEC)=-15122.333 | | E(HARM)=0.000 E(CDIH)=19.522 E(NCS )=0.000 E(NOE )=27.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1964.652 E(kin)=7128.327 temperature=499.149 | | Etotal =-9092.979 grad(E)=35.052 E(BOND)=2201.399 E(ANGL)=1960.018 | | E(DIHE)=1459.054 E(IMPR)=211.777 E(VDW )=232.338 E(ELEC)=-15198.065 | | E(HARM)=0.000 E(CDIH)=15.618 E(NCS )=0.000 E(NOE )=24.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.152 E(kin)=51.547 temperature=3.610 | | Etotal =57.405 grad(E)=0.351 E(BOND)=42.537 E(ANGL)=35.080 | | E(DIHE)=11.017 E(IMPR)=5.436 E(VDW )=33.174 E(ELEC)=35.062 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=2.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1522.098 E(kin)=7148.599 temperature=500.569 | | Etotal =-8670.698 grad(E)=35.422 E(BOND)=2248.447 E(ANGL)=2019.716 | | E(DIHE)=1544.394 E(IMPR)=232.579 E(VDW )=371.058 E(ELEC)=-15130.581 | | E(HARM)=0.000 E(CDIH)=17.038 E(NCS )=0.000 E(NOE )=26.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=543.765 E(kin)=53.789 temperature=3.766 | | Etotal =536.459 grad(E)=0.630 E(BOND)=74.576 E(ANGL)=53.854 | | E(DIHE)=92.495 E(IMPR)=15.305 E(VDW )=116.927 E(ELEC)=330.035 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=5.926 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1892.172 E(kin)=7194.176 temperature=503.760 | | Etotal =-9086.348 grad(E)=34.695 E(BOND)=2177.476 E(ANGL)=2016.009 | | E(DIHE)=1451.343 E(IMPR)=206.300 E(VDW )=187.439 E(ELEC)=-15156.756 | | E(HARM)=0.000 E(CDIH)=8.945 E(NCS )=0.000 E(NOE )=22.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.626 E(kin)=7141.514 temperature=500.073 | | Etotal =-8977.140 grad(E)=35.143 E(BOND)=2205.373 E(ANGL)=1984.891 | | E(DIHE)=1463.637 E(IMPR)=212.659 E(VDW )=173.035 E(ELEC)=-15056.294 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=25.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.316 E(kin)=58.575 temperature=4.102 | | Etotal =64.468 grad(E)=0.390 E(BOND)=49.574 E(ANGL)=31.011 | | E(DIHE)=8.544 E(IMPR)=7.852 E(VDW )=21.862 E(ELEC)=48.181 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=3.997 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1531.599 E(kin)=7148.385 temperature=500.554 | | Etotal =-8679.984 grad(E)=35.413 E(BOND)=2247.142 E(ANGL)=2018.660 | | E(DIHE)=1541.947 E(IMPR)=231.975 E(VDW )=365.058 E(ELEC)=-15128.330 | | E(HARM)=0.000 E(CDIH)=16.962 E(NCS )=0.000 E(NOE )=26.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=538.178 E(kin)=53.954 temperature=3.778 | | Etotal =530.993 grad(E)=0.626 E(BOND)=74.310 E(ANGL)=53.639 | | E(DIHE)=92.140 E(IMPR)=15.513 E(VDW )=120.101 E(ELEC)=325.354 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=5.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1855.026 E(kin)=7182.692 temperature=502.956 | | Etotal =-9037.718 grad(E)=35.028 E(BOND)=2229.712 E(ANGL)=1992.746 | | E(DIHE)=1460.780 E(IMPR)=210.436 E(VDW )=86.125 E(ELEC)=-15048.170 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=21.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.439 E(kin)=7135.724 temperature=499.667 | | Etotal =-8988.164 grad(E)=35.091 E(BOND)=2202.722 E(ANGL)=2007.556 | | E(DIHE)=1467.773 E(IMPR)=213.603 E(VDW )=142.876 E(ELEC)=-15061.505 | | E(HARM)=0.000 E(CDIH)=14.359 E(NCS )=0.000 E(NOE )=24.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.069 E(kin)=51.982 temperature=3.640 | | Etotal =65.477 grad(E)=0.356 E(BOND)=34.520 E(ANGL)=28.626 | | E(DIHE)=10.145 E(IMPR)=5.773 E(VDW )=30.076 E(ELEC)=60.444 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1541.036 E(kin)=7148.012 temperature=500.528 | | Etotal =-8689.048 grad(E)=35.404 E(BOND)=2245.835 E(ANGL)=2018.334 | | E(DIHE)=1539.765 E(IMPR)=231.435 E(VDW )=358.523 E(ELEC)=-15126.365 | | E(HARM)=0.000 E(CDIH)=16.885 E(NCS )=0.000 E(NOE )=26.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=533.027 E(kin)=53.940 temperature=3.777 | | Etotal =525.831 grad(E)=0.622 E(BOND)=73.830 E(ANGL)=53.105 | | E(DIHE)=91.653 E(IMPR)=15.627 E(VDW )=124.241 E(ELEC)=320.899 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=5.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1779.323 E(kin)=7192.999 temperature=503.678 | | Etotal =-8972.322 grad(E)=34.999 E(BOND)=2201.420 E(ANGL)=1945.886 | | E(DIHE)=1471.293 E(IMPR)=213.186 E(VDW )=133.956 E(ELEC)=-14975.760 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=29.183 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1807.154 E(kin)=7132.008 temperature=499.407 | | Etotal =-8939.161 grad(E)=35.195 E(BOND)=2201.251 E(ANGL)=2011.349 | | E(DIHE)=1459.408 E(IMPR)=213.146 E(VDW )=143.904 E(ELEC)=-15004.480 | | E(HARM)=0.000 E(CDIH)=12.979 E(NCS )=0.000 E(NOE )=23.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.802 E(kin)=46.185 temperature=3.234 | | Etotal =54.637 grad(E)=0.324 E(BOND)=32.283 E(ANGL)=28.762 | | E(DIHE)=9.005 E(IMPR)=7.825 E(VDW )=32.047 E(ELEC)=33.043 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=3.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1548.639 E(kin)=7147.555 temperature=500.496 | | Etotal =-8696.194 grad(E)=35.398 E(BOND)=2244.562 E(ANGL)=2018.134 | | E(DIHE)=1537.469 E(IMPR)=230.912 E(VDW )=352.391 E(ELEC)=-15122.882 | | E(HARM)=0.000 E(CDIH)=16.773 E(NCS )=0.000 E(NOE )=26.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=527.261 E(kin)=53.800 temperature=3.767 | | Etotal =520.019 grad(E)=0.616 E(BOND)=73.349 E(ANGL)=52.579 | | E(DIHE)=91.333 E(IMPR)=15.756 E(VDW )=127.682 E(ELEC)=316.982 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=5.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1755.612 E(kin)=7140.172 temperature=499.979 | | Etotal =-8895.785 grad(E)=35.444 E(BOND)=2271.918 E(ANGL)=1936.493 | | E(DIHE)=1459.324 E(IMPR)=215.261 E(VDW )=196.259 E(ELEC)=-15007.309 | | E(HARM)=0.000 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=18.256 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.810 E(kin)=7136.887 temperature=499.749 | | Etotal =-8902.698 grad(E)=35.236 E(BOND)=2217.756 E(ANGL)=1999.212 | | E(DIHE)=1464.970 E(IMPR)=223.548 E(VDW )=213.962 E(ELEC)=-15062.772 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=24.632 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.644 E(kin)=40.578 temperature=2.841 | | Etotal =39.195 grad(E)=0.199 E(BOND)=37.503 E(ANGL)=33.375 | | E(DIHE)=5.310 E(IMPR)=9.046 E(VDW )=40.434 E(ELEC)=60.422 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1554.672 E(kin)=7147.259 temperature=500.475 | | Etotal =-8701.930 grad(E)=35.393 E(BOND)=2243.817 E(ANGL)=2017.609 | | E(DIHE)=1535.455 E(IMPR)=230.708 E(VDW )=348.546 E(ELEC)=-15121.213 | | E(HARM)=0.000 E(CDIH)=16.752 E(NCS )=0.000 E(NOE )=26.396 | | 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 1800 steps ----------------------- | E(kin)+E(total)=521.117 E(kin)=53.505 temperature=3.747 | | Etotal =513.909 grad(E)=0.609 E(BOND)=72.727 E(ANGL)=52.233 | | E(DIHE)=90.845 E(IMPR)=15.656 E(VDW )=128.112 E(ELEC)=312.867 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=5.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1616.958 E(kin)=7120.628 temperature=498.610 | | Etotal =-8737.585 grad(E)=35.675 E(BOND)=2237.099 E(ANGL)=2093.305 | | E(DIHE)=1476.722 E(IMPR)=216.396 E(VDW )=214.233 E(ELEC)=-15003.825 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=19.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.787 E(kin)=7122.812 temperature=498.763 | | Etotal =-8832.598 grad(E)=35.348 E(BOND)=2227.539 E(ANGL)=1993.384 | | E(DIHE)=1474.996 E(IMPR)=216.733 E(VDW )=214.986 E(ELEC)=-15006.548 | | E(HARM)=0.000 E(CDIH)=16.877 E(NCS )=0.000 E(NOE )=29.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.573 E(kin)=49.469 temperature=3.464 | | Etotal =64.781 grad(E)=0.234 E(BOND)=29.765 E(ANGL)=59.167 | | E(DIHE)=5.384 E(IMPR)=6.900 E(VDW )=19.664 E(ELEC)=33.486 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=3.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1558.864 E(kin)=7146.598 temperature=500.429 | | Etotal =-8705.462 grad(E)=35.392 E(BOND)=2243.377 E(ANGL)=2016.954 | | E(DIHE)=1533.821 E(IMPR)=230.330 E(VDW )=344.936 E(ELEC)=-15118.114 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=26.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=514.680 E(kin)=53.547 temperature=3.750 | | Etotal =507.471 grad(E)=0.602 E(BOND)=71.952 E(ANGL)=52.580 | | E(DIHE)=90.148 E(IMPR)=15.649 E(VDW )=128.252 E(ELEC)=309.219 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=5.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1824.483 E(kin)=7145.774 temperature=500.371 | | Etotal =-8970.256 grad(E)=35.479 E(BOND)=2282.509 E(ANGL)=1950.468 | | E(DIHE)=1463.502 E(IMPR)=225.679 E(VDW )=259.842 E(ELEC)=-15194.511 | | E(HARM)=0.000 E(CDIH)=17.176 E(NCS )=0.000 E(NOE )=25.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1732.735 E(kin)=7167.728 temperature=501.908 | | Etotal =-8900.463 grad(E)=35.339 E(BOND)=2217.120 E(ANGL)=2013.637 | | E(DIHE)=1459.397 E(IMPR)=229.512 E(VDW )=186.128 E(ELEC)=-15051.389 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=28.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.872 E(kin)=43.974 temperature=3.079 | | Etotal =57.005 grad(E)=0.275 E(BOND)=39.200 E(ANGL)=30.075 | | E(DIHE)=6.309 E(IMPR)=5.791 E(VDW )=21.875 E(ELEC)=45.118 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=4.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1563.440 E(kin)=7147.154 temperature=500.468 | | Etotal =-8710.594 grad(E)=35.391 E(BOND)=2242.686 E(ANGL)=2016.867 | | E(DIHE)=1531.863 E(IMPR)=230.308 E(VDW )=340.757 E(ELEC)=-15116.358 | | E(HARM)=0.000 E(CDIH)=16.746 E(NCS )=0.000 E(NOE )=26.537 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=508.682 E(kin)=53.424 temperature=3.741 | | Etotal =501.806 grad(E)=0.596 E(BOND)=71.407 E(ANGL)=52.115 | | E(DIHE)=89.754 E(IMPR)=15.471 E(VDW )=129.130 E(ELEC)=305.398 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1904.385 E(kin)=7159.002 temperature=501.297 | | Etotal =-9063.387 grad(E)=34.645 E(BOND)=2143.737 E(ANGL)=2013.371 | | E(DIHE)=1446.128 E(IMPR)=230.943 E(VDW )=249.148 E(ELEC)=-15201.708 | | E(HARM)=0.000 E(CDIH)=23.806 E(NCS )=0.000 E(NOE )=31.187 | | 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)=-1847.142 E(kin)=7147.747 temperature=500.509 | | Etotal =-8994.889 grad(E)=35.169 E(BOND)=2213.957 E(ANGL)=2016.111 | | E(DIHE)=1449.993 E(IMPR)=222.503 E(VDW )=298.395 E(ELEC)=-15244.206 | | E(HARM)=0.000 E(CDIH)=18.099 E(NCS )=0.000 E(NOE )=30.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.341 E(kin)=52.729 temperature=3.692 | | Etotal =71.933 grad(E)=0.318 E(BOND)=41.590 E(ANGL)=29.404 | | E(DIHE)=8.338 E(IMPR)=5.648 E(VDW )=27.871 E(ELEC)=42.790 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=3.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1570.714 E(kin)=7147.169 temperature=500.469 | | Etotal =-8717.883 grad(E)=35.385 E(BOND)=2241.949 E(ANGL)=2016.847 | | E(DIHE)=1529.764 E(IMPR)=230.108 E(VDW )=339.670 E(ELEC)=-15119.636 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=26.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=504.181 E(kin)=53.407 temperature=3.740 | | Etotal =497.499 grad(E)=0.591 E(BOND)=70.945 E(ANGL)=51.658 | | E(DIHE)=89.546 E(IMPR)=15.348 E(VDW )=127.718 E(ELEC)=302.211 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=5.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1770.930 E(kin)=7132.176 temperature=499.419 | | Etotal =-8903.106 grad(E)=35.205 E(BOND)=2261.917 E(ANGL)=1937.109 | | E(DIHE)=1452.270 E(IMPR)=208.297 E(VDW )=300.670 E(ELEC)=-15116.211 | | E(HARM)=0.000 E(CDIH)=21.763 E(NCS )=0.000 E(NOE )=31.079 | | 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)=-1832.051 E(kin)=7123.980 temperature=498.845 | | Etotal =-8956.031 grad(E)=35.275 E(BOND)=2221.246 E(ANGL)=2003.909 | | E(DIHE)=1454.385 E(IMPR)=215.210 E(VDW )=255.332 E(ELEC)=-15153.248 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=30.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.941 E(kin)=44.366 temperature=3.107 | | Etotal =61.147 grad(E)=0.309 E(BOND)=40.289 E(ANGL)=32.394 | | E(DIHE)=7.679 E(IMPR)=5.993 E(VDW )=20.308 E(ELEC)=28.887 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=3.940 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1577.247 E(kin)=7146.589 temperature=500.428 | | Etotal =-8723.837 grad(E)=35.382 E(BOND)=2241.432 E(ANGL)=2016.524 | | E(DIHE)=1527.879 E(IMPR)=229.736 E(VDW )=337.562 E(ELEC)=-15120.476 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=26.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=499.554 E(kin)=53.323 temperature=3.734 | | Etotal =492.740 grad(E)=0.586 E(BOND)=70.416 E(ANGL)=51.304 | | E(DIHE)=89.207 E(IMPR)=15.361 E(VDW )=126.837 E(ELEC)=298.491 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=5.727 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.01082 -0.03120 -0.00944 ang. mom. [amu A/ps] :-341349.24825 35444.90705 109323.69521 kin. ener. [Kcal/mol] : 0.33778 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 572046 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)=-672.873 E(kin)=7166.551 temperature=501.826 | | Etotal =-7839.425 grad(E)=34.692 E(BOND)=2218.316 E(ANGL)=1992.893 | | E(DIHE)=2420.450 E(IMPR)=291.616 E(VDW )=300.670 E(ELEC)=-15116.211 | | E(HARM)=0.000 E(CDIH)=21.763 E(NCS )=0.000 E(NOE )=31.079 | | 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 572196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-717.645 E(kin)=7198.484 temperature=504.062 | | Etotal =-7916.129 grad(E)=35.197 E(BOND)=2260.335 E(ANGL)=1939.134 | | E(DIHE)=2311.596 E(IMPR)=261.987 E(VDW )=240.249 E(ELEC)=-14959.249 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=17.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-689.664 E(kin)=7147.807 temperature=500.513 | | Etotal =-7837.471 grad(E)=35.714 E(BOND)=2246.083 E(ANGL)=2051.233 | | E(DIHE)=2339.491 E(IMPR)=264.694 E(VDW )=247.521 E(ELEC)=-15032.148 | | E(HARM)=0.000 E(CDIH)=20.248 E(NCS )=0.000 E(NOE )=25.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.897 E(kin)=54.140 temperature=3.791 | | Etotal =65.344 grad(E)=0.519 E(BOND)=32.655 E(ANGL)=56.140 | | E(DIHE)=30.259 E(IMPR)=7.485 E(VDW )=11.531 E(ELEC)=35.505 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-684.815 E(kin)=7260.307 temperature=508.391 | | Etotal =-7945.121 grad(E)=35.481 E(BOND)=2247.519 E(ANGL)=2039.511 | | E(DIHE)=2302.923 E(IMPR)=260.882 E(VDW )=217.296 E(ELEC)=-15053.805 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=30.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-679.608 E(kin)=7139.489 temperature=499.931 | | Etotal =-7819.097 grad(E)=35.772 E(BOND)=2249.779 E(ANGL)=2050.127 | | E(DIHE)=2299.971 E(IMPR)=261.722 E(VDW )=207.063 E(ELEC)=-14933.571 | | E(HARM)=0.000 E(CDIH)=16.007 E(NCS )=0.000 E(NOE )=29.804 | | 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)=37.842 E(kin)=52.635 temperature=3.686 | | Etotal =61.439 grad(E)=0.331 E(BOND)=36.707 E(ANGL)=56.957 | | E(DIHE)=12.503 E(IMPR)=6.862 E(VDW )=22.091 E(ELEC)=29.881 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-684.636 E(kin)=7143.648 temperature=500.222 | | Etotal =-7828.284 grad(E)=35.743 E(BOND)=2247.931 E(ANGL)=2050.680 | | E(DIHE)=2319.731 E(IMPR)=263.208 E(VDW )=227.292 E(ELEC)=-14982.860 | | E(HARM)=0.000 E(CDIH)=18.127 E(NCS )=0.000 E(NOE )=27.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=35.810 E(kin)=53.554 temperature=3.750 | | Etotal =64.083 grad(E)=0.436 E(BOND)=34.790 E(ANGL)=56.552 | | E(DIHE)=30.437 E(IMPR)=7.332 E(VDW )=26.827 E(ELEC)=59.212 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=4.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-842.104 E(kin)=7154.388 temperature=500.974 | | Etotal =-7996.493 grad(E)=35.711 E(BOND)=2223.939 E(ANGL)=2045.120 | | E(DIHE)=2313.293 E(IMPR)=256.408 E(VDW )=303.506 E(ELEC)=-15190.476 | | E(HARM)=0.000 E(CDIH)=22.703 E(NCS )=0.000 E(NOE )=29.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-819.998 E(kin)=7157.403 temperature=501.185 | | Etotal =-7977.400 grad(E)=35.592 E(BOND)=2239.194 E(ANGL)=2023.712 | | E(DIHE)=2308.013 E(IMPR)=271.985 E(VDW )=244.381 E(ELEC)=-15111.245 | | E(HARM)=0.000 E(CDIH)=15.236 E(NCS )=0.000 E(NOE )=31.323 | | 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)=41.289 E(kin)=38.038 temperature=2.664 | | Etotal =37.720 grad(E)=0.258 E(BOND)=29.420 E(ANGL)=47.713 | | E(DIHE)=10.813 E(IMPR)=8.348 E(VDW )=37.366 E(ELEC)=45.174 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=4.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-729.757 E(kin)=7148.233 temperature=500.543 | | Etotal =-7877.990 grad(E)=35.693 E(BOND)=2245.019 E(ANGL)=2041.691 | | E(DIHE)=2315.825 E(IMPR)=266.134 E(VDW )=232.989 E(ELEC)=-15025.655 | | E(HARM)=0.000 E(CDIH)=17.164 E(NCS )=0.000 E(NOE )=28.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=74.128 E(kin)=49.360 temperature=3.456 | | Etotal =90.296 grad(E)=0.392 E(BOND)=33.352 E(ANGL)=55.250 | | E(DIHE)=26.213 E(IMPR)=8.729 E(VDW )=31.782 E(ELEC)=81.734 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=4.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-859.220 E(kin)=7146.431 temperature=500.417 | | Etotal =-8005.650 grad(E)=35.596 E(BOND)=2141.517 E(ANGL)=2088.302 | | E(DIHE)=2310.379 E(IMPR)=265.485 E(VDW )=260.956 E(ELEC)=-15106.282 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=23.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-836.521 E(kin)=7142.137 temperature=500.116 | | Etotal =-7978.658 grad(E)=35.573 E(BOND)=2238.934 E(ANGL)=2035.363 | | E(DIHE)=2321.110 E(IMPR)=256.630 E(VDW )=277.694 E(ELEC)=-15150.269 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=28.684 | | 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)=23.616 E(kin)=43.508 temperature=3.047 | | Etotal =51.142 grad(E)=0.410 E(BOND)=30.299 E(ANGL)=38.915 | | E(DIHE)=9.750 E(IMPR)=9.721 E(VDW )=19.227 E(ELEC)=27.002 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=4.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-756.448 E(kin)=7146.709 temperature=500.437 | | Etotal =-7903.157 grad(E)=35.663 E(BOND)=2243.498 E(ANGL)=2040.109 | | E(DIHE)=2317.146 E(IMPR)=263.758 E(VDW )=244.165 E(ELEC)=-15056.808 | | E(HARM)=0.000 E(CDIH)=16.172 E(NCS )=0.000 E(NOE )=28.805 | | 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 200 steps ----------------------- | E(kin)+E(total)=79.987 E(kin)=48.036 temperature=3.364 | | Etotal =93.107 grad(E)=0.400 E(BOND)=32.722 E(ANGL)=51.725 | | E(DIHE)=23.331 E(IMPR)=9.885 E(VDW )=34.996 E(ELEC)=90.024 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=4.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.02033 0.07024 -0.05239 ang. mom. [amu A/ps] :-163213.90905 79833.12176-314488.33913 kin. ener. [Kcal/mol] : 2.31621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-1131.881 E(kin)=6746.661 temperature=472.424 | | Etotal =-7878.542 grad(E)=35.124 E(BOND)=2100.445 E(ANGL)=2150.289 | | E(DIHE)=2310.379 E(IMPR)=371.679 E(VDW )=260.956 E(ELEC)=-15106.282 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=23.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1543.320 E(kin)=6855.602 temperature=480.052 | | Etotal =-8398.921 grad(E)=34.266 E(BOND)=2089.022 E(ANGL)=1962.140 | | E(DIHE)=2291.911 E(IMPR)=293.809 E(VDW )=249.527 E(ELEC)=-15328.275 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=33.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1387.105 E(kin)=6836.941 temperature=478.746 | | Etotal =-8224.046 grad(E)=34.619 E(BOND)=2156.406 E(ANGL)=1985.217 | | E(DIHE)=2304.996 E(IMPR)=316.275 E(VDW )=228.131 E(ELEC)=-15260.802 | | E(HARM)=0.000 E(CDIH)=14.250 E(NCS )=0.000 E(NOE )=31.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.476 E(kin)=59.892 temperature=4.194 | | Etotal =141.246 grad(E)=0.308 E(BOND)=42.287 E(ANGL)=52.824 | | E(DIHE)=9.964 E(IMPR)=16.147 E(VDW )=17.155 E(ELEC)=66.680 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1596.100 E(kin)=6840.467 temperature=478.992 | | Etotal =-8436.566 grad(E)=34.535 E(BOND)=2159.531 E(ANGL)=1907.465 | | E(DIHE)=2300.769 E(IMPR)=267.498 E(VDW )=230.236 E(ELEC)=-15338.172 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=23.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1580.084 E(kin)=6789.975 temperature=475.457 | | Etotal =-8370.059 grad(E)=34.454 E(BOND)=2151.254 E(ANGL)=1916.826 | | E(DIHE)=2302.807 E(IMPR)=294.635 E(VDW )=268.399 E(ELEC)=-15346.702 | | E(HARM)=0.000 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=29.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.057 E(kin)=65.309 temperature=4.573 | | Etotal =83.203 grad(E)=0.229 E(BOND)=36.962 E(ANGL)=36.383 | | E(DIHE)=5.592 E(IMPR)=13.218 E(VDW )=25.029 E(ELEC)=39.221 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=4.958 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1483.595 E(kin)=6813.458 temperature=477.101 | | Etotal =-8297.053 grad(E)=34.536 E(BOND)=2153.830 E(ANGL)=1951.022 | | E(DIHE)=2303.902 E(IMPR)=305.455 E(VDW )=248.265 E(ELEC)=-15303.752 | | E(HARM)=0.000 E(CDIH)=13.842 E(NCS )=0.000 E(NOE )=30.384 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.986 E(kin)=66.915 temperature=4.686 | | Etotal =136.991 grad(E)=0.284 E(BOND)=39.797 E(ANGL)=56.801 | | E(DIHE)=8.153 E(IMPR)=18.297 E(VDW )=29.424 E(ELEC)=69.548 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1563.229 E(kin)=6759.049 temperature=473.291 | | Etotal =-8322.277 grad(E)=34.631 E(BOND)=2176.499 E(ANGL)=1958.661 | | E(DIHE)=2285.460 E(IMPR)=291.040 E(VDW )=295.583 E(ELEC)=-15381.708 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=38.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1611.619 E(kin)=6777.080 temperature=474.554 | | Etotal =-8388.699 grad(E)=34.336 E(BOND)=2136.479 E(ANGL)=1935.622 | | E(DIHE)=2303.366 E(IMPR)=292.305 E(VDW )=242.752 E(ELEC)=-15337.311 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=26.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.211 E(kin)=40.322 temperature=2.824 | | Etotal =48.140 grad(E)=0.199 E(BOND)=35.054 E(ANGL)=30.092 | | E(DIHE)=10.963 E(IMPR)=11.450 E(VDW )=19.874 E(ELEC)=37.533 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=6.513 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1526.269 E(kin)=6801.332 temperature=476.252 | | Etotal =-8327.601 grad(E)=34.470 E(BOND)=2148.047 E(ANGL)=1945.889 | | E(DIHE)=2303.723 E(IMPR)=301.072 E(VDW )=246.427 E(ELEC)=-15314.938 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=29.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.362 E(kin)=61.815 temperature=4.328 | | Etotal =123.085 grad(E)=0.275 E(BOND)=39.145 E(ANGL)=50.054 | | E(DIHE)=9.189 E(IMPR)=17.474 E(VDW )=26.751 E(ELEC)=62.805 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1606.412 E(kin)=6780.740 temperature=474.810 | | Etotal =-8387.152 grad(E)=34.232 E(BOND)=2126.983 E(ANGL)=1935.013 | | E(DIHE)=2303.843 E(IMPR)=279.871 E(VDW )=230.507 E(ELEC)=-15316.621 | | E(HARM)=0.000 E(CDIH)=21.455 E(NCS )=0.000 E(NOE )=31.797 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1607.624 E(kin)=6788.499 temperature=475.354 | | Etotal =-8396.123 grad(E)=34.327 E(BOND)=2140.490 E(ANGL)=1920.661 | | E(DIHE)=2296.784 E(IMPR)=281.643 E(VDW )=289.691 E(ELEC)=-15366.493 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=26.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.135 E(kin)=53.354 temperature=3.736 | | Etotal =61.389 grad(E)=0.274 E(BOND)=39.423 E(ANGL)=43.465 | | E(DIHE)=14.510 E(IMPR)=8.432 E(VDW )=36.280 E(ELEC)=57.715 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=5.245 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1546.608 E(kin)=6798.124 temperature=476.027 | | Etotal =-8344.732 grad(E)=34.434 E(BOND)=2146.158 E(ANGL)=1939.582 | | E(DIHE)=2301.988 E(IMPR)=296.215 E(VDW )=257.243 E(ELEC)=-15327.827 | | E(HARM)=0.000 E(CDIH)=13.341 E(NCS )=0.000 E(NOE )=28.569 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.759 E(kin)=60.070 temperature=4.206 | | Etotal =114.826 grad(E)=0.282 E(BOND)=39.351 E(ANGL)=49.706 | | E(DIHE)=11.180 E(IMPR)=17.820 E(VDW )=34.881 E(ELEC)=65.494 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=5.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.00233 0.02605 -0.00799 ang. mom. [amu A/ps] : 37379.11531 56655.75030 81948.14152 kin. ener. [Kcal/mol] : 0.21411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-1797.206 E(kin)=6459.542 temperature=452.319 | | Etotal =-8256.748 grad(E)=33.846 E(BOND)=2087.648 E(ANGL)=1992.804 | | E(DIHE)=2303.843 E(IMPR)=391.820 E(VDW )=230.507 E(ELEC)=-15316.621 | | E(HARM)=0.000 E(CDIH)=21.455 E(NCS )=0.000 E(NOE )=31.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2286.902 E(kin)=6458.748 temperature=452.263 | | Etotal =-8745.650 grad(E)=33.393 E(BOND)=2058.186 E(ANGL)=1820.876 | | E(DIHE)=2291.863 E(IMPR)=321.498 E(VDW )=225.382 E(ELEC)=-15496.669 | | E(HARM)=0.000 E(CDIH)=10.452 E(NCS )=0.000 E(NOE )=22.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2089.390 E(kin)=6486.616 temperature=454.215 | | Etotal =-8576.006 grad(E)=33.778 E(BOND)=2093.144 E(ANGL)=1842.546 | | E(DIHE)=2288.164 E(IMPR)=326.730 E(VDW )=245.541 E(ELEC)=-15407.886 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=22.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.134 E(kin)=53.361 temperature=3.737 | | Etotal =156.011 grad(E)=0.325 E(BOND)=40.500 E(ANGL)=52.386 | | E(DIHE)=8.188 E(IMPR)=19.213 E(VDW )=23.351 E(ELEC)=66.894 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=5.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2360.205 E(kin)=6520.060 temperature=456.556 | | Etotal =-8880.264 grad(E)=33.502 E(BOND)=2042.947 E(ANGL)=1803.641 | | E(DIHE)=2298.891 E(IMPR)=301.835 E(VDW )=308.320 E(ELEC)=-15675.771 | | E(HARM)=0.000 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=29.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2314.208 E(kin)=6437.852 temperature=450.800 | | Etotal =-8752.060 grad(E)=33.561 E(BOND)=2070.421 E(ANGL)=1800.533 | | E(DIHE)=2291.971 E(IMPR)=315.548 E(VDW )=268.254 E(ELEC)=-15535.150 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=22.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.878 E(kin)=37.906 temperature=2.654 | | Etotal =48.950 grad(E)=0.197 E(BOND)=26.035 E(ANGL)=18.451 | | E(DIHE)=8.184 E(IMPR)=14.771 E(VDW )=34.884 E(ELEC)=59.727 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=5.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2201.799 E(kin)=6462.234 temperature=452.507 | | Etotal =-8664.033 grad(E)=33.670 E(BOND)=2081.782 E(ANGL)=1821.540 | | E(DIHE)=2290.068 E(IMPR)=321.139 E(VDW )=256.898 E(ELEC)=-15471.518 | | E(HARM)=0.000 E(CDIH)=13.613 E(NCS )=0.000 E(NOE )=22.446 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.823 E(kin)=52.313 temperature=3.663 | | Etotal =145.315 grad(E)=0.290 E(BOND)=35.890 E(ANGL)=44.538 | | E(DIHE)=8.404 E(IMPR)=18.026 E(VDW )=31.781 E(ELEC)=89.834 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2406.703 E(kin)=6442.000 temperature=451.090 | | Etotal =-8848.703 grad(E)=33.532 E(BOND)=2070.032 E(ANGL)=1840.700 | | E(DIHE)=2276.338 E(IMPR)=321.274 E(VDW )=296.715 E(ELEC)=-15687.873 | | E(HARM)=0.000 E(CDIH)=16.817 E(NCS )=0.000 E(NOE )=17.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2389.521 E(kin)=6430.355 temperature=450.275 | | Etotal =-8819.876 grad(E)=33.471 E(BOND)=2069.788 E(ANGL)=1831.893 | | E(DIHE)=2293.817 E(IMPR)=322.289 E(VDW )=331.040 E(ELEC)=-15709.292 | | E(HARM)=0.000 E(CDIH)=14.267 E(NCS )=0.000 E(NOE )=26.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.528 E(kin)=37.902 temperature=2.654 | | Etotal =43.744 grad(E)=0.149 E(BOND)=25.383 E(ANGL)=17.006 | | E(DIHE)=12.885 E(IMPR)=14.416 E(VDW )=35.610 E(ELEC)=29.789 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=4.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2264.373 E(kin)=6451.608 temperature=451.763 | | Etotal =-8715.981 grad(E)=33.604 E(BOND)=2077.784 E(ANGL)=1824.991 | | E(DIHE)=2291.318 E(IMPR)=321.522 E(VDW )=281.612 E(ELEC)=-15550.776 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=23.738 | | 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 150 steps ----------------------- | E(kin)+E(total)=162.527 E(kin)=50.290 temperature=3.521 | | Etotal =141.819 grad(E)=0.268 E(BOND)=33.249 E(ANGL)=37.982 | | E(DIHE)=10.274 E(IMPR)=16.917 E(VDW )=48.141 E(ELEC)=135.054 | | E(HARM)=0.000 E(CDIH)=4.300 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 | ------------------------------------------------------------------------------- NBONDS: found 575987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2466.787 E(kin)=6467.496 temperature=452.876 | | Etotal =-8934.283 grad(E)=32.893 E(BOND)=2017.014 E(ANGL)=1840.008 | | E(DIHE)=2306.166 E(IMPR)=301.564 E(VDW )=418.335 E(ELEC)=-15858.276 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=32.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2446.226 E(kin)=6433.318 temperature=450.483 | | Etotal =-8879.544 grad(E)=33.394 E(BOND)=2071.988 E(ANGL)=1821.483 | | E(DIHE)=2286.642 E(IMPR)=305.902 E(VDW )=347.690 E(ELEC)=-15753.986 | | E(HARM)=0.000 E(CDIH)=13.291 E(NCS )=0.000 E(NOE )=27.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.723 E(kin)=48.740 temperature=3.413 | | Etotal =59.723 grad(E)=0.271 E(BOND)=39.402 E(ANGL)=44.319 | | E(DIHE)=7.702 E(IMPR)=10.182 E(VDW )=39.226 E(ELEC)=58.794 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=8.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2309.836 E(kin)=6447.035 temperature=451.443 | | Etotal =-8756.872 grad(E)=33.551 E(BOND)=2076.335 E(ANGL)=1824.114 | | E(DIHE)=2290.149 E(IMPR)=317.617 E(VDW )=298.131 E(ELEC)=-15601.579 | | E(HARM)=0.000 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=24.665 | | 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)=162.563 E(kin)=50.532 temperature=3.538 | | Etotal =144.887 grad(E)=0.284 E(BOND)=34.979 E(ANGL)=39.691 | | E(DIHE)=9.904 E(IMPR)=16.921 E(VDW )=54.236 E(ELEC)=149.287 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=6.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.08120 0.04136 -0.03286 ang. mom. [amu A/ps] : 111540.82955-186606.61867 -10056.70781 kin. ener. [Kcal/mol] : 2.68603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-2719.246 E(kin)=6074.857 temperature=425.382 | | Etotal =-8794.103 grad(E)=32.586 E(BOND)=1979.442 E(ANGL)=1897.134 | | E(DIHE)=2306.166 E(IMPR)=422.190 E(VDW )=418.335 E(ELEC)=-15858.276 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=32.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2940.263 E(kin)=6061.472 temperature=424.445 | | Etotal =-9001.735 grad(E)=32.592 E(BOND)=1969.492 E(ANGL)=1831.478 | | E(DIHE)=2266.698 E(IMPR)=379.618 E(VDW )=294.769 E(ELEC)=-15773.181 | | E(HARM)=0.000 E(CDIH)=12.385 E(NCS )=0.000 E(NOE )=17.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2863.679 E(kin)=6096.871 temperature=426.923 | | Etotal =-8960.550 grad(E)=32.562 E(BOND)=1995.667 E(ANGL)=1800.380 | | E(DIHE)=2298.078 E(IMPR)=375.421 E(VDW )=353.757 E(ELEC)=-15822.382 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=25.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.796 E(kin)=46.803 temperature=3.277 | | Etotal =96.046 grad(E)=0.297 E(BOND)=35.161 E(ANGL)=38.125 | | E(DIHE)=19.837 E(IMPR)=18.928 E(VDW )=50.979 E(ELEC)=23.606 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=6.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3099.733 E(kin)=6055.370 temperature=424.017 | | Etotal =-9155.103 grad(E)=32.960 E(BOND)=2002.591 E(ANGL)=1758.331 | | E(DIHE)=2256.804 E(IMPR)=354.417 E(VDW )=339.109 E(ELEC)=-15910.471 | | E(HARM)=0.000 E(CDIH)=19.484 E(NCS )=0.000 E(NOE )=24.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3002.711 E(kin)=6090.233 temperature=426.459 | | Etotal =-9092.943 grad(E)=32.400 E(BOND)=1988.746 E(ANGL)=1762.179 | | E(DIHE)=2278.685 E(IMPR)=353.520 E(VDW )=309.898 E(ELEC)=-15826.980 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=24.757 | | 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)=54.132 E(kin)=30.767 temperature=2.154 | | Etotal =67.804 grad(E)=0.241 E(BOND)=28.457 E(ANGL)=28.018 | | E(DIHE)=9.256 E(IMPR)=6.483 E(VDW )=26.515 E(ELEC)=61.333 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2933.195 E(kin)=6093.552 temperature=426.691 | | Etotal =-9026.747 grad(E)=32.481 E(BOND)=1992.207 E(ANGL)=1781.280 | | E(DIHE)=2288.382 E(IMPR)=364.470 E(VDW )=331.827 E(ELEC)=-15824.681 | | E(HARM)=0.000 E(CDIH)=14.864 E(NCS )=0.000 E(NOE )=24.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.260 E(kin)=39.744 temperature=2.783 | | Etotal =106.269 grad(E)=0.282 E(BOND)=32.172 E(ANGL)=38.524 | | E(DIHE)=18.265 E(IMPR)=17.890 E(VDW )=46.172 E(ELEC)=46.527 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=5.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3156.815 E(kin)=6140.878 temperature=430.005 | | Etotal =-9297.694 grad(E)=32.298 E(BOND)=1927.573 E(ANGL)=1735.259 | | E(DIHE)=2285.289 E(IMPR)=335.961 E(VDW )=346.564 E(ELEC)=-15961.461 | | E(HARM)=0.000 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=19.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3131.653 E(kin)=6078.228 temperature=425.618 | | Etotal =-9209.881 grad(E)=32.265 E(BOND)=1974.462 E(ANGL)=1713.893 | | E(DIHE)=2276.614 E(IMPR)=343.271 E(VDW )=331.829 E(ELEC)=-15890.237 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=25.373 | | 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)=11.747 E(kin)=46.248 temperature=3.238 | | Etotal =48.026 grad(E)=0.323 E(BOND)=32.816 E(ANGL)=25.852 | | E(DIHE)=11.258 E(IMPR)=11.291 E(VDW )=35.224 E(ELEC)=59.201 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=3.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2999.348 E(kin)=6088.444 temperature=426.333 | | Etotal =-9087.791 grad(E)=32.409 E(BOND)=1986.292 E(ANGL)=1758.817 | | E(DIHE)=2284.459 E(IMPR)=357.404 E(VDW )=331.828 E(ELEC)=-15846.533 | | E(HARM)=0.000 E(CDIH)=14.881 E(NCS )=0.000 E(NOE )=25.060 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.219 E(kin)=42.640 temperature=2.986 | | Etotal =125.501 grad(E)=0.313 E(BOND)=33.451 E(ANGL)=47.130 | | E(DIHE)=17.188 E(IMPR)=18.861 E(VDW )=42.835 E(ELEC)=59.720 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=5.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3234.957 E(kin)=6016.446 temperature=421.292 | | Etotal =-9251.403 grad(E)=32.222 E(BOND)=2005.710 E(ANGL)=1731.221 | | E(DIHE)=2275.056 E(IMPR)=355.219 E(VDW )=425.445 E(ELEC)=-16081.782 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=21.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3232.802 E(kin)=6075.253 temperature=425.410 | | Etotal =-9308.055 grad(E)=32.137 E(BOND)=1965.932 E(ANGL)=1710.621 | | E(DIHE)=2276.010 E(IMPR)=331.866 E(VDW )=352.099 E(ELEC)=-15981.991 | | E(HARM)=0.000 E(CDIH)=13.038 E(NCS )=0.000 E(NOE )=24.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.318 E(kin)=39.121 temperature=2.739 | | Etotal =42.633 grad(E)=0.191 E(BOND)=25.172 E(ANGL)=19.660 | | E(DIHE)=8.237 E(IMPR)=14.786 E(VDW )=44.023 E(ELEC)=62.255 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=5.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3057.711 E(kin)=6085.146 temperature=426.102 | | Etotal =-9142.857 grad(E)=32.341 E(BOND)=1981.202 E(ANGL)=1746.768 | | E(DIHE)=2282.347 E(IMPR)=351.020 E(VDW )=336.896 E(ELEC)=-15880.398 | | E(HARM)=0.000 E(CDIH)=14.420 E(NCS )=0.000 E(NOE )=24.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.342 E(kin)=42.177 temperature=2.953 | | Etotal =146.164 grad(E)=0.311 E(BOND)=32.793 E(ANGL)=46.884 | | E(DIHE)=15.872 E(IMPR)=21.065 E(VDW )=44.019 E(ELEC)=84.168 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=5.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.04526 0.01202 0.00793 ang. mom. [amu A/ps] : 151146.77520-106917.68069 134350.57510 kin. ener. [Kcal/mol] : 0.64583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-3318.652 E(kin)=5779.339 temperature=404.689 | | Etotal =-9097.991 grad(E)=31.956 E(BOND)=1966.677 E(ANGL)=1781.578 | | E(DIHE)=2275.056 E(IMPR)=497.306 E(VDW )=425.445 E(ELEC)=-16081.782 | | E(HARM)=0.000 E(CDIH)=15.861 E(NCS )=0.000 E(NOE )=21.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3748.297 E(kin)=5685.296 temperature=398.104 | | Etotal =-9433.593 grad(E)=31.501 E(BOND)=1854.505 E(ANGL)=1699.051 | | E(DIHE)=2296.675 E(IMPR)=354.137 E(VDW )=246.328 E(ELEC)=-15921.414 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=29.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3631.020 E(kin)=5762.781 temperature=403.529 | | Etotal =-9393.801 grad(E)=31.396 E(BOND)=1911.286 E(ANGL)=1644.011 | | E(DIHE)=2293.089 E(IMPR)=394.527 E(VDW )=301.437 E(ELEC)=-15971.952 | | E(HARM)=0.000 E(CDIH)=11.495 E(NCS )=0.000 E(NOE )=22.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.995 E(kin)=60.768 temperature=4.255 | | Etotal =100.032 grad(E)=0.361 E(BOND)=33.523 E(ANGL)=44.161 | | E(DIHE)=7.222 E(IMPR)=33.711 E(VDW )=52.135 E(ELEC)=50.785 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=3.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3736.326 E(kin)=5701.001 temperature=399.203 | | Etotal =-9437.327 grad(E)=31.559 E(BOND)=1860.798 E(ANGL)=1641.636 | | E(DIHE)=2268.362 E(IMPR)=356.189 E(VDW )=291.751 E(ELEC)=-15894.675 | | E(HARM)=0.000 E(CDIH)=12.705 E(NCS )=0.000 E(NOE )=25.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3732.459 E(kin)=5712.801 temperature=400.030 | | Etotal =-9445.260 grad(E)=31.286 E(BOND)=1899.626 E(ANGL)=1611.294 | | E(DIHE)=2284.148 E(IMPR)=348.248 E(VDW )=269.529 E(ELEC)=-15897.243 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=27.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.909 E(kin)=42.016 temperature=2.942 | | Etotal =45.480 grad(E)=0.376 E(BOND)=29.392 E(ANGL)=30.597 | | E(DIHE)=14.881 E(IMPR)=15.663 E(VDW )=18.486 E(ELEC)=25.607 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=3.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3681.740 E(kin)=5737.791 temperature=401.779 | | Etotal =-9419.531 grad(E)=31.341 E(BOND)=1905.456 E(ANGL)=1627.653 | | E(DIHE)=2288.618 E(IMPR)=371.388 E(VDW )=285.483 E(ELEC)=-15934.597 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=25.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.361 E(kin)=57.910 temperature=4.055 | | Etotal =81.850 grad(E)=0.373 E(BOND)=32.060 E(ANGL)=41.362 | | E(DIHE)=12.521 E(IMPR)=35.019 E(VDW )=42.243 E(ELEC)=54.889 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=4.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3809.788 E(kin)=5706.170 temperature=399.565 | | Etotal =-9515.958 grad(E)=30.988 E(BOND)=1867.172 E(ANGL)=1688.060 | | E(DIHE)=2291.088 E(IMPR)=338.392 E(VDW )=330.866 E(ELEC)=-16058.968 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=17.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3772.208 E(kin)=5720.176 temperature=400.546 | | Etotal =-9492.383 grad(E)=31.121 E(BOND)=1883.119 E(ANGL)=1633.614 | | E(DIHE)=2283.311 E(IMPR)=372.169 E(VDW )=327.837 E(ELEC)=-16028.501 | | E(HARM)=0.000 E(CDIH)=12.939 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.942 E(kin)=27.712 temperature=1.941 | | Etotal =40.379 grad(E)=0.259 E(BOND)=23.392 E(ANGL)=25.670 | | E(DIHE)=12.075 E(IMPR)=15.784 E(VDW )=14.244 E(ELEC)=40.550 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=4.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3711.896 E(kin)=5731.919 temperature=401.368 | | Etotal =-9443.815 grad(E)=31.268 E(BOND)=1898.010 E(ANGL)=1629.640 | | E(DIHE)=2286.849 E(IMPR)=371.648 E(VDW )=299.601 E(ELEC)=-15965.898 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=24.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.182 E(kin)=50.603 temperature=3.543 | | Etotal =78.672 grad(E)=0.354 E(BOND)=31.281 E(ANGL)=36.987 | | E(DIHE)=12.625 E(IMPR)=30.012 E(VDW )=40.693 E(ELEC)=67.202 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=4.394 | | 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 581501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3854.229 E(kin)=5728.094 temperature=401.100 | | Etotal =-9582.323 grad(E)=31.264 E(BOND)=1929.114 E(ANGL)=1620.735 | | E(DIHE)=2286.169 E(IMPR)=330.009 E(VDW )=415.102 E(ELEC)=-16204.830 | | E(HARM)=0.000 E(CDIH)=12.282 E(NCS )=0.000 E(NOE )=29.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3839.450 E(kin)=5719.788 temperature=400.519 | | Etotal =-9559.238 grad(E)=31.032 E(BOND)=1889.607 E(ANGL)=1641.277 | | E(DIHE)=2295.755 E(IMPR)=343.283 E(VDW )=402.091 E(ELEC)=-16168.737 | | E(HARM)=0.000 E(CDIH)=13.134 E(NCS )=0.000 E(NOE )=24.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.068 E(kin)=37.974 temperature=2.659 | | Etotal =39.901 grad(E)=0.164 E(BOND)=34.926 E(ANGL)=32.964 | | E(DIHE)=7.674 E(IMPR)=10.294 E(VDW )=47.179 E(ELEC)=44.379 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=4.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3743.784 E(kin)=5728.886 temperature=401.156 | | Etotal =-9472.671 grad(E)=31.209 E(BOND)=1895.910 E(ANGL)=1632.549 | | E(DIHE)=2289.076 E(IMPR)=364.557 E(VDW )=325.224 E(ELEC)=-16016.608 | | E(HARM)=0.000 E(CDIH)=12.203 E(NCS )=0.000 E(NOE )=24.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.047 E(kin)=48.048 temperature=3.364 | | Etotal =86.821 grad(E)=0.334 E(BOND)=32.436 E(ANGL)=36.375 | | E(DIHE)=12.212 E(IMPR)=29.204 E(VDW )=61.383 E(ELEC)=107.675 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=4.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.03129 0.02192 0.03866 ang. mom. [amu A/ps] :-224270.92129-202346.05992 45089.63593 kin. ener. [Kcal/mol] : 0.84563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-4000.813 E(kin)=5433.928 temperature=380.502 | | Etotal =-9434.741 grad(E)=31.118 E(BOND)=1894.499 E(ANGL)=1670.929 | | E(DIHE)=2286.169 E(IMPR)=462.012 E(VDW )=415.102 E(ELEC)=-16204.830 | | E(HARM)=0.000 E(CDIH)=12.282 E(NCS )=0.000 E(NOE )=29.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4507.951 E(kin)=5378.908 temperature=376.649 | | Etotal =-9886.859 grad(E)=30.531 E(BOND)=1813.615 E(ANGL)=1552.010 | | E(DIHE)=2286.146 E(IMPR)=339.126 E(VDW )=364.278 E(ELEC)=-16269.977 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=22.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4310.230 E(kin)=5417.294 temperature=379.337 | | Etotal =-9727.524 grad(E)=30.683 E(BOND)=1857.271 E(ANGL)=1573.278 | | E(DIHE)=2289.843 E(IMPR)=362.736 E(VDW )=385.388 E(ELEC)=-16230.776 | | E(HARM)=0.000 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=23.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.437 E(kin)=47.086 temperature=3.297 | | Etotal =155.974 grad(E)=0.343 E(BOND)=37.754 E(ANGL)=51.464 | | E(DIHE)=9.109 E(IMPR)=32.831 E(VDW )=21.003 E(ELEC)=50.749 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=3.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4637.787 E(kin)=5376.730 temperature=376.497 | | Etotal =-10014.518 grad(E)=30.251 E(BOND)=1837.035 E(ANGL)=1512.726 | | E(DIHE)=2283.733 E(IMPR)=337.931 E(VDW )=406.898 E(ELEC)=-16433.807 | | E(HARM)=0.000 E(CDIH)=19.711 E(NCS )=0.000 E(NOE )=21.256 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4574.801 E(kin)=5370.808 temperature=376.082 | | Etotal =-9945.609 grad(E)=30.323 E(BOND)=1830.459 E(ANGL)=1522.802 | | E(DIHE)=2286.730 E(IMPR)=348.280 E(VDW )=413.339 E(ELEC)=-16385.172 | | E(HARM)=0.000 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=25.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.458 E(kin)=28.431 temperature=1.991 | | Etotal =42.578 grad(E)=0.153 E(BOND)=30.027 E(ANGL)=23.753 | | E(DIHE)=10.402 E(IMPR)=10.882 E(VDW )=26.069 E(ELEC)=36.772 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4442.516 E(kin)=5394.051 temperature=377.710 | | Etotal =-9836.567 grad(E)=30.503 E(BOND)=1843.865 E(ANGL)=1548.040 | | E(DIHE)=2288.286 E(IMPR)=355.508 E(VDW )=399.363 E(ELEC)=-16307.974 | | E(HARM)=0.000 E(CDIH)=12.007 E(NCS )=0.000 E(NOE )=24.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.891 E(kin)=45.310 temperature=3.173 | | Etotal =157.989 grad(E)=0.321 E(BOND)=36.650 E(ANGL)=47.364 | | E(DIHE)=9.900 E(IMPR)=25.503 E(VDW )=27.490 E(ELEC)=89.013 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=4.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4716.704 E(kin)=5311.306 temperature=371.916 | | Etotal =-10028.011 grad(E)=29.946 E(BOND)=1816.089 E(ANGL)=1517.587 | | E(DIHE)=2280.674 E(IMPR)=337.903 E(VDW )=442.062 E(ELEC)=-16459.183 | | E(HARM)=0.000 E(CDIH)=11.970 E(NCS )=0.000 E(NOE )=24.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4684.702 E(kin)=5362.981 temperature=375.534 | | Etotal =-10047.683 grad(E)=30.119 E(BOND)=1800.345 E(ANGL)=1503.612 | | E(DIHE)=2279.189 E(IMPR)=334.641 E(VDW )=436.938 E(ELEC)=-16442.437 | | E(HARM)=0.000 E(CDIH)=13.490 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.410 E(kin)=35.258 temperature=2.469 | | Etotal =35.432 grad(E)=0.120 E(BOND)=30.986 E(ANGL)=27.763 | | E(DIHE)=7.508 E(IMPR)=7.513 E(VDW )=23.351 E(ELEC)=20.285 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=4.314 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4523.244 E(kin)=5383.694 temperature=376.984 | | Etotal =-9906.939 grad(E)=30.375 E(BOND)=1829.358 E(ANGL)=1533.231 | | E(DIHE)=2285.254 E(IMPR)=348.552 E(VDW )=411.888 E(ELEC)=-16352.795 | | E(HARM)=0.000 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=25.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.126 E(kin)=44.694 temperature=3.130 | | Etotal =164.205 grad(E)=0.326 E(BOND)=40.452 E(ANGL)=46.809 | | E(DIHE)=10.125 E(IMPR)=23.434 E(VDW )=31.612 E(ELEC)=97.146 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=4.462 | | 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 583721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4612.209 E(kin)=5427.488 temperature=380.051 | | Etotal =-10039.697 grad(E)=30.171 E(BOND)=1795.403 E(ANGL)=1552.413 | | E(DIHE)=2294.142 E(IMPR)=334.715 E(VDW )=389.848 E(ELEC)=-16442.824 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=23.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4636.030 E(kin)=5345.470 temperature=374.308 | | Etotal =-9981.500 grad(E)=30.178 E(BOND)=1814.581 E(ANGL)=1529.297 | | E(DIHE)=2290.223 E(IMPR)=364.670 E(VDW )=415.564 E(ELEC)=-16432.141 | | E(HARM)=0.000 E(CDIH)=11.951 E(NCS )=0.000 E(NOE )=24.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.710 E(kin)=25.729 temperature=1.802 | | Etotal =27.171 grad(E)=0.149 E(BOND)=22.508 E(ANGL)=31.040 | | E(DIHE)=10.105 E(IMPR)=11.594 E(VDW )=13.355 E(ELEC)=24.302 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=4.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4551.441 E(kin)=5374.138 temperature=376.315 | | Etotal =-9925.579 grad(E)=30.326 E(BOND)=1825.664 E(ANGL)=1532.247 | | E(DIHE)=2286.496 E(IMPR)=352.582 E(VDW )=412.807 E(ELEC)=-16372.632 | | E(HARM)=0.000 E(CDIH)=12.364 E(NCS )=0.000 E(NOE )=24.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.821 E(kin)=44.018 temperature=3.082 | | Etotal =146.456 grad(E)=0.304 E(BOND)=37.348 E(ANGL)=43.441 | | E(DIHE)=10.346 E(IMPR)=22.230 E(VDW )=28.224 E(ELEC)=91.685 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.02745 0.01285 -0.03989 ang. mom. [amu A/ps] : 240132.62662 143336.64700 46567.76695 kin. ener. [Kcal/mol] : 0.71859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4906.195 E(kin)=4983.086 temperature=348.932 | | Etotal =-9889.281 grad(E)=30.140 E(BOND)=1763.990 E(ANGL)=1600.355 | | E(DIHE)=2294.142 E(IMPR)=468.601 E(VDW )=389.848 E(ELEC)=-16442.824 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=23.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5295.752 E(kin)=5004.942 temperature=350.463 | | Etotal =-10300.694 grad(E)=29.576 E(BOND)=1751.592 E(ANGL)=1503.203 | | E(DIHE)=2293.178 E(IMPR)=336.985 E(VDW )=402.668 E(ELEC)=-16619.556 | | E(HARM)=0.000 E(CDIH)=8.233 E(NCS )=0.000 E(NOE )=23.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5161.753 E(kin)=5046.775 temperature=353.392 | | Etotal =-10208.529 grad(E)=29.315 E(BOND)=1728.116 E(ANGL)=1484.375 | | E(DIHE)=2302.291 E(IMPR)=355.754 E(VDW )=421.489 E(ELEC)=-16539.858 | | E(HARM)=0.000 E(CDIH)=10.011 E(NCS )=0.000 E(NOE )=29.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.837 E(kin)=47.553 temperature=3.330 | | Etotal =87.386 grad(E)=0.300 E(BOND)=26.511 E(ANGL)=33.375 | | E(DIHE)=7.898 E(IMPR)=33.403 E(VDW )=16.742 E(ELEC)=39.816 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=4.065 | | 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 584960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5473.869 E(kin)=4992.237 temperature=349.573 | | Etotal =-10466.106 grad(E)=28.950 E(BOND)=1685.128 E(ANGL)=1502.767 | | E(DIHE)=2283.428 E(IMPR)=359.170 E(VDW )=474.378 E(ELEC)=-16802.132 | | E(HARM)=0.000 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=17.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5439.521 E(kin)=5018.826 temperature=351.435 | | Etotal =-10458.347 grad(E)=28.899 E(BOND)=1690.644 E(ANGL)=1445.361 | | E(DIHE)=2289.937 E(IMPR)=340.074 E(VDW )=420.257 E(ELEC)=-16683.784 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=24.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.175 E(kin)=43.870 temperature=3.072 | | Etotal =39.916 grad(E)=0.218 E(BOND)=27.477 E(ANGL)=27.686 | | E(DIHE)=8.350 E(IMPR)=24.449 E(VDW )=24.575 E(ELEC)=59.067 | | E(HARM)=0.000 E(CDIH)=3.366 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 100 steps ----------------------------- | E(kin)+E(total)=-5300.637 E(kin)=5032.801 temperature=352.414 | | Etotal =-10333.438 grad(E)=29.107 E(BOND)=1709.380 E(ANGL)=1464.868 | | E(DIHE)=2296.114 E(IMPR)=347.914 E(VDW )=420.873 E(ELEC)=-16611.821 | | E(HARM)=0.000 E(CDIH)=12.181 E(NCS )=0.000 E(NOE )=27.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.394 E(kin)=47.835 temperature=3.350 | | Etotal =142.187 grad(E)=0.335 E(BOND)=32.863 E(ANGL)=36.342 | | E(DIHE)=10.208 E(IMPR)=30.302 E(VDW )=21.035 E(ELEC)=87.840 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5476.293 E(kin)=5048.677 temperature=353.525 | | Etotal =-10524.970 grad(E)=28.698 E(BOND)=1651.555 E(ANGL)=1454.816 | | E(DIHE)=2297.680 E(IMPR)=330.356 E(VDW )=540.664 E(ELEC)=-16832.154 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=24.216 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5524.677 E(kin)=5000.019 temperature=350.118 | | Etotal =-10524.696 grad(E)=28.760 E(BOND)=1693.623 E(ANGL)=1435.897 | | E(DIHE)=2288.845 E(IMPR)=336.148 E(VDW )=500.250 E(ELEC)=-16816.836 | | E(HARM)=0.000 E(CDIH)=12.104 E(NCS )=0.000 E(NOE )=25.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.818 E(kin)=38.132 temperature=2.670 | | Etotal =40.946 grad(E)=0.152 E(BOND)=26.267 E(ANGL)=21.263 | | E(DIHE)=7.629 E(IMPR)=13.121 E(VDW )=26.696 E(ELEC)=26.060 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=5.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5375.317 E(kin)=5021.874 temperature=351.648 | | Etotal =-10397.191 grad(E)=28.991 E(BOND)=1704.128 E(ANGL)=1455.211 | | E(DIHE)=2293.691 E(IMPR)=343.992 E(VDW )=447.332 E(ELEC)=-16680.159 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=26.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.221 E(kin)=47.423 temperature=3.321 | | Etotal =148.882 grad(E)=0.330 E(BOND)=31.704 E(ANGL)=34.896 | | E(DIHE)=10.031 E(IMPR)=26.463 E(VDW )=43.963 E(ELEC)=121.287 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=5.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5574.223 E(kin)=5011.032 temperature=350.889 | | Etotal =-10585.255 grad(E)=28.694 E(BOND)=1673.697 E(ANGL)=1442.179 | | E(DIHE)=2297.121 E(IMPR)=314.918 E(VDW )=521.747 E(ELEC)=-16872.200 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=23.427 | | 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)=-5534.133 E(kin)=5010.055 temperature=350.821 | | Etotal =-10544.189 grad(E)=28.784 E(BOND)=1692.761 E(ANGL)=1432.706 | | E(DIHE)=2288.554 E(IMPR)=329.275 E(VDW )=528.944 E(ELEC)=-16852.252 | | E(HARM)=0.000 E(CDIH)=12.469 E(NCS )=0.000 E(NOE )=23.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.085 E(kin)=30.538 temperature=2.138 | | Etotal =38.756 grad(E)=0.163 E(BOND)=29.562 E(ANGL)=21.450 | | E(DIHE)=11.211 E(IMPR)=14.407 E(VDW )=22.033 E(ELEC)=20.932 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=2.115 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5415.021 E(kin)=5018.919 temperature=351.442 | | Etotal =-10433.940 grad(E)=28.939 E(BOND)=1701.286 E(ANGL)=1449.585 | | E(DIHE)=2292.407 E(IMPR)=340.313 E(VDW )=467.735 E(ELEC)=-16723.182 | | E(HARM)=0.000 E(CDIH)=12.233 E(NCS )=0.000 E(NOE )=25.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.316 E(kin)=44.114 temperature=3.089 | | Etotal =145.091 grad(E)=0.311 E(BOND)=31.568 E(ANGL)=33.515 | | E(DIHE)=10.575 E(IMPR)=24.854 E(VDW )=53.101 E(ELEC)=129.211 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=4.965 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.00485 -0.02817 -0.02181 ang. mom. [amu A/ps] : 166012.27263 57664.57585 97312.09977 kin. ener. [Kcal/mol] : 0.37013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-5771.480 E(kin)=4670.848 temperature=327.069 | | Etotal =-10442.329 grad(E)=28.773 E(BOND)=1646.042 E(ANGL)=1486.793 | | E(DIHE)=2297.121 E(IMPR)=440.885 E(VDW )=521.747 E(ELEC)=-16872.200 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=23.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6226.626 E(kin)=4609.345 temperature=322.762 | | Etotal =-10835.971 grad(E)=28.275 E(BOND)=1603.010 E(ANGL)=1414.400 | | E(DIHE)=2285.651 E(IMPR)=327.685 E(VDW )=632.864 E(ELEC)=-17133.588 | | E(HARM)=0.000 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=25.738 | | 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)=-6069.347 E(kin)=4696.620 temperature=328.873 | | Etotal =-10765.967 grad(E)=28.185 E(BOND)=1622.661 E(ANGL)=1387.967 | | E(DIHE)=2290.120 E(IMPR)=333.391 E(VDW )=574.888 E(ELEC)=-17011.967 | | E(HARM)=0.000 E(CDIH)=13.125 E(NCS )=0.000 E(NOE )=23.848 | | 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)=151.858 E(kin)=55.326 temperature=3.874 | | Etotal =131.320 grad(E)=0.402 E(BOND)=32.866 E(ANGL)=40.147 | | E(DIHE)=6.193 E(IMPR)=26.403 E(VDW )=45.039 E(ELEC)=98.185 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=3.734 | | 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 593518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6358.099 E(kin)=4597.694 temperature=321.946 | | Etotal =-10955.793 grad(E)=28.272 E(BOND)=1584.250 E(ANGL)=1378.709 | | E(DIHE)=2273.024 E(IMPR)=327.351 E(VDW )=535.536 E(ELEC)=-17095.193 | | E(HARM)=0.000 E(CDIH)=17.508 E(NCS )=0.000 E(NOE )=23.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6316.522 E(kin)=4657.441 temperature=326.130 | | Etotal =-10973.963 grad(E)=27.815 E(BOND)=1593.874 E(ANGL)=1364.525 | | E(DIHE)=2274.960 E(IMPR)=323.683 E(VDW )=537.370 E(ELEC)=-17105.598 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=25.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.789 E(kin)=37.141 temperature=2.601 | | Etotal =46.559 grad(E)=0.275 E(BOND)=27.826 E(ANGL)=25.140 | | E(DIHE)=10.804 E(IMPR)=12.090 E(VDW )=54.172 E(ELEC)=48.341 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=3.195 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6192.934 E(kin)=4677.031 temperature=327.501 | | Etotal =-10869.965 grad(E)=28.000 E(BOND)=1608.267 E(ANGL)=1376.246 | | E(DIHE)=2282.540 E(IMPR)=328.537 E(VDW )=556.129 E(ELEC)=-17058.783 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=24.527 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.492 E(kin)=51.029 temperature=3.573 | | Etotal =143.255 grad(E)=0.391 E(BOND)=33.681 E(ANGL)=35.486 | | E(DIHE)=11.619 E(IMPR)=21.100 E(VDW )=53.231 E(ELEC)=90.445 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=3.541 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6443.099 E(kin)=4649.984 temperature=325.608 | | Etotal =-11093.083 grad(E)=27.680 E(BOND)=1593.474 E(ANGL)=1323.912 | | E(DIHE)=2282.150 E(IMPR)=330.499 E(VDW )=585.839 E(ELEC)=-17247.994 | | E(HARM)=0.000 E(CDIH)=13.344 E(NCS )=0.000 E(NOE )=25.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6437.277 E(kin)=4652.316 temperature=325.771 | | Etotal =-11089.593 grad(E)=27.655 E(BOND)=1588.400 E(ANGL)=1338.881 | | E(DIHE)=2269.569 E(IMPR)=310.941 E(VDW )=545.661 E(ELEC)=-17186.505 | | E(HARM)=0.000 E(CDIH)=16.585 E(NCS )=0.000 E(NOE )=26.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.479 E(kin)=37.859 temperature=2.651 | | Etotal =41.779 grad(E)=0.382 E(BOND)=27.553 E(ANGL)=25.757 | | E(DIHE)=5.672 E(IMPR)=15.137 E(VDW )=20.532 E(ELEC)=30.900 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=2.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6274.382 E(kin)=4668.792 temperature=326.925 | | Etotal =-10943.174 grad(E)=27.885 E(BOND)=1601.645 E(ANGL)=1363.791 | | E(DIHE)=2278.217 E(IMPR)=322.672 E(VDW )=552.640 E(ELEC)=-17101.357 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=25.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.223 E(kin)=48.471 temperature=3.394 | | Etotal =158.058 grad(E)=0.421 E(BOND)=33.121 E(ANGL)=37.026 | | E(DIHE)=11.752 E(IMPR)=21.023 E(VDW )=45.320 E(ELEC)=96.937 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=3.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6530.598 E(kin)=4670.050 temperature=327.013 | | Etotal =-11200.648 grad(E)=27.404 E(BOND)=1581.141 E(ANGL)=1338.395 | | E(DIHE)=2268.885 E(IMPR)=321.065 E(VDW )=651.071 E(ELEC)=-17407.961 | | E(HARM)=0.000 E(CDIH)=19.481 E(NCS )=0.000 E(NOE )=27.276 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6484.304 E(kin)=4652.536 temperature=325.786 | | Etotal =-11136.840 grad(E)=27.578 E(BOND)=1591.688 E(ANGL)=1335.116 | | E(DIHE)=2277.762 E(IMPR)=315.937 E(VDW )=680.811 E(ELEC)=-17378.564 | | E(HARM)=0.000 E(CDIH)=14.358 E(NCS )=0.000 E(NOE )=26.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.670 E(kin)=30.055 temperature=2.105 | | Etotal =37.368 grad(E)=0.238 E(BOND)=23.153 E(ANGL)=30.966 | | E(DIHE)=8.854 E(IMPR)=12.644 E(VDW )=43.098 E(ELEC)=62.205 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=2.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6326.862 E(kin)=4664.728 temperature=326.640 | | Etotal =-10991.591 grad(E)=27.808 E(BOND)=1599.156 E(ANGL)=1356.622 | | E(DIHE)=2278.103 E(IMPR)=320.988 E(VDW )=584.682 E(ELEC)=-17170.659 | | E(HARM)=0.000 E(CDIH)=14.021 E(NCS )=0.000 E(NOE )=25.496 | | 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 200 steps ----------------------- | E(kin)+E(total)=180.196 E(kin)=45.138 temperature=3.161 | | Etotal =161.611 grad(E)=0.406 E(BOND)=31.231 E(ANGL)=37.710 | | E(DIHE)=11.100 E(IMPR)=19.493 E(VDW )=71.309 E(ELEC)=149.744 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=3.246 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.03509 0.02917 -0.00259 ang. mom. [amu A/ps] :-175622.60582-163906.29062-168356.82887 kin. ener. [Kcal/mol] : 0.59796 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-6721.158 E(kin)=4339.952 temperature=303.898 | | Etotal =-11061.110 grad(E)=27.594 E(BOND)=1552.573 E(ANGL)=1381.259 | | E(DIHE)=2268.885 E(IMPR)=446.307 E(VDW )=651.071 E(ELEC)=-17407.961 | | E(HARM)=0.000 E(CDIH)=19.481 E(NCS )=0.000 E(NOE )=27.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7264.227 E(kin)=4307.135 temperature=301.600 | | Etotal =-11571.362 grad(E)=26.743 E(BOND)=1482.354 E(ANGL)=1242.621 | | E(DIHE)=2276.011 E(IMPR)=317.781 E(VDW )=655.817 E(ELEC)=-17591.531 | | E(HARM)=0.000 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=32.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7066.462 E(kin)=4351.149 temperature=304.682 | | Etotal =-11417.610 grad(E)=26.863 E(BOND)=1552.848 E(ANGL)=1274.559 | | E(DIHE)=2286.752 E(IMPR)=324.334 E(VDW )=664.820 E(ELEC)=-17560.375 | | E(HARM)=0.000 E(CDIH)=13.673 E(NCS )=0.000 E(NOE )=25.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.374 E(kin)=49.555 temperature=3.470 | | Etotal =130.450 grad(E)=0.380 E(BOND)=30.440 E(ANGL)=31.327 | | E(DIHE)=5.924 E(IMPR)=25.481 E(VDW )=8.186 E(ELEC)=72.823 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=2.440 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7333.974 E(kin)=4228.734 temperature=296.110 | | Etotal =-11562.707 grad(E)=26.734 E(BOND)=1565.286 E(ANGL)=1235.749 | | E(DIHE)=2277.507 E(IMPR)=299.502 E(VDW )=746.705 E(ELEC)=-17728.687 | | E(HARM)=0.000 E(CDIH)=14.657 E(NCS )=0.000 E(NOE )=26.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7309.652 E(kin)=4290.308 temperature=300.422 | | Etotal =-11599.960 grad(E)=26.486 E(BOND)=1523.321 E(ANGL)=1255.916 | | E(DIHE)=2272.014 E(IMPR)=293.731 E(VDW )=701.031 E(ELEC)=-17685.457 | | E(HARM)=0.000 E(CDIH)=15.169 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.696 E(kin)=26.805 temperature=1.877 | | Etotal =32.870 grad(E)=0.214 E(BOND)=24.214 E(ANGL)=15.592 | | E(DIHE)=5.982 E(IMPR)=10.956 E(VDW )=50.755 E(ELEC)=65.510 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7188.057 E(kin)=4320.728 temperature=302.552 | | Etotal =-11508.785 grad(E)=26.674 E(BOND)=1538.085 E(ANGL)=1265.237 | | E(DIHE)=2279.383 E(IMPR)=309.032 E(VDW )=682.926 E(ELEC)=-17622.916 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=25.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.679 E(kin)=50.125 temperature=3.510 | | Etotal =131.764 grad(E)=0.361 E(BOND)=31.216 E(ANGL)=26.441 | | E(DIHE)=9.473 E(IMPR)=24.876 E(VDW )=40.612 E(ELEC)=93.321 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=3.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7381.609 E(kin)=4322.389 temperature=302.668 | | Etotal =-11703.999 grad(E)=26.337 E(BOND)=1487.450 E(ANGL)=1246.046 | | E(DIHE)=2270.259 E(IMPR)=292.877 E(VDW )=678.863 E(ELEC)=-17711.715 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=21.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7327.970 E(kin)=4292.344 temperature=300.564 | | Etotal =-11620.314 grad(E)=26.518 E(BOND)=1531.420 E(ANGL)=1247.834 | | E(DIHE)=2281.179 E(IMPR)=285.850 E(VDW )=728.409 E(ELEC)=-17733.670 | | E(HARM)=0.000 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=26.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.421 E(kin)=29.297 temperature=2.051 | | Etotal =42.565 grad(E)=0.179 E(BOND)=25.665 E(ANGL)=26.425 | | E(DIHE)=6.775 E(IMPR)=14.874 E(VDW )=32.597 E(ELEC)=32.452 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7234.695 E(kin)=4311.267 temperature=301.889 | | Etotal =-11545.962 grad(E)=26.622 E(BOND)=1535.863 E(ANGL)=1259.436 | | E(DIHE)=2279.982 E(IMPR)=301.305 E(VDW )=698.087 E(ELEC)=-17659.834 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=25.373 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.212 E(kin)=46.262 temperature=3.239 | | Etotal =122.240 grad(E)=0.321 E(BOND)=29.649 E(ANGL)=27.679 | | E(DIHE)=8.709 E(IMPR)=24.611 E(VDW )=43.743 E(ELEC)=94.248 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=3.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7404.695 E(kin)=4259.364 temperature=298.255 | | Etotal =-11664.060 grad(E)=26.706 E(BOND)=1538.046 E(ANGL)=1297.755 | | E(DIHE)=2277.807 E(IMPR)=289.928 E(VDW )=731.862 E(ELEC)=-17834.750 | | E(HARM)=0.000 E(CDIH)=16.187 E(NCS )=0.000 E(NOE )=19.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7402.638 E(kin)=4285.968 temperature=300.118 | | Etotal =-11688.606 grad(E)=26.402 E(BOND)=1529.728 E(ANGL)=1253.350 | | E(DIHE)=2278.860 E(IMPR)=287.013 E(VDW )=717.402 E(ELEC)=-17787.022 | | E(HARM)=0.000 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=21.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.184 E(kin)=31.199 temperature=2.185 | | Etotal =35.218 grad(E)=0.238 E(BOND)=24.011 E(ANGL)=20.837 | | E(DIHE)=10.009 E(IMPR)=11.915 E(VDW )=27.518 E(ELEC)=34.252 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=3.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7276.680 E(kin)=4304.942 temperature=301.447 | | Etotal =-11581.623 grad(E)=26.567 E(BOND)=1534.329 E(ANGL)=1257.915 | | E(DIHE)=2279.701 E(IMPR)=297.732 E(VDW )=702.916 E(ELEC)=-17691.631 | | E(HARM)=0.000 E(CDIH)=13.117 E(NCS )=0.000 E(NOE )=24.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.130 E(kin)=44.367 temperature=3.107 | | Etotal =123.823 grad(E)=0.317 E(BOND)=28.469 E(ANGL)=26.270 | | E(DIHE)=9.064 E(IMPR)=22.980 E(VDW )=41.163 E(ELEC)=99.942 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=3.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.00220 0.02361 0.05101 ang. mom. [amu A/ps] : -67393.74477 -79335.38526 -34571.36778 kin. ener. [Kcal/mol] : 0.90573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-7634.376 E(kin)=3921.073 temperature=274.567 | | Etotal =-11555.448 grad(E)=27.005 E(BOND)=1512.806 E(ANGL)=1343.452 | | E(DIHE)=2277.807 E(IMPR)=378.082 E(VDW )=731.862 E(ELEC)=-17834.750 | | E(HARM)=0.000 E(CDIH)=16.187 E(NCS )=0.000 E(NOE )=19.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8068.811 E(kin)=3973.979 temperature=278.271 | | Etotal =-12042.790 grad(E)=25.557 E(BOND)=1464.587 E(ANGL)=1175.519 | | E(DIHE)=2282.813 E(IMPR)=264.470 E(VDW )=730.163 E(ELEC)=-17991.866 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=21.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7889.400 E(kin)=3980.781 temperature=278.748 | | Etotal =-11870.180 grad(E)=26.272 E(BOND)=1489.107 E(ANGL)=1217.349 | | E(DIHE)=2285.616 E(IMPR)=285.575 E(VDW )=693.054 E(ELEC)=-17875.975 | | E(HARM)=0.000 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=22.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.047 E(kin)=31.260 temperature=2.189 | | Etotal =117.515 grad(E)=0.338 E(BOND)=27.662 E(ANGL)=39.019 | | E(DIHE)=8.699 E(IMPR)=23.915 E(VDW )=13.636 E(ELEC)=59.588 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=3.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8166.373 E(kin)=3911.577 temperature=273.902 | | Etotal =-12077.951 grad(E)=25.868 E(BOND)=1489.364 E(ANGL)=1170.955 | | E(DIHE)=2281.172 E(IMPR)=270.962 E(VDW )=774.685 E(ELEC)=-18101.122 | | E(HARM)=0.000 E(CDIH)=12.387 E(NCS )=0.000 E(NOE )=23.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8126.060 E(kin)=3938.272 temperature=275.771 | | Etotal =-12064.332 grad(E)=25.912 E(BOND)=1467.166 E(ANGL)=1156.418 | | E(DIHE)=2283.141 E(IMPR)=261.569 E(VDW )=772.302 E(ELEC)=-18041.219 | | E(HARM)=0.000 E(CDIH)=13.558 E(NCS )=0.000 E(NOE )=22.733 | | 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)=24.507 E(kin)=21.986 temperature=1.540 | | Etotal =29.216 grad(E)=0.217 E(BOND)=22.903 E(ANGL)=20.790 | | E(DIHE)=3.406 E(IMPR)=11.440 E(VDW )=30.280 E(ELEC)=58.645 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=2.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8007.730 E(kin)=3959.527 temperature=277.259 | | Etotal =-11967.256 grad(E)=26.092 E(BOND)=1478.136 E(ANGL)=1186.884 | | E(DIHE)=2284.378 E(IMPR)=273.572 E(VDW )=732.678 E(ELEC)=-17958.597 | | E(HARM)=0.000 E(CDIH)=13.019 E(NCS )=0.000 E(NOE )=22.673 | | 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)=151.725 E(kin)=34.381 temperature=2.407 | | Etotal =129.443 grad(E)=0.336 E(BOND)=27.663 E(ANGL)=43.652 | | E(DIHE)=6.720 E(IMPR)=22.259 E(VDW )=46.059 E(ELEC)=101.594 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8202.227 E(kin)=3923.759 temperature=274.755 | | Etotal =-12125.986 grad(E)=25.658 E(BOND)=1431.865 E(ANGL)=1155.785 | | E(DIHE)=2279.287 E(IMPR)=281.424 E(VDW )=802.535 E(ELEC)=-18112.990 | | E(HARM)=0.000 E(CDIH)=12.248 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8221.221 E(kin)=3931.483 temperature=275.296 | | Etotal =-12152.705 grad(E)=25.723 E(BOND)=1448.601 E(ANGL)=1155.965 | | E(DIHE)=2268.920 E(IMPR)=270.894 E(VDW )=794.586 E(ELEC)=-18130.071 | | E(HARM)=0.000 E(CDIH)=11.124 E(NCS )=0.000 E(NOE )=27.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.095 E(kin)=35.065 temperature=2.455 | | Etotal =44.267 grad(E)=0.243 E(BOND)=25.746 E(ANGL)=16.838 | | E(DIHE)=7.404 E(IMPR)=10.527 E(VDW )=12.480 E(ELEC)=34.921 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=4.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8078.894 E(kin)=3950.179 temperature=276.605 | | Etotal =-12029.072 grad(E)=25.969 E(BOND)=1468.291 E(ANGL)=1176.577 | | E(DIHE)=2279.226 E(IMPR)=272.679 E(VDW )=753.314 E(ELEC)=-18015.755 | | E(HARM)=0.000 E(CDIH)=12.388 E(NCS )=0.000 E(NOE )=24.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.965 E(kin)=37.049 temperature=2.594 | | Etotal =139.520 grad(E)=0.354 E(BOND)=30.413 E(ANGL)=39.715 | | E(DIHE)=10.074 E(IMPR)=19.205 E(VDW )=48.145 E(ELEC)=117.565 | | E(HARM)=0.000 E(CDIH)=2.941 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 602843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8256.252 E(kin)=3936.292 temperature=275.632 | | Etotal =-12192.544 grad(E)=25.571 E(BOND)=1444.669 E(ANGL)=1143.712 | | E(DIHE)=2273.450 E(IMPR)=271.450 E(VDW )=805.071 E(ELEC)=-18176.057 | | E(HARM)=0.000 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=33.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8208.711 E(kin)=3934.609 temperature=275.515 | | Etotal =-12143.320 grad(E)=25.752 E(BOND)=1452.900 E(ANGL)=1153.151 | | E(DIHE)=2277.686 E(IMPR)=275.720 E(VDW )=789.264 E(ELEC)=-18133.098 | | E(HARM)=0.000 E(CDIH)=14.122 E(NCS )=0.000 E(NOE )=26.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.800 E(kin)=25.914 temperature=1.815 | | Etotal =35.804 grad(E)=0.176 E(BOND)=24.933 E(ANGL)=23.175 | | E(DIHE)=7.927 E(IMPR)=9.176 E(VDW )=36.221 E(ELEC)=51.541 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=3.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8111.348 E(kin)=3946.286 temperature=276.332 | | Etotal =-12057.634 grad(E)=25.915 E(BOND)=1464.444 E(ANGL)=1170.721 | | E(DIHE)=2278.841 E(IMPR)=273.440 E(VDW )=762.302 E(ELEC)=-18045.091 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=24.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.702 E(kin)=35.254 temperature=2.469 | | Etotal =131.785 grad(E)=0.333 E(BOND)=29.892 E(ANGL)=37.684 | | E(DIHE)=9.606 E(IMPR)=17.304 E(VDW )=48.049 E(ELEC)=116.671 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=4.249 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.03360 0.00909 -0.03518 ang. mom. [amu A/ps] : 90667.20153 1532.36879 83839.95105 kin. ener. [Kcal/mol] : 0.70119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-8524.455 E(kin)=3570.701 temperature=250.032 | | Etotal =-12095.155 grad(E)=26.033 E(BOND)=1421.063 E(ANGL)=1182.790 | | E(DIHE)=2273.450 E(IMPR)=353.366 E(VDW )=805.071 E(ELEC)=-18176.057 | | E(HARM)=0.000 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=33.176 | | 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 603993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8916.586 E(kin)=3612.261 temperature=252.943 | | Etotal =-12528.847 grad(E)=25.090 E(BOND)=1359.783 E(ANGL)=1084.636 | | E(DIHE)=2267.459 E(IMPR)=275.101 E(VDW )=801.286 E(ELEC)=-18349.685 | | E(HARM)=0.000 E(CDIH)=10.298 E(NCS )=0.000 E(NOE )=22.276 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8773.413 E(kin)=3619.026 temperature=253.416 | | Etotal =-12392.439 grad(E)=25.171 E(BOND)=1404.389 E(ANGL)=1088.909 | | E(DIHE)=2282.724 E(IMPR)=274.819 E(VDW )=795.629 E(ELEC)=-18275.834 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=24.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.941 E(kin)=37.098 temperature=2.598 | | Etotal =97.415 grad(E)=0.314 E(BOND)=27.605 E(ANGL)=28.909 | | E(DIHE)=9.598 E(IMPR)=14.769 E(VDW )=7.061 E(ELEC)=53.683 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=4.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8994.269 E(kin)=3561.502 temperature=249.388 | | Etotal =-12555.771 grad(E)=24.891 E(BOND)=1360.101 E(ANGL)=1107.657 | | E(DIHE)=2270.112 E(IMPR)=266.132 E(VDW )=841.373 E(ELEC)=-18436.995 | | E(HARM)=0.000 E(CDIH)=15.290 E(NCS )=0.000 E(NOE )=20.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9006.872 E(kin)=3578.345 temperature=250.568 | | Etotal =-12585.217 grad(E)=24.796 E(BOND)=1374.546 E(ANGL)=1054.964 | | E(DIHE)=2269.829 E(IMPR)=257.733 E(VDW )=806.524 E(ELEC)=-18388.239 | | E(HARM)=0.000 E(CDIH)=10.331 E(NCS )=0.000 E(NOE )=29.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.258 E(kin)=35.990 temperature=2.520 | | Etotal =35.298 grad(E)=0.206 E(BOND)=21.605 E(ANGL)=25.371 | | E(DIHE)=6.760 E(IMPR)=14.660 E(VDW )=14.304 E(ELEC)=27.381 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.472 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8890.142 E(kin)=3598.686 temperature=251.992 | | Etotal =-12488.828 grad(E)=24.983 E(BOND)=1389.468 E(ANGL)=1071.936 | | E(DIHE)=2276.276 E(IMPR)=266.276 E(VDW )=801.076 E(ELEC)=-18332.037 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=26.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.345 E(kin)=41.827 temperature=2.929 | | Etotal =121.073 grad(E)=0.325 E(BOND)=28.932 E(ANGL)=32.059 | | E(DIHE)=10.511 E(IMPR)=17.015 E(VDW )=12.526 E(ELEC)=70.530 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=5.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9109.974 E(kin)=3558.279 temperature=249.163 | | Etotal =-12668.253 grad(E)=24.494 E(BOND)=1413.907 E(ANGL)=1052.147 | | E(DIHE)=2277.493 E(IMPR)=232.140 E(VDW )=843.730 E(ELEC)=-18528.183 | | E(HARM)=0.000 E(CDIH)=10.897 E(NCS )=0.000 E(NOE )=29.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9051.843 E(kin)=3583.868 temperature=250.954 | | Etotal =-12635.711 grad(E)=24.785 E(BOND)=1382.204 E(ANGL)=1039.675 | | E(DIHE)=2269.539 E(IMPR)=259.704 E(VDW )=868.401 E(ELEC)=-18490.879 | | E(HARM)=0.000 E(CDIH)=11.694 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.895 E(kin)=25.797 temperature=1.806 | | Etotal =43.974 grad(E)=0.186 E(BOND)=25.868 E(ANGL)=23.962 | | E(DIHE)=4.257 E(IMPR)=12.570 E(VDW )=17.409 E(ELEC)=30.475 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=3.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8944.043 E(kin)=3593.746 temperature=251.646 | | Etotal =-12537.789 grad(E)=24.917 E(BOND)=1387.047 E(ANGL)=1061.183 | | E(DIHE)=2274.031 E(IMPR)=264.085 E(VDW )=823.518 E(ELEC)=-18384.984 | | E(HARM)=0.000 E(CDIH)=11.467 E(NCS )=0.000 E(NOE )=25.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.144 E(kin)=37.907 temperature=2.654 | | Etotal =123.334 grad(E)=0.301 E(BOND)=28.157 E(ANGL)=33.284 | | E(DIHE)=9.475 E(IMPR)=15.977 E(VDW )=34.827 E(ELEC)=96.087 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=4.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9102.993 E(kin)=3581.076 temperature=250.759 | | Etotal =-12684.069 grad(E)=24.684 E(BOND)=1412.064 E(ANGL)=1067.411 | | E(DIHE)=2268.069 E(IMPR)=269.977 E(VDW )=801.592 E(ELEC)=-18536.527 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=20.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9097.707 E(kin)=3570.561 temperature=250.023 | | Etotal =-12668.268 grad(E)=24.699 E(BOND)=1370.744 E(ANGL)=1057.532 | | E(DIHE)=2269.759 E(IMPR)=261.876 E(VDW )=805.679 E(ELEC)=-18471.094 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=24.778 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.980 E(kin)=23.297 temperature=1.631 | | Etotal =23.977 grad(E)=0.158 E(BOND)=22.403 E(ANGL)=16.548 | | E(DIHE)=6.591 E(IMPR)=16.980 E(VDW )=16.096 E(ELEC)=21.045 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8982.459 E(kin)=3587.950 temperature=251.240 | | Etotal =-12570.409 grad(E)=24.863 E(BOND)=1382.971 E(ANGL)=1060.270 | | E(DIHE)=2272.963 E(IMPR)=263.533 E(VDW )=819.058 E(ELEC)=-18406.511 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=25.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.040 E(kin)=36.252 temperature=2.538 | | Etotal =121.426 grad(E)=0.288 E(BOND)=27.747 E(ANGL)=30.031 | | E(DIHE)=9.034 E(IMPR)=16.262 E(VDW )=32.157 E(ELEC)=91.791 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=4.397 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.01201 0.01043 -0.01314 ang. mom. [amu A/ps] : 83470.99474 81668.88770 33405.21300 kin. ener. [Kcal/mol] : 0.12180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-9379.008 E(kin)=3209.535 temperature=224.742 | | Etotal =-12588.543 grad(E)=25.387 E(BOND)=1388.587 E(ANGL)=1106.075 | | E(DIHE)=2268.069 E(IMPR)=350.316 E(VDW )=801.592 E(ELEC)=-18536.527 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=20.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9784.941 E(kin)=3212.209 temperature=224.930 | | Etotal =-12997.149 grad(E)=24.557 E(BOND)=1331.020 E(ANGL)=973.172 | | E(DIHE)=2258.841 E(IMPR)=264.063 E(VDW )=841.205 E(ELEC)=-18707.741 | | E(HARM)=0.000 E(CDIH)=9.868 E(NCS )=0.000 E(NOE )=32.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9641.713 E(kin)=3263.138 temperature=228.496 | | Etotal =-12904.850 grad(E)=24.527 E(BOND)=1324.503 E(ANGL)=1001.476 | | E(DIHE)=2260.480 E(IMPR)=269.869 E(VDW )=771.069 E(ELEC)=-18572.820 | | E(HARM)=0.000 E(CDIH)=12.693 E(NCS )=0.000 E(NOE )=27.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.598 E(kin)=38.771 temperature=2.715 | | Etotal =105.138 grad(E)=0.301 E(BOND)=21.990 E(ANGL)=30.814 | | E(DIHE)=5.454 E(IMPR)=19.769 E(VDW )=29.078 E(ELEC)=74.676 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9933.602 E(kin)=3206.448 temperature=224.526 | | Etotal =-13140.050 grad(E)=24.001 E(BOND)=1309.016 E(ANGL)=930.457 | | E(DIHE)=2265.391 E(IMPR)=269.975 E(VDW )=978.782 E(ELEC)=-18924.484 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=20.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9873.940 E(kin)=3230.652 temperature=226.221 | | Etotal =-13104.591 grad(E)=24.061 E(BOND)=1312.842 E(ANGL)=962.798 | | E(DIHE)=2260.363 E(IMPR)=252.405 E(VDW )=921.443 E(ELEC)=-18851.731 | | E(HARM)=0.000 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=26.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.353 E(kin)=29.261 temperature=2.049 | | Etotal =54.531 grad(E)=0.212 E(BOND)=16.527 E(ANGL)=17.987 | | E(DIHE)=4.286 E(IMPR)=11.044 E(VDW )=31.677 E(ELEC)=73.748 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=3.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9757.826 E(kin)=3246.895 temperature=227.358 | | Etotal =-13004.721 grad(E)=24.294 E(BOND)=1318.672 E(ANGL)=982.137 | | E(DIHE)=2260.421 E(IMPR)=261.137 E(VDW )=846.256 E(ELEC)=-18712.276 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=27.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.810 E(kin)=37.994 temperature=2.660 | | Etotal =130.338 grad(E)=0.350 E(BOND)=20.307 E(ANGL)=31.789 | | E(DIHE)=4.905 E(IMPR)=18.238 E(VDW )=81.102 E(ELEC)=157.974 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=3.982 | | 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 612687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9919.437 E(kin)=3244.165 temperature=227.167 | | Etotal =-13163.602 grad(E)=23.652 E(BOND)=1299.707 E(ANGL)=957.448 | | E(DIHE)=2269.820 E(IMPR)=237.013 E(VDW )=942.866 E(ELEC)=-18905.772 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=27.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9915.478 E(kin)=3212.263 temperature=224.933 | | Etotal =-13127.741 grad(E)=23.952 E(BOND)=1301.431 E(ANGL)=956.826 | | E(DIHE)=2271.411 E(IMPR)=249.468 E(VDW )=926.147 E(ELEC)=-18870.476 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=27.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.098 E(kin)=16.788 temperature=1.176 | | Etotal =16.841 grad(E)=0.142 E(BOND)=15.957 E(ANGL)=18.629 | | E(DIHE)=4.686 E(IMPR)=10.973 E(VDW )=28.346 E(ELEC)=35.869 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=3.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9810.377 E(kin)=3235.351 temperature=226.550 | | Etotal =-13045.727 grad(E)=24.180 E(BOND)=1312.925 E(ANGL)=973.700 | | E(DIHE)=2264.085 E(IMPR)=257.247 E(VDW )=872.886 E(ELEC)=-18765.009 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=27.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.600 E(kin)=36.371 temperature=2.547 | | Etotal =121.585 grad(E)=0.338 E(BOND)=20.636 E(ANGL)=30.524 | | E(DIHE)=7.085 E(IMPR)=17.092 E(VDW )=77.918 E(ELEC)=150.425 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=3.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9953.256 E(kin)=3210.129 temperature=224.784 | | Etotal =-13163.384 grad(E)=23.947 E(BOND)=1306.235 E(ANGL)=956.391 | | E(DIHE)=2281.545 E(IMPR)=258.680 E(VDW )=954.406 E(ELEC)=-18964.407 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=29.672 | | 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)=-9948.313 E(kin)=3216.807 temperature=225.252 | | Etotal =-13165.119 grad(E)=23.903 E(BOND)=1302.201 E(ANGL)=957.213 | | E(DIHE)=2281.249 E(IMPR)=246.137 E(VDW )=965.333 E(ELEC)=-18954.409 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=26.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.143 E(kin)=16.638 temperature=1.165 | | Etotal =20.901 grad(E)=0.125 E(BOND)=21.394 E(ANGL)=19.358 | | E(DIHE)=5.575 E(IMPR)=7.169 E(VDW )=14.939 E(ELEC)=22.592 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9844.861 E(kin)=3230.715 temperature=226.226 | | Etotal =-13075.575 grad(E)=24.111 E(BOND)=1310.244 E(ANGL)=969.578 | | E(DIHE)=2268.376 E(IMPR)=254.470 E(VDW )=895.998 E(ELEC)=-18812.359 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=27.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.006 E(kin)=33.553 temperature=2.349 | | Etotal =117.767 grad(E)=0.322 E(BOND)=21.339 E(ANGL)=29.042 | | E(DIHE)=10.033 E(IMPR)=15.972 E(VDW )=78.814 E(ELEC)=154.351 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=3.592 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.02393 0.01536 0.00743 ang. mom. [amu A/ps] : 2266.23945-177728.23248 17647.32375 kin. ener. [Kcal/mol] : 0.24731 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-10272.813 E(kin)=2857.737 temperature=200.108 | | Etotal =-13130.550 grad(E)=24.136 E(BOND)=1284.864 E(ANGL)=992.307 | | E(DIHE)=2281.545 E(IMPR)=276.970 E(VDW )=954.406 E(ELEC)=-18964.407 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=29.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10746.113 E(kin)=2904.623 temperature=203.391 | | Etotal =-13650.735 grad(E)=22.429 E(BOND)=1204.776 E(ANGL)=882.515 | | E(DIHE)=2270.250 E(IMPR)=225.921 E(VDW )=975.176 E(ELEC)=-19242.478 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=23.109 | | 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)=-10543.492 E(kin)=2914.256 temperature=204.066 | | Etotal =-13457.747 grad(E)=23.122 E(BOND)=1241.129 E(ANGL)=902.070 | | E(DIHE)=2277.568 E(IMPR)=244.304 E(VDW )=947.611 E(ELEC)=-19107.322 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=24.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.296 E(kin)=24.271 temperature=1.700 | | Etotal =127.395 grad(E)=0.328 E(BOND)=25.810 E(ANGL)=23.770 | | E(DIHE)=5.746 E(IMPR)=10.109 E(VDW )=9.576 E(ELEC)=96.196 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=2.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10817.398 E(kin)=2876.495 temperature=201.422 | | Etotal =-13693.894 grad(E)=22.641 E(BOND)=1239.719 E(ANGL)=840.525 | | E(DIHE)=2262.299 E(IMPR)=237.736 E(VDW )=1026.412 E(ELEC)=-19330.048 | | E(HARM)=0.000 E(CDIH)=10.266 E(NCS )=0.000 E(NOE )=19.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10773.949 E(kin)=2864.934 temperature=200.612 | | Etotal =-13638.884 grad(E)=22.688 E(BOND)=1216.075 E(ANGL)=868.981 | | E(DIHE)=2267.011 E(IMPR)=231.821 E(VDW )=1001.879 E(ELEC)=-19260.670 | | E(HARM)=0.000 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=25.480 | | 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)=21.299 E(kin)=15.434 temperature=1.081 | | Etotal =29.988 grad(E)=0.190 E(BOND)=21.169 E(ANGL)=21.332 | | E(DIHE)=3.152 E(IMPR)=7.623 E(VDW )=20.062 E(ELEC)=39.882 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=4.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10658.720 E(kin)=2889.595 temperature=202.339 | | Etotal =-13548.315 grad(E)=22.905 E(BOND)=1228.602 E(ANGL)=885.525 | | E(DIHE)=2272.290 E(IMPR)=238.063 E(VDW )=974.745 E(ELEC)=-19183.996 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=24.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.254 E(kin)=31.966 temperature=2.238 | | Etotal =129.487 grad(E)=0.345 E(BOND)=26.722 E(ANGL)=27.996 | | E(DIHE)=7.024 E(IMPR)=10.914 E(VDW )=31.358 E(ELEC)=106.307 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=3.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10864.228 E(kin)=2861.152 temperature=200.347 | | Etotal =-13725.380 grad(E)=22.465 E(BOND)=1242.950 E(ANGL)=859.268 | | E(DIHE)=2267.638 E(IMPR)=218.436 E(VDW )=984.173 E(ELEC)=-19330.293 | | E(HARM)=0.000 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=24.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10844.135 E(kin)=2861.518 temperature=200.373 | | Etotal =-13705.652 grad(E)=22.477 E(BOND)=1214.088 E(ANGL)=870.036 | | E(DIHE)=2264.846 E(IMPR)=232.001 E(VDW )=1010.651 E(ELEC)=-19329.396 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=22.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.349 E(kin)=16.879 temperature=1.182 | | Etotal =17.893 grad(E)=0.153 E(BOND)=21.756 E(ANGL)=11.562 | | E(DIHE)=2.852 E(IMPR)=6.444 E(VDW )=13.600 E(ELEC)=18.669 | | E(HARM)=0.000 E(CDIH)=1.744 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 150 steps ----------------------------- | E(kin)+E(total)=-10720.525 E(kin)=2880.236 temperature=201.684 | | Etotal =-13600.761 grad(E)=22.762 E(BOND)=1223.764 E(ANGL)=880.362 | | E(DIHE)=2269.809 E(IMPR)=236.042 E(VDW )=986.714 E(ELEC)=-19232.463 | | E(HARM)=0.000 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=24.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.711 E(kin)=30.844 temperature=2.160 | | Etotal =129.560 grad(E)=0.358 E(BOND)=26.089 E(ANGL)=24.907 | | E(DIHE)=6.922 E(IMPR)=10.070 E(VDW )=31.681 E(ELEC)=111.123 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10830.816 E(kin)=2834.823 temperature=198.504 | | Etotal =-13665.639 grad(E)=22.972 E(BOND)=1267.628 E(ANGL)=884.164 | | E(DIHE)=2273.110 E(IMPR)=237.085 E(VDW )=979.178 E(ELEC)=-19352.407 | | E(HARM)=0.000 E(CDIH)=14.391 E(NCS )=0.000 E(NOE )=31.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10858.578 E(kin)=2851.814 temperature=199.694 | | Etotal =-13710.393 grad(E)=22.470 E(BOND)=1210.342 E(ANGL)=872.110 | | E(DIHE)=2266.814 E(IMPR)=232.255 E(VDW )=966.700 E(ELEC)=-19297.032 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=27.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.358 E(kin)=14.259 temperature=0.998 | | Etotal =17.440 grad(E)=0.169 E(BOND)=22.261 E(ANGL)=13.638 | | E(DIHE)=5.050 E(IMPR)=11.359 E(VDW )=12.986 E(ELEC)=20.883 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=2.479 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10755.039 E(kin)=2873.131 temperature=201.186 | | Etotal =-13628.169 grad(E)=22.689 E(BOND)=1220.408 E(ANGL)=878.299 | | E(DIHE)=2269.060 E(IMPR)=235.095 E(VDW )=981.710 E(ELEC)=-19248.605 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=25.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.181 E(kin)=30.262 temperature=2.119 | | Etotal =122.143 grad(E)=0.345 E(BOND)=25.848 E(ANGL)=22.903 | | E(DIHE)=6.633 E(IMPR)=10.536 E(VDW )=29.497 E(ELEC)=100.757 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=3.273 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.00692 0.01084 0.01561 ang. mom. [amu A/ps] : -16143.72975 43834.99823 -37330.00819 kin. ener. [Kcal/mol] : 0.11712 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-11195.177 E(kin)=2444.296 temperature=171.158 | | Etotal =-13639.473 grad(E)=23.050 E(BOND)=1249.242 E(ANGL)=919.913 | | E(DIHE)=2273.110 E(IMPR)=245.888 E(VDW )=979.178 E(ELEC)=-19352.407 | | E(HARM)=0.000 E(CDIH)=14.391 E(NCS )=0.000 E(NOE )=31.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11534.903 E(kin)=2515.707 temperature=176.158 | | Etotal =-14050.610 grad(E)=21.587 E(BOND)=1182.057 E(ANGL)=800.730 | | E(DIHE)=2253.432 E(IMPR)=216.757 E(VDW )=1008.790 E(ELEC)=-19547.090 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=25.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11397.282 E(kin)=2541.453 temperature=177.961 | | Etotal =-13938.734 grad(E)=21.861 E(BOND)=1161.583 E(ANGL)=820.305 | | E(DIHE)=2262.995 E(IMPR)=229.345 E(VDW )=969.491 E(ELEC)=-19418.951 | | E(HARM)=0.000 E(CDIH)=11.116 E(NCS )=0.000 E(NOE )=25.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.452 E(kin)=28.190 temperature=1.974 | | Etotal =96.019 grad(E)=0.289 E(BOND)=26.641 E(ANGL)=25.226 | | E(DIHE)=5.304 E(IMPR)=9.096 E(VDW )=16.764 E(ELEC)=68.932 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=1.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11614.952 E(kin)=2514.533 temperature=176.076 | | Etotal =-14129.485 grad(E)=21.379 E(BOND)=1182.980 E(ANGL)=774.359 | | E(DIHE)=2259.039 E(IMPR)=214.261 E(VDW )=1152.933 E(ELEC)=-19746.723 | | E(HARM)=0.000 E(CDIH)=10.605 E(NCS )=0.000 E(NOE )=23.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11592.240 E(kin)=2508.683 temperature=175.666 | | Etotal =-14100.923 grad(E)=21.473 E(BOND)=1142.424 E(ANGL)=800.208 | | E(DIHE)=2261.467 E(IMPR)=224.078 E(VDW )=1071.990 E(ELEC)=-19636.281 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=24.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.481 E(kin)=12.452 temperature=0.872 | | Etotal =22.014 grad(E)=0.133 E(BOND)=24.332 E(ANGL)=15.731 | | E(DIHE)=5.369 E(IMPR)=9.554 E(VDW )=46.657 E(ELEC)=66.075 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=2.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11494.761 E(kin)=2525.068 temperature=176.814 | | Etotal =-14019.829 grad(E)=21.667 E(BOND)=1152.004 E(ANGL)=810.257 | | E(DIHE)=2262.231 E(IMPR)=226.712 E(VDW )=1020.741 E(ELEC)=-19527.616 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=24.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.330 E(kin)=27.264 temperature=1.909 | | Etotal =106.904 grad(E)=0.297 E(BOND)=27.252 E(ANGL)=23.300 | | E(DIHE)=5.391 E(IMPR)=9.692 E(VDW )=62.092 E(ELEC)=127.933 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=1.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11680.768 E(kin)=2517.425 temperature=176.279 | | Etotal =-14198.192 grad(E)=21.080 E(BOND)=1143.995 E(ANGL)=786.969 | | E(DIHE)=2251.234 E(IMPR)=198.923 E(VDW )=1123.894 E(ELEC)=-19736.367 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=21.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11662.576 E(kin)=2507.136 temperature=175.558 | | Etotal =-14169.712 grad(E)=21.288 E(BOND)=1147.308 E(ANGL)=785.036 | | E(DIHE)=2257.062 E(IMPR)=207.251 E(VDW )=1163.660 E(ELEC)=-19765.198 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=25.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.126 E(kin)=14.877 temperature=1.042 | | Etotal =15.761 grad(E)=0.148 E(BOND)=24.160 E(ANGL)=14.849 | | E(DIHE)=6.791 E(IMPR)=5.955 E(VDW )=18.209 E(ELEC)=25.532 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11550.699 E(kin)=2519.091 temperature=176.395 | | Etotal =-14069.790 grad(E)=21.541 E(BOND)=1150.438 E(ANGL)=801.850 | | E(DIHE)=2260.508 E(IMPR)=220.225 E(VDW )=1068.381 E(ELEC)=-19606.810 | | E(HARM)=0.000 E(CDIH)=10.782 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.722 E(kin)=25.314 temperature=1.773 | | Etotal =112.668 grad(E)=0.313 E(BOND)=26.355 E(ANGL)=24.016 | | E(DIHE)=6.379 E(IMPR)=12.594 E(VDW )=84.970 E(ELEC)=153.857 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11669.113 E(kin)=2472.012 temperature=173.099 | | Etotal =-14141.124 grad(E)=21.434 E(BOND)=1162.763 E(ANGL)=793.500 | | E(DIHE)=2280.163 E(IMPR)=221.220 E(VDW )=1021.512 E(ELEC)=-19657.105 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=23.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11680.817 E(kin)=2497.322 temperature=174.871 | | Etotal =-14178.139 grad(E)=21.215 E(BOND)=1137.243 E(ANGL)=788.792 | | E(DIHE)=2268.536 E(IMPR)=208.188 E(VDW )=1026.344 E(ELEC)=-19642.792 | | E(HARM)=0.000 E(CDIH)=11.624 E(NCS )=0.000 E(NOE )=23.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.085 E(kin)=20.477 temperature=1.434 | | Etotal =21.787 grad(E)=0.241 E(BOND)=28.679 E(ANGL)=16.886 | | E(DIHE)=9.242 E(IMPR)=7.954 E(VDW )=40.519 E(ELEC)=45.199 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=1.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11583.229 E(kin)=2513.649 temperature=176.014 | | Etotal =-14096.877 grad(E)=21.459 E(BOND)=1147.140 E(ANGL)=798.585 | | E(DIHE)=2262.515 E(IMPR)=217.216 E(VDW )=1057.871 E(ELEC)=-19615.805 | | E(HARM)=0.000 E(CDIH)=10.993 E(NCS )=0.000 E(NOE )=24.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.744 E(kin)=25.966 temperature=1.818 | | Etotal =108.813 grad(E)=0.329 E(BOND)=27.554 E(ANGL)=23.148 | | E(DIHE)=7.997 E(IMPR)=12.725 E(VDW )=78.465 E(ELEC)=136.042 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.00434 -0.00718 0.01775 ang. mom. [amu A/ps] : 4839.62109 110241.11881-146804.28174 kin. ener. [Kcal/mol] : 0.11039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-11995.938 E(kin)=2116.670 temperature=148.216 | | Etotal =-14112.608 grad(E)=21.566 E(BOND)=1153.402 E(ANGL)=824.314 | | E(DIHE)=2280.163 E(IMPR)=228.283 E(VDW )=1021.512 E(ELEC)=-19657.105 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=23.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12386.143 E(kin)=2146.597 temperature=150.312 | | Etotal =-14532.740 grad(E)=19.942 E(BOND)=1073.520 E(ANGL)=732.740 | | E(DIHE)=2256.369 E(IMPR)=196.701 E(VDW )=1115.224 E(ELEC)=-19939.744 | | E(HARM)=0.000 E(CDIH)=8.997 E(NCS )=0.000 E(NOE )=23.453 | | 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)=-12230.514 E(kin)=2189.767 temperature=153.335 | | Etotal =-14420.281 grad(E)=20.207 E(BOND)=1072.735 E(ANGL)=748.654 | | E(DIHE)=2268.843 E(IMPR)=202.086 E(VDW )=1047.603 E(ELEC)=-19794.409 | | E(HARM)=0.000 E(CDIH)=10.459 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.712 E(kin)=29.351 temperature=2.055 | | Etotal =104.297 grad(E)=0.397 E(BOND)=37.166 E(ANGL)=25.005 | | E(DIHE)=7.791 E(IMPR)=7.395 E(VDW )=50.996 E(ELEC)=119.494 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12489.971 E(kin)=2155.659 temperature=150.947 | | Etotal =-14645.631 grad(E)=19.443 E(BOND)=1048.684 E(ANGL)=715.317 | | E(DIHE)=2262.725 E(IMPR)=192.156 E(VDW )=1097.417 E(ELEC)=-19996.599 | | E(HARM)=0.000 E(CDIH)=9.890 E(NCS )=0.000 E(NOE )=24.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12435.696 E(kin)=2154.746 temperature=150.883 | | Etotal =-14590.442 grad(E)=19.745 E(BOND)=1055.857 E(ANGL)=722.616 | | E(DIHE)=2262.791 E(IMPR)=195.271 E(VDW )=1109.327 E(ELEC)=-19971.094 | | E(HARM)=0.000 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=24.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.336 E(kin)=14.260 temperature=0.998 | | Etotal =34.893 grad(E)=0.196 E(BOND)=28.411 E(ANGL)=15.052 | | E(DIHE)=5.031 E(IMPR)=5.018 E(VDW )=8.011 E(ELEC)=46.410 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=3.306 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12333.105 E(kin)=2172.257 temperature=152.109 | | Etotal =-14505.362 grad(E)=19.976 E(BOND)=1064.296 E(ANGL)=735.635 | | E(DIHE)=2265.817 E(IMPR)=198.679 E(VDW )=1078.465 E(ELEC)=-19882.751 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=24.124 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.839 E(kin)=28.966 temperature=2.028 | | Etotal =115.267 grad(E)=0.389 E(BOND)=34.139 E(ANGL)=24.401 | | E(DIHE)=7.222 E(IMPR)=7.179 E(VDW )=47.800 E(ELEC)=126.573 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=3.199 | | 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 628562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12461.607 E(kin)=2183.890 temperature=152.923 | | Etotal =-14645.496 grad(E)=19.546 E(BOND)=1054.618 E(ANGL)=713.782 | | E(DIHE)=2252.525 E(IMPR)=190.947 E(VDW )=1084.191 E(ELEC)=-19970.649 | | E(HARM)=0.000 E(CDIH)=7.786 E(NCS )=0.000 E(NOE )=21.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12464.151 E(kin)=2139.804 temperature=149.836 | | Etotal =-14603.955 grad(E)=19.662 E(BOND)=1045.285 E(ANGL)=724.651 | | E(DIHE)=2265.047 E(IMPR)=191.488 E(VDW )=1094.249 E(ELEC)=-19961.583 | | E(HARM)=0.000 E(CDIH)=10.501 E(NCS )=0.000 E(NOE )=26.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.780 E(kin)=19.056 temperature=1.334 | | Etotal =22.221 grad(E)=0.157 E(BOND)=28.414 E(ANGL)=13.821 | | E(DIHE)=6.145 E(IMPR)=5.592 E(VDW )=9.996 E(ELEC)=29.410 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=2.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12376.787 E(kin)=2161.439 temperature=151.351 | | Etotal =-14538.226 grad(E)=19.871 E(BOND)=1057.959 E(ANGL)=731.973 | | E(DIHE)=2265.560 E(IMPR)=196.282 E(VDW )=1083.726 E(ELEC)=-19909.029 | | E(HARM)=0.000 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=24.886 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.614 E(kin)=30.240 temperature=2.117 | | Etotal =105.747 grad(E)=0.362 E(BOND)=33.562 E(ANGL)=22.077 | | E(DIHE)=6.891 E(IMPR)=7.502 E(VDW )=40.149 E(ELEC)=111.130 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=3.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12517.182 E(kin)=2149.441 temperature=150.511 | | Etotal =-14666.624 grad(E)=19.665 E(BOND)=1051.607 E(ANGL)=741.113 | | E(DIHE)=2269.980 E(IMPR)=188.280 E(VDW )=1073.875 E(ELEC)=-20033.800 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=29.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12492.614 E(kin)=2148.212 temperature=150.425 | | Etotal =-14640.826 grad(E)=19.593 E(BOND)=1046.555 E(ANGL)=720.893 | | E(DIHE)=2258.687 E(IMPR)=188.713 E(VDW )=1115.065 E(ELEC)=-20003.825 | | E(HARM)=0.000 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=22.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.644 E(kin)=16.759 temperature=1.174 | | Etotal =20.249 grad(E)=0.148 E(BOND)=26.593 E(ANGL)=12.751 | | E(DIHE)=5.538 E(IMPR)=5.181 E(VDW )=22.916 E(ELEC)=29.399 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=3.769 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12405.743 E(kin)=2158.133 temperature=151.120 | | Etotal =-14563.876 grad(E)=19.802 E(BOND)=1055.108 E(ANGL)=729.203 | | E(DIHE)=2263.842 E(IMPR)=194.389 E(VDW )=1091.561 E(ELEC)=-19932.728 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=24.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.742 E(kin)=28.086 temperature=1.967 | | Etotal =102.289 grad(E)=0.344 E(BOND)=32.342 E(ANGL)=20.718 | | E(DIHE)=7.221 E(IMPR)=7.724 E(VDW )=39.043 E(ELEC)=105.657 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=3.384 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : 0.00952 0.00302 0.01179 ang. mom. [amu A/ps] : -38110.32648 -52111.35170-145967.65886 kin. ener. [Kcal/mol] : 0.06837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-12814.327 E(kin)=1817.898 temperature=127.295 | | Etotal =-14632.225 grad(E)=19.855 E(BOND)=1051.607 E(ANGL)=771.543 | | E(DIHE)=2269.980 E(IMPR)=192.249 E(VDW )=1073.875 E(ELEC)=-20033.800 | | E(HARM)=0.000 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=29.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13183.877 E(kin)=1788.874 temperature=125.263 | | Etotal =-14972.751 grad(E)=18.610 E(BOND)=973.963 E(ANGL)=635.762 | | E(DIHE)=2265.073 E(IMPR)=190.107 E(VDW )=1157.376 E(ELEC)=-20232.206 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=26.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13066.578 E(kin)=1829.679 temperature=128.120 | | Etotal =-14896.257 grad(E)=18.666 E(BOND)=988.935 E(ANGL)=660.845 | | E(DIHE)=2264.661 E(IMPR)=186.261 E(VDW )=1107.560 E(ELEC)=-20140.670 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=26.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.515 E(kin)=33.451 temperature=2.342 | | Etotal =84.331 grad(E)=0.392 E(BOND)=15.505 E(ANGL)=32.152 | | E(DIHE)=3.747 E(IMPR)=7.029 E(VDW )=20.089 E(ELEC)=56.655 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=1.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13290.986 E(kin)=1798.417 temperature=125.931 | | Etotal =-15089.403 grad(E)=17.985 E(BOND)=965.172 E(ANGL)=595.024 | | E(DIHE)=2250.769 E(IMPR)=188.495 E(VDW )=1196.561 E(ELEC)=-20313.683 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=20.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13250.377 E(kin)=1797.891 temperature=125.894 | | Etotal =-15048.268 grad(E)=18.222 E(BOND)=973.459 E(ANGL)=633.663 | | E(DIHE)=2254.330 E(IMPR)=188.174 E(VDW )=1197.668 E(ELEC)=-20328.144 | | E(HARM)=0.000 E(CDIH)=8.661 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.543 E(kin)=14.414 temperature=1.009 | | Etotal =29.889 grad(E)=0.250 E(BOND)=12.847 E(ANGL)=14.332 | | E(DIHE)=4.943 E(IMPR)=5.458 E(VDW )=10.402 E(ELEC)=36.321 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=1.396 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13158.477 E(kin)=1813.785 temperature=127.007 | | Etotal =-14972.262 grad(E)=18.444 E(BOND)=981.197 E(ANGL)=647.254 | | E(DIHE)=2259.496 E(IMPR)=187.218 E(VDW )=1152.614 E(ELEC)=-20234.407 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=25.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.678 E(kin)=30.265 temperature=2.119 | | Etotal =98.891 grad(E)=0.397 E(BOND)=16.205 E(ANGL)=28.360 | | E(DIHE)=6.777 E(IMPR)=6.365 E(VDW )=47.810 E(ELEC)=105.124 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=1.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13288.753 E(kin)=1784.896 temperature=124.984 | | Etotal =-15073.650 grad(E)=17.992 E(BOND)=955.266 E(ANGL)=614.620 | | E(DIHE)=2257.097 E(IMPR)=187.543 E(VDW )=1227.024 E(ELEC)=-20348.987 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=23.182 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13287.843 E(kin)=1784.490 temperature=124.956 | | Etotal =-15072.333 grad(E)=18.136 E(BOND)=969.960 E(ANGL)=627.827 | | E(DIHE)=2255.754 E(IMPR)=182.682 E(VDW )=1208.189 E(ELEC)=-20352.521 | | E(HARM)=0.000 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=24.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.769 E(kin)=12.151 temperature=0.851 | | Etotal =13.476 grad(E)=0.199 E(BOND)=14.853 E(ANGL)=11.306 | | E(DIHE)=2.721 E(IMPR)=6.103 E(VDW )=19.564 E(ELEC)=28.383 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13201.599 E(kin)=1804.020 temperature=126.324 | | Etotal =-15005.619 grad(E)=18.341 E(BOND)=977.451 E(ANGL)=640.779 | | E(DIHE)=2258.248 E(IMPR)=185.706 E(VDW )=1171.139 E(ELEC)=-20273.778 | | E(HARM)=0.000 E(CDIH)=10.038 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 150 steps ----------------------- | E(kin)+E(total)=117.335 E(kin)=29.165 temperature=2.042 | | Etotal =93.838 grad(E)=0.373 E(BOND)=16.633 E(ANGL)=25.742 | | E(DIHE)=6.016 E(IMPR)=6.633 E(VDW )=48.350 E(ELEC)=103.615 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=2.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13290.010 E(kin)=1781.161 temperature=124.723 | | Etotal =-15071.171 grad(E)=18.277 E(BOND)=975.572 E(ANGL)=649.346 | | E(DIHE)=2254.820 E(IMPR)=184.334 E(VDW )=1258.471 E(ELEC)=-20423.642 | | E(HARM)=0.000 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=21.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13279.803 E(kin)=1785.485 temperature=125.026 | | Etotal =-15065.288 grad(E)=18.132 E(BOND)=965.771 E(ANGL)=635.193 | | E(DIHE)=2258.258 E(IMPR)=179.804 E(VDW )=1240.459 E(ELEC)=-20376.790 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=22.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.263 E(kin)=12.647 temperature=0.886 | | Etotal =16.598 grad(E)=0.198 E(BOND)=13.764 E(ANGL)=15.719 | | E(DIHE)=4.541 E(IMPR)=8.032 E(VDW )=15.134 E(ELEC)=36.275 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=2.785 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13221.150 E(kin)=1799.386 temperature=125.999 | | Etotal =-15020.536 grad(E)=18.289 E(BOND)=974.531 E(ANGL)=639.382 | | E(DIHE)=2258.251 E(IMPR)=184.230 E(VDW )=1188.469 E(ELEC)=-20299.531 | | E(HARM)=0.000 E(CDIH)=9.800 E(NCS )=0.000 E(NOE )=24.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.257 E(kin)=27.246 temperature=1.908 | | Etotal =85.677 grad(E)=0.350 E(BOND)=16.746 E(ANGL)=23.762 | | E(DIHE)=5.683 E(IMPR)=7.460 E(VDW )=52.073 E(ELEC)=101.837 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=2.461 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.00286 -0.01442 -0.00044 ang. mom. [amu A/ps] : 78547.78050-137058.34185-135687.92117 kin. ener. [Kcal/mol] : 0.06190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-13605.264 E(kin)=1441.160 temperature=100.915 | | Etotal =-15046.424 grad(E)=18.411 E(BOND)=975.572 E(ANGL)=674.093 | | E(DIHE)=2254.820 E(IMPR)=184.334 E(VDW )=1258.471 E(ELEC)=-20423.642 | | E(HARM)=0.000 E(CDIH)=8.910 E(NCS )=0.000 E(NOE )=21.018 | | 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 634891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14020.841 E(kin)=1443.683 temperature=101.092 | | Etotal =-15464.524 grad(E)=16.214 E(BOND)=896.150 E(ANGL)=531.288 | | E(DIHE)=2258.811 E(IMPR)=157.977 E(VDW )=1279.316 E(ELEC)=-20619.612 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=23.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13871.066 E(kin)=1477.909 temperature=103.488 | | Etotal =-15348.976 grad(E)=16.796 E(BOND)=910.152 E(ANGL)=571.150 | | E(DIHE)=2253.017 E(IMPR)=160.820 E(VDW )=1241.189 E(ELEC)=-20517.664 | | E(HARM)=0.000 E(CDIH)=9.114 E(NCS )=0.000 E(NOE )=23.246 | | 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)=132.693 E(kin)=29.885 temperature=2.093 | | Etotal =110.749 grad(E)=0.412 E(BOND)=30.717 E(ANGL)=30.482 | | E(DIHE)=2.939 E(IMPR)=5.158 E(VDW )=14.103 E(ELEC)=62.898 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14048.396 E(kin)=1426.882 temperature=99.915 | | Etotal =-15475.278 grad(E)=16.634 E(BOND)=929.058 E(ANGL)=545.208 | | E(DIHE)=2262.370 E(IMPR)=158.965 E(VDW )=1321.550 E(ELEC)=-20718.058 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=15.691 | | 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)=-14035.479 E(kin)=1431.643 temperature=100.248 | | Etotal =-15467.122 grad(E)=16.399 E(BOND)=899.001 E(ANGL)=538.175 | | E(DIHE)=2256.516 E(IMPR)=160.931 E(VDW )=1308.046 E(ELEC)=-20663.124 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=23.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.926 E(kin)=10.842 temperature=0.759 | | Etotal =14.046 grad(E)=0.135 E(BOND)=20.472 E(ANGL)=11.471 | | E(DIHE)=4.665 E(IMPR)=4.561 E(VDW )=8.445 E(ELEC)=24.803 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13953.273 E(kin)=1454.776 temperature=101.868 | | Etotal =-15408.049 grad(E)=16.597 E(BOND)=904.576 E(ANGL)=554.663 | | E(DIHE)=2254.766 E(IMPR)=160.876 E(VDW )=1274.618 E(ELEC)=-20590.394 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=23.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.943 E(kin)=32.256 temperature=2.259 | | Etotal =98.595 grad(E)=0.366 E(BOND)=26.691 E(ANGL)=28.323 | | E(DIHE)=4.273 E(IMPR)=4.869 E(VDW )=35.392 E(ELEC)=87.036 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=3.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14065.103 E(kin)=1434.076 temperature=100.419 | | Etotal =-15499.179 grad(E)=16.195 E(BOND)=908.595 E(ANGL)=547.739 | | E(DIHE)=2261.338 E(IMPR)=152.150 E(VDW )=1227.501 E(ELEC)=-20630.065 | | E(HARM)=0.000 E(CDIH)=8.954 E(NCS )=0.000 E(NOE )=24.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14077.739 E(kin)=1429.789 temperature=100.119 | | Etotal =-15507.528 grad(E)=16.272 E(BOND)=893.492 E(ANGL)=542.912 | | E(DIHE)=2261.239 E(IMPR)=163.447 E(VDW )=1285.361 E(ELEC)=-20684.194 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=21.881 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.070 E(kin)=11.770 temperature=0.824 | | Etotal =12.846 grad(E)=0.164 E(BOND)=20.262 E(ANGL)=8.381 | | E(DIHE)=1.835 E(IMPR)=4.522 E(VDW )=32.658 E(ELEC)=41.584 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=2.455 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13994.762 E(kin)=1446.447 temperature=101.285 | | Etotal =-15441.209 grad(E)=16.489 E(BOND)=900.881 E(ANGL)=550.746 | | E(DIHE)=2256.924 E(IMPR)=161.733 E(VDW )=1278.199 E(ELEC)=-20621.661 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=22.757 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.859 E(kin)=29.641 temperature=2.076 | | Etotal =93.460 grad(E)=0.349 E(BOND)=25.280 E(ANGL)=24.267 | | E(DIHE)=4.755 E(IMPR)=4.908 E(VDW )=34.874 E(ELEC)=87.074 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=3.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14058.025 E(kin)=1428.377 temperature=100.020 | | Etotal =-15486.401 grad(E)=16.392 E(BOND)=913.283 E(ANGL)=562.308 | | E(DIHE)=2261.815 E(IMPR)=161.371 E(VDW )=1251.152 E(ELEC)=-20670.518 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=24.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14063.850 E(kin)=1427.345 temperature=99.947 | | Etotal =-15491.195 grad(E)=16.313 E(BOND)=887.230 E(ANGL)=547.492 | | E(DIHE)=2267.071 E(IMPR)=162.109 E(VDW )=1220.902 E(ELEC)=-20610.087 | | E(HARM)=0.000 E(CDIH)=9.641 E(NCS )=0.000 E(NOE )=24.448 | | 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)=4.791 E(kin)=8.020 temperature=0.562 | | Etotal =9.064 grad(E)=0.163 E(BOND)=19.623 E(ANGL)=9.318 | | E(DIHE)=3.911 E(IMPR)=6.673 E(VDW )=11.634 E(ELEC)=21.488 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=1.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14012.034 E(kin)=1441.672 temperature=100.951 | | Etotal =-15453.705 grad(E)=16.445 E(BOND)=897.468 E(ANGL)=549.932 | | E(DIHE)=2259.461 E(IMPR)=161.827 E(VDW )=1263.875 E(ELEC)=-20618.768 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=23.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.390 E(kin)=27.266 temperature=1.909 | | Etotal =83.905 grad(E)=0.322 E(BOND)=24.709 E(ANGL)=21.572 | | E(DIHE)=6.331 E(IMPR)=5.406 E(VDW )=39.517 E(ELEC)=76.334 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.00527 -0.00757 -0.00878 ang. mom. [amu A/ps] :-101080.46584 -94847.48781 51634.30922 kin. ener. [Kcal/mol] : 0.04641 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-14433.143 E(kin)=1053.258 temperature=73.753 | | Etotal =-15486.401 grad(E)=16.392 E(BOND)=913.283 E(ANGL)=562.308 | | E(DIHE)=2261.815 E(IMPR)=161.371 E(VDW )=1251.152 E(ELEC)=-20670.518 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=24.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14806.304 E(kin)=1083.007 temperature=75.836 | | Etotal =-15889.311 grad(E)=14.203 E(BOND)=833.941 E(ANGL)=468.813 | | E(DIHE)=2253.744 E(IMPR)=138.485 E(VDW )=1280.613 E(ELEC)=-20897.501 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=23.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14659.897 E(kin)=1116.646 temperature=78.191 | | Etotal =-15776.542 grad(E)=14.710 E(BOND)=825.257 E(ANGL)=486.274 | | E(DIHE)=2256.926 E(IMPR)=145.263 E(VDW )=1245.742 E(ELEC)=-20770.459 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=24.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.428 E(kin)=23.714 temperature=1.661 | | Etotal =102.531 grad(E)=0.449 E(BOND)=24.699 E(ANGL)=21.409 | | E(DIHE)=3.009 E(IMPR)=3.756 E(VDW )=13.625 E(ELEC)=79.177 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14856.327 E(kin)=1077.296 temperature=75.436 | | Etotal =-15933.623 grad(E)=14.064 E(BOND)=834.406 E(ANGL)=444.630 | | E(DIHE)=2258.477 E(IMPR)=146.238 E(VDW )=1325.118 E(ELEC)=-20969.330 | | E(HARM)=0.000 E(CDIH)=9.486 E(NCS )=0.000 E(NOE )=17.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14826.576 E(kin)=1076.996 temperature=75.415 | | Etotal =-15903.572 grad(E)=14.197 E(BOND)=810.144 E(ANGL)=463.088 | | E(DIHE)=2254.834 E(IMPR)=143.601 E(VDW )=1333.613 E(ELEC)=-20936.935 | | E(HARM)=0.000 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=20.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.422 E(kin)=9.655 temperature=0.676 | | Etotal =18.493 grad(E)=0.214 E(BOND)=21.313 E(ANGL)=11.409 | | E(DIHE)=2.856 E(IMPR)=5.024 E(VDW )=20.973 E(ELEC)=36.683 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14743.236 E(kin)=1096.821 temperature=76.803 | | Etotal =-15840.057 grad(E)=14.453 E(BOND)=817.700 E(ANGL)=474.681 | | E(DIHE)=2255.880 E(IMPR)=144.432 E(VDW )=1289.678 E(ELEC)=-20853.697 | | E(HARM)=0.000 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=22.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.525 E(kin)=26.848 temperature=1.880 | | Etotal =97.270 grad(E)=0.435 E(BOND)=24.274 E(ANGL)=20.704 | | E(DIHE)=3.114 E(IMPR)=4.513 E(VDW )=47.361 E(ELEC)=103.614 | | E(HARM)=0.000 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14863.052 E(kin)=1083.523 temperature=75.872 | | Etotal =-15946.575 grad(E)=13.938 E(BOND)=809.230 E(ANGL)=450.584 | | E(DIHE)=2251.892 E(IMPR)=137.800 E(VDW )=1334.425 E(ELEC)=-20958.407 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=19.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14862.883 E(kin)=1071.985 temperature=75.064 | | Etotal =-15934.868 grad(E)=14.055 E(BOND)=808.631 E(ANGL)=451.831 | | E(DIHE)=2255.283 E(IMPR)=141.379 E(VDW )=1319.532 E(ELEC)=-20941.157 | | E(HARM)=0.000 E(CDIH)=8.375 E(NCS )=0.000 E(NOE )=21.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.283 E(kin)=10.668 temperature=0.747 | | Etotal =11.232 grad(E)=0.186 E(BOND)=20.308 E(ANGL)=8.227 | | E(DIHE)=4.038 E(IMPR)=5.086 E(VDW )=12.119 E(ELEC)=24.249 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=2.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14783.119 E(kin)=1088.542 temperature=76.223 | | Etotal =-15871.661 grad(E)=14.320 E(BOND)=814.677 E(ANGL)=467.064 | | E(DIHE)=2255.681 E(IMPR)=143.414 E(VDW )=1299.629 E(ELEC)=-20882.850 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=22.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.053 E(kin)=25.604 temperature=1.793 | | Etotal =91.363 grad(E)=0.416 E(BOND)=23.422 E(ANGL)=20.600 | | E(DIHE)=3.461 E(IMPR)=4.926 E(VDW )=41.742 E(ELEC)=95.148 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14857.002 E(kin)=1066.399 temperature=74.673 | | Etotal =-15923.402 grad(E)=14.077 E(BOND)=811.568 E(ANGL)=482.834 | | E(DIHE)=2255.444 E(IMPR)=137.775 E(VDW )=1349.460 E(ELEC)=-20985.957 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=19.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14868.795 E(kin)=1069.914 temperature=74.919 | | Etotal =-15938.708 grad(E)=14.046 E(BOND)=804.211 E(ANGL)=464.676 | | E(DIHE)=2253.223 E(IMPR)=139.004 E(VDW )=1321.345 E(ELEC)=-20949.722 | | E(HARM)=0.000 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=21.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.379 E(kin)=9.440 temperature=0.661 | | Etotal =10.755 grad(E)=0.132 E(BOND)=22.478 E(ANGL)=9.739 | | E(DIHE)=2.263 E(IMPR)=4.515 E(VDW )=20.344 E(ELEC)=31.705 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14804.538 E(kin)=1083.885 temperature=75.897 | | Etotal =-15888.423 grad(E)=14.252 E(BOND)=812.061 E(ANGL)=466.467 | | E(DIHE)=2255.067 E(IMPR)=142.312 E(VDW )=1305.058 E(ELEC)=-20899.568 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=21.988 | | 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 200 steps ----------------------- | E(kin)+E(total)=103.914 E(kin)=24.062 temperature=1.685 | | Etotal =84.453 grad(E)=0.385 E(BOND)=23.628 E(ANGL)=18.522 | | E(DIHE)=3.376 E(IMPR)=5.191 E(VDW )=38.713 E(ELEC)=88.767 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=2.750 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.00536 -0.00431 0.01093 ang. mom. [amu A/ps] : -56503.85263 -1659.37648 15933.01811 kin. ener. [Kcal/mol] : 0.04773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-15206.369 E(kin)=717.033 temperature=50.209 | | Etotal =-15923.402 grad(E)=14.077 E(BOND)=811.568 E(ANGL)=482.834 | | E(DIHE)=2255.444 E(IMPR)=137.775 E(VDW )=1349.460 E(ELEC)=-20985.957 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=19.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15597.467 E(kin)=734.218 temperature=51.412 | | Etotal =-16331.685 grad(E)=11.345 E(BOND)=728.759 E(ANGL)=382.282 | | E(DIHE)=2250.915 E(IMPR)=113.580 E(VDW )=1366.213 E(ELEC)=-21199.503 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=18.876 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15453.830 E(kin)=761.546 temperature=53.326 | | Etotal =-16215.376 grad(E)=12.049 E(BOND)=736.288 E(ANGL)=405.761 | | E(DIHE)=2251.330 E(IMPR)=120.564 E(VDW )=1323.992 E(ELEC)=-21079.753 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=19.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.002 E(kin)=26.368 temperature=1.846 | | Etotal =98.114 grad(E)=0.523 E(BOND)=18.270 E(ANGL)=22.603 | | E(DIHE)=1.760 E(IMPR)=5.633 E(VDW )=18.631 E(ELEC)=63.990 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=0.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15636.346 E(kin)=719.283 temperature=50.367 | | Etotal =-16355.629 grad(E)=11.251 E(BOND)=733.774 E(ANGL)=369.706 | | E(DIHE)=2242.472 E(IMPR)=122.378 E(VDW )=1383.941 E(ELEC)=-21235.142 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=19.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15620.490 E(kin)=718.327 temperature=50.300 | | Etotal =-16338.818 grad(E)=11.432 E(BOND)=724.027 E(ANGL)=380.075 | | E(DIHE)=2248.103 E(IMPR)=119.076 E(VDW )=1381.417 E(ELEC)=-21219.954 | | E(HARM)=0.000 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=20.787 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.908 E(kin)=9.018 temperature=0.631 | | Etotal =11.441 grad(E)=0.181 E(BOND)=10.045 E(ANGL)=5.871 | | E(DIHE)=2.830 E(IMPR)=2.709 E(VDW )=5.739 E(ELEC)=11.578 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=1.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15537.160 E(kin)=739.937 temperature=51.813 | | Etotal =-16277.097 grad(E)=11.740 E(BOND)=730.157 E(ANGL)=392.918 | | E(DIHE)=2249.717 E(IMPR)=119.820 E(VDW )=1352.705 E(ELEC)=-21149.854 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=19.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.593 E(kin)=29.245 temperature=2.048 | | Etotal =93.210 grad(E)=0.498 E(BOND)=15.967 E(ANGL)=20.919 | | E(DIHE)=2.856 E(IMPR)=4.482 E(VDW )=31.850 E(ELEC)=83.836 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=1.476 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15631.164 E(kin)=716.760 temperature=50.190 | | Etotal =-16347.923 grad(E)=11.346 E(BOND)=723.781 E(ANGL)=383.565 | | E(DIHE)=2247.746 E(IMPR)=119.103 E(VDW )=1366.414 E(ELEC)=-21217.410 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=21.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15639.016 E(kin)=713.516 temperature=49.963 | | Etotal =-16352.532 grad(E)=11.348 E(BOND)=719.177 E(ANGL)=380.669 | | E(DIHE)=2246.206 E(IMPR)=118.040 E(VDW )=1393.355 E(ELEC)=-21237.854 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=20.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.592 E(kin)=6.586 temperature=0.461 | | Etotal =7.799 grad(E)=0.159 E(BOND)=9.460 E(ANGL)=5.890 | | E(DIHE)=2.157 E(IMPR)=2.589 E(VDW )=8.540 E(ELEC)=13.067 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=1.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15571.112 E(kin)=731.130 temperature=51.196 | | Etotal =-16302.242 grad(E)=11.610 E(BOND)=726.497 E(ANGL)=388.835 | | E(DIHE)=2248.547 E(IMPR)=119.227 E(VDW )=1366.255 E(ELEC)=-21179.187 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=20.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.102 E(kin)=27.198 temperature=1.905 | | Etotal =84.124 grad(E)=0.456 E(BOND)=15.053 E(ANGL)=18.348 | | E(DIHE)=3.119 E(IMPR)=4.041 E(VDW )=32.677 E(ELEC)=80.396 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=1.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15612.302 E(kin)=703.139 temperature=49.236 | | Etotal =-16315.441 grad(E)=11.695 E(BOND)=731.068 E(ANGL)=402.954 | | E(DIHE)=2253.026 E(IMPR)=114.772 E(VDW )=1412.029 E(ELEC)=-21257.326 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=19.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15628.518 E(kin)=711.630 temperature=49.831 | | Etotal =-16340.148 grad(E)=11.391 E(BOND)=721.512 E(ANGL)=389.222 | | E(DIHE)=2249.326 E(IMPR)=114.212 E(VDW )=1373.550 E(ELEC)=-21217.477 | | E(HARM)=0.000 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=21.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.170 E(kin)=5.666 temperature=0.397 | | Etotal =9.992 grad(E)=0.120 E(BOND)=8.439 E(ANGL)=5.406 | | E(DIHE)=1.545 E(IMPR)=2.482 E(VDW )=17.357 E(ELEC)=15.972 | | E(HARM)=0.000 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=1.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15585.464 E(kin)=726.255 temperature=50.855 | | Etotal =-16311.718 grad(E)=11.555 E(BOND)=725.251 E(ANGL)=388.932 | | E(DIHE)=2248.741 E(IMPR)=117.973 E(VDW )=1368.079 E(ELEC)=-21188.760 | | E(HARM)=0.000 E(CDIH)=7.545 E(NCS )=0.000 E(NOE )=20.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.912 E(kin)=25.182 temperature=1.763 | | Etotal =74.847 grad(E)=0.411 E(BOND)=13.871 E(ANGL)=16.119 | | E(DIHE)=2.830 E(IMPR)=4.302 E(VDW )=29.768 E(ELEC)=72.016 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=1.472 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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 4791 SELRPN: 849 atoms have been selected out of 4791 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 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 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 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 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 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 velocity [A/ps] : -0.00241 0.00420 -0.01530 ang. mom. [amu A/ps] : -14837.74498 -10875.94200 -60156.24017 kin. ener. [Kcal/mol] : 0.07373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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)=-15960.273 E(kin)=355.168 temperature=24.870 | | Etotal =-16315.441 grad(E)=11.695 E(BOND)=731.068 E(ANGL)=402.954 | | E(DIHE)=2253.026 E(IMPR)=114.772 E(VDW )=1412.029 E(ELEC)=-21257.326 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=19.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16355.796 E(kin)=370.829 temperature=25.967 | | Etotal =-16726.625 grad(E)=8.131 E(BOND)=638.841 E(ANGL)=311.757 | | E(DIHE)=2247.340 E(IMPR)=98.117 E(VDW )=1398.721 E(ELEC)=-21449.087 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=20.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16212.945 E(kin)=405.245 temperature=28.377 | | Etotal =-16618.190 grad(E)=8.767 E(BOND)=647.210 E(ANGL)=327.046 | | E(DIHE)=2247.946 E(IMPR)=100.500 E(VDW )=1376.054 E(ELEC)=-21345.604 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=20.502 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.299 E(kin)=27.575 temperature=1.931 | | Etotal =98.458 grad(E)=0.756 E(BOND)=18.138 E(ANGL)=20.719 | | E(DIHE)=1.093 E(IMPR)=3.565 E(VDW )=15.665 E(ELEC)=56.690 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=1.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16393.978 E(kin)=357.200 temperature=25.012 | | Etotal =-16751.178 grad(E)=7.771 E(BOND)=649.738 E(ANGL)=297.909 | | E(DIHE)=2249.055 E(IMPR)=102.708 E(VDW )=1461.881 E(ELEC)=-21537.726 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=18.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16378.731 E(kin)=361.185 temperature=25.291 | | Etotal =-16739.916 grad(E)=7.926 E(BOND)=634.539 E(ANGL)=305.831 | | E(DIHE)=2246.264 E(IMPR)=99.746 E(VDW )=1455.606 E(ELEC)=-21508.785 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=19.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.550 E(kin)=7.082 temperature=0.496 | | Etotal =11.787 grad(E)=0.253 E(BOND)=9.086 E(ANGL)=5.946 | | E(DIHE)=1.567 E(IMPR)=2.392 E(VDW )=19.769 E(ELEC)=27.461 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=0.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16295.838 E(kin)=383.215 temperature=26.834 | | Etotal =-16679.053 grad(E)=8.346 E(BOND)=640.874 E(ANGL)=316.439 | | E(DIHE)=2247.105 E(IMPR)=100.123 E(VDW )=1415.830 E(ELEC)=-21427.195 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=20.177 | | E(COUP)=0.000 E(CARB)=0.000 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)=119.007 E(kin)=29.842 temperature=2.090 | | Etotal =92.848 grad(E)=0.703 E(BOND)=15.682 E(ANGL)=18.570 | | E(DIHE)=1.591 E(IMPR)=3.059 E(VDW )=43.592 E(ELEC)=92.957 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=1.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16393.390 E(kin)=368.204 temperature=25.783 | | Etotal =-16761.594 grad(E)=7.613 E(BOND)=640.039 E(ANGL)=300.133 | | E(DIHE)=2246.076 E(IMPR)=102.647 E(VDW )=1441.449 E(ELEC)=-21518.903 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=20.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16395.005 E(kin)=357.230 temperature=25.014 | | Etotal =-16752.235 grad(E)=7.840 E(BOND)=636.068 E(ANGL)=305.063 | | E(DIHE)=2246.172 E(IMPR)=99.750 E(VDW )=1459.924 E(ELEC)=-21526.038 | | E(HARM)=0.000 E(CDIH)=7.028 E(NCS )=0.000 E(NOE )=19.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.715 E(kin)=5.248 temperature=0.367 | | Etotal =6.177 grad(E)=0.151 E(BOND)=8.320 E(ANGL)=4.027 | | E(DIHE)=1.500 E(IMPR)=2.063 E(VDW )=6.385 E(ELEC)=10.213 | | E(HARM)=0.000 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=0.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16328.894 E(kin)=374.553 temperature=26.227 | | Etotal =-16703.447 grad(E)=8.178 E(BOND)=639.272 E(ANGL)=312.647 | | E(DIHE)=2246.794 E(IMPR)=99.999 E(VDW )=1430.528 E(ELEC)=-21460.142 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=20.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.851 E(kin)=27.440 temperature=1.921 | | Etotal =83.367 grad(E)=0.628 E(BOND)=13.862 E(ANGL)=16.250 | | E(DIHE)=1.622 E(IMPR)=2.773 E(VDW )=41.382 E(ELEC)=89.256 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=1.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16372.560 E(kin)=350.855 temperature=24.568 | | Etotal =-16723.416 grad(E)=8.150 E(BOND)=643.026 E(ANGL)=319.038 | | E(DIHE)=2246.831 E(IMPR)=100.126 E(VDW )=1418.566 E(ELEC)=-21475.975 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=18.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16385.693 E(kin)=354.239 temperature=24.805 | | Etotal =-16739.932 grad(E)=7.899 E(BOND)=631.564 E(ANGL)=312.462 | | E(DIHE)=2246.664 E(IMPR)=98.662 E(VDW )=1419.580 E(ELEC)=-21474.330 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=18.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.361 E(kin)=3.381 temperature=0.237 | | Etotal =7.758 grad(E)=0.079 E(BOND)=8.040 E(ANGL)=4.693 | | E(DIHE)=1.409 E(IMPR)=1.519 E(VDW )=7.624 E(ELEC)=13.126 | | E(HARM)=0.000 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=1.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16343.094 E(kin)=369.475 temperature=25.872 | | Etotal =-16712.568 grad(E)=8.108 E(BOND)=637.345 E(ANGL)=312.600 | | E(DIHE)=2246.762 E(IMPR)=99.664 E(VDW )=1427.791 E(ELEC)=-21463.689 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=19.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.638 E(kin)=25.396 temperature=1.778 | | Etotal =74.008 grad(E)=0.559 E(BOND)=13.093 E(ANGL)=14.267 | | E(DIHE)=1.573 E(IMPR)=2.584 E(VDW )=36.351 E(ELEC)=77.819 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.27383 -6.57913 -18.32445 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= 14373 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16723.416 grad(E)=8.150 E(BOND)=643.026 E(ANGL)=319.038 | | E(DIHE)=2246.831 E(IMPR)=100.126 E(VDW )=1418.566 E(ELEC)=-21475.975 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=18.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16731.408 grad(E)=7.837 E(BOND)=639.464 E(ANGL)=315.757 | | E(DIHE)=2246.842 E(IMPR)=99.145 E(VDW )=1418.430 E(ELEC)=-21475.973 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=18.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16789.157 grad(E)=5.373 E(BOND)=612.167 E(ANGL)=292.336 | | E(DIHE)=2246.981 E(IMPR)=93.446 E(VDW )=1417.294 E(ELEC)=-21475.962 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=18.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16828.792 grad(E)=5.092 E(BOND)=584.908 E(ANGL)=277.820 | | E(DIHE)=2247.432 E(IMPR)=97.064 E(VDW )=1415.698 E(ELEC)=-21475.951 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=17.954 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16841.073 grad(E)=7.555 E(BOND)=565.365 E(ANGL)=275.092 | | E(DIHE)=2247.476 E(IMPR)=107.702 E(VDW )=1413.443 E(ELEC)=-21474.300 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=17.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16852.964 grad(E)=3.917 E(BOND)=570.924 E(ANGL)=275.092 | | E(DIHE)=2247.427 E(IMPR)=90.091 E(VDW )=1414.317 E(ELEC)=-21474.981 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=17.849 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16875.130 grad(E)=2.480 E(BOND)=559.736 E(ANGL)=268.635 | | E(DIHE)=2247.229 E(IMPR)=86.046 E(VDW )=1413.072 E(ELEC)=-21473.975 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=17.765 | | E(COUP)=0.000 E(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 =-16884.743 grad(E)=2.735 E(BOND)=554.290 E(ANGL)=264.255 | | E(DIHE)=2247.073 E(IMPR)=86.529 E(VDW )=1411.721 E(ELEC)=-21472.755 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=17.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16895.138 grad(E)=3.655 E(BOND)=548.884 E(ANGL)=260.591 | | E(DIHE)=2246.799 E(IMPR)=87.929 E(VDW )=1410.116 E(ELEC)=-21473.291 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=17.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16896.397 grad(E)=2.667 E(BOND)=549.553 E(ANGL)=261.032 | | E(DIHE)=2246.841 E(IMPR)=84.948 E(VDW )=1410.486 E(ELEC)=-21473.156 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=17.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16907.140 grad(E)=2.997 E(BOND)=545.435 E(ANGL)=257.908 | | E(DIHE)=2246.615 E(IMPR)=85.746 E(VDW )=1408.697 E(ELEC)=-21475.292 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=17.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16907.151 grad(E)=2.905 E(BOND)=545.492 E(ANGL)=257.964 | | E(DIHE)=2246.620 E(IMPR)=85.497 E(VDW )=1408.748 E(ELEC)=-21475.227 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=17.662 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16920.291 grad(E)=2.172 E(BOND)=543.630 E(ANGL)=254.815 | | E(DIHE)=2246.484 E(IMPR)=83.406 E(VDW )=1406.666 E(ELEC)=-21479.128 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=17.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16920.971 grad(E)=2.665 E(BOND)=543.845 E(ANGL)=254.407 | | E(DIHE)=2246.464 E(IMPR)=84.544 E(VDW )=1406.131 E(ELEC)=-21480.234 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=17.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16930.200 grad(E)=2.897 E(BOND)=544.429 E(ANGL)=251.870 | | E(DIHE)=2246.292 E(IMPR)=85.868 E(VDW )=1403.753 E(ELEC)=-21486.582 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=17.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16930.609 grad(E)=2.359 E(BOND)=543.978 E(ANGL)=252.064 | | E(DIHE)=2246.315 E(IMPR)=84.302 E(VDW )=1404.124 E(ELEC)=-21485.502 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=17.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16941.432 grad(E)=1.706 E(BOND)=544.307 E(ANGL)=249.815 | | E(DIHE)=2246.034 E(IMPR)=82.439 E(VDW )=1402.572 E(ELEC)=-21490.868 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=18.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16943.926 grad(E)=2.411 E(BOND)=546.351 E(ANGL)=249.139 | | E(DIHE)=2245.875 E(IMPR)=83.655 E(VDW )=1401.569 E(ELEC)=-21494.939 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=18.114 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16958.669 grad(E)=2.373 E(BOND)=547.568 E(ANGL)=247.469 | | E(DIHE)=2245.854 E(IMPR)=83.427 E(VDW )=1399.151 E(ELEC)=-21506.538 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=18.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16958.840 grad(E)=2.641 E(BOND)=548.128 E(ANGL)=247.618 | | E(DIHE)=2245.869 E(IMPR)=84.132 E(VDW )=1398.926 E(ELEC)=-21507.923 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=18.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16962.807 grad(E)=4.686 E(BOND)=552.826 E(ANGL)=247.898 | | E(DIHE)=2245.437 E(IMPR)=91.450 E(VDW )=1396.888 E(ELEC)=-21521.867 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=18.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16967.439 grad(E)=2.463 E(BOND)=549.675 E(ANGL)=247.203 | | E(DIHE)=2245.597 E(IMPR)=83.990 E(VDW )=1397.588 E(ELEC)=-21515.974 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=18.481 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.853 grad(E)=1.423 E(BOND)=551.461 E(ANGL)=245.446 | | E(DIHE)=2245.266 E(IMPR)=82.477 E(VDW )=1396.571 E(ELEC)=-21522.698 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=18.491 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16977.529 grad(E)=1.717 E(BOND)=552.949 E(ANGL)=245.248 | | E(DIHE)=2245.173 E(IMPR)=83.145 E(VDW )=1396.304 E(ELEC)=-21525.041 | | E(HARM)=0.000 E(CDIH)=6.196 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.075 grad(E)=1.731 E(BOND)=552.537 E(ANGL)=244.316 | | E(DIHE)=2245.053 E(IMPR)=82.635 E(VDW )=1395.664 E(ELEC)=-21527.931 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=18.439 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16983.172 grad(E)=1.976 E(BOND)=552.648 E(ANGL)=244.283 | | E(DIHE)=2245.041 E(IMPR)=82.993 E(VDW )=1395.584 E(ELEC)=-21528.367 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=18.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16987.929 grad(E)=2.267 E(BOND)=551.724 E(ANGL)=244.210 | | E(DIHE)=2244.962 E(IMPR)=82.766 E(VDW )=1394.950 E(ELEC)=-21531.038 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=18.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16988.049 grad(E)=1.942 E(BOND)=551.718 E(ANGL)=244.140 | | E(DIHE)=2244.970 E(IMPR)=82.264 E(VDW )=1395.021 E(ELEC)=-21530.676 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=18.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.676 grad(E)=1.355 E(BOND)=549.771 E(ANGL)=244.089 | | E(DIHE)=2244.895 E(IMPR)=80.841 E(VDW )=1394.441 E(ELEC)=-21533.072 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=18.195 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16995.988 grad(E)=1.855 E(BOND)=549.231 E(ANGL)=244.660 | | E(DIHE)=2244.884 E(IMPR)=81.509 E(VDW )=1394.159 E(ELEC)=-21534.706 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=18.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17002.602 grad(E)=1.960 E(BOND)=547.405 E(ANGL)=245.113 | | E(DIHE)=2244.748 E(IMPR)=81.895 E(VDW )=1393.506 E(ELEC)=-21539.350 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=17.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.654 grad(E)=1.795 E(BOND)=547.401 E(ANGL)=244.993 | | E(DIHE)=2244.756 E(IMPR)=81.537 E(VDW )=1393.540 E(ELEC)=-21538.975 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=17.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17006.307 grad(E)=2.121 E(BOND)=546.989 E(ANGL)=244.481 | | E(DIHE)=2244.953 E(IMPR)=82.464 E(VDW )=1393.469 E(ELEC)=-21542.559 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=17.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17007.061 grad(E)=1.406 E(BOND)=546.665 E(ANGL)=244.430 | | E(DIHE)=2244.884 E(IMPR)=81.082 E(VDW )=1393.449 E(ELEC)=-21541.514 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=17.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.783 grad(E)=1.057 E(BOND)=545.731 E(ANGL)=243.397 | | E(DIHE)=2244.901 E(IMPR)=80.629 E(VDW )=1393.488 E(ELEC)=-21542.780 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=17.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17011.387 grad(E)=1.465 E(BOND)=545.571 E(ANGL)=243.079 | | E(DIHE)=2244.924 E(IMPR)=81.211 E(VDW )=1393.550 E(ELEC)=-21543.532 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=17.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17015.183 grad(E)=2.140 E(BOND)=544.919 E(ANGL)=241.519 | | E(DIHE)=2244.860 E(IMPR)=82.627 E(VDW )=1393.872 E(ELEC)=-21546.887 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=17.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.241 grad(E)=1.899 E(BOND)=544.919 E(ANGL)=241.633 | | E(DIHE)=2244.865 E(IMPR)=82.145 E(VDW )=1393.826 E(ELEC)=-21546.522 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=17.819 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17020.444 grad(E)=1.162 E(BOND)=545.158 E(ANGL)=240.801 | | E(DIHE)=2244.947 E(IMPR)=81.039 E(VDW )=1394.256 E(ELEC)=-21550.703 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=17.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17021.169 grad(E)=1.467 E(BOND)=545.843 E(ANGL)=240.748 | | E(DIHE)=2245.007 E(IMPR)=81.445 E(VDW )=1394.563 E(ELEC)=-21552.939 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=17.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17024.904 grad(E)=1.688 E(BOND)=546.812 E(ANGL)=240.539 | | E(DIHE)=2245.102 E(IMPR)=81.577 E(VDW )=1395.204 E(ELEC)=-21558.325 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=18.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17024.916 grad(E)=1.786 E(BOND)=546.910 E(ANGL)=240.552 | | E(DIHE)=2245.109 E(IMPR)=81.719 E(VDW )=1395.247 E(ELEC)=-21558.643 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=18.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17029.063 grad(E)=1.186 E(BOND)=548.467 E(ANGL)=240.752 | | E(DIHE)=2245.090 E(IMPR)=80.665 E(VDW )=1396.267 E(ELEC)=-21564.492 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=18.127 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17029.110 grad(E)=1.310 E(BOND)=548.771 E(ANGL)=240.848 | | E(DIHE)=2245.090 E(IMPR)=80.774 E(VDW )=1396.402 E(ELEC)=-21565.186 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=18.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.338 grad(E)=1.001 E(BOND)=548.544 E(ANGL)=240.276 | | E(DIHE)=2244.917 E(IMPR)=80.496 E(VDW )=1397.124 E(ELEC)=-21567.867 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=18.181 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17033.063 grad(E)=1.450 E(BOND)=548.877 E(ANGL)=240.138 | | E(DIHE)=2244.801 E(IMPR)=81.105 E(VDW )=1397.714 E(ELEC)=-21569.865 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=18.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17035.369 grad(E)=1.939 E(BOND)=550.023 E(ANGL)=239.360 | | E(DIHE)=2244.565 E(IMPR)=81.769 E(VDW )=1399.109 E(ELEC)=-21574.374 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=18.264 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17035.853 grad(E)=1.300 E(BOND)=549.448 E(ANGL)=239.430 | | E(DIHE)=2244.630 E(IMPR)=80.847 E(VDW )=1398.674 E(ELEC)=-21573.054 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=18.249 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17038.739 grad(E)=0.907 E(BOND)=550.124 E(ANGL)=238.243 | | E(DIHE)=2244.591 E(IMPR)=80.594 E(VDW )=1399.483 E(ELEC)=-21575.980 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=18.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17039.015 grad(E)=1.164 E(BOND)=550.640 E(ANGL)=237.903 | | E(DIHE)=2244.583 E(IMPR)=80.989 E(VDW )=1399.847 E(ELEC)=-21577.202 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=18.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17042.075 grad(E)=0.991 E(BOND)=550.909 E(ANGL)=237.265 | | E(DIHE)=2244.495 E(IMPR)=80.773 E(VDW )=1400.885 E(ELEC)=-21580.690 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=18.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17042.202 grad(E)=1.204 E(BOND)=551.151 E(ANGL)=237.213 | | E(DIHE)=2244.479 E(IMPR)=81.044 E(VDW )=1401.162 E(ELEC)=-21581.558 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=18.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17044.827 grad(E)=1.754 E(BOND)=549.672 E(ANGL)=237.346 | | E(DIHE)=2244.218 E(IMPR)=81.578 E(VDW )=1402.687 E(ELEC)=-21584.696 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=18.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17044.911 grad(E)=1.480 E(BOND)=549.801 E(ANGL)=237.260 | | E(DIHE)=2244.255 E(IMPR)=81.197 E(VDW )=1402.446 E(ELEC)=-21584.227 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=18.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17047.623 grad(E)=1.142 E(BOND)=548.328 E(ANGL)=237.579 | | E(DIHE)=2244.192 E(IMPR)=80.549 E(VDW )=1403.781 E(ELEC)=-21586.458 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=18.366 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17047.623 grad(E)=1.143 E(BOND)=548.327 E(ANGL)=237.579 | | E(DIHE)=2244.192 E(IMPR)=80.550 E(VDW )=1403.782 E(ELEC)=-21586.460 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=18.366 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17049.633 grad(E)=0.922 E(BOND)=547.552 E(ANGL)=237.087 | | E(DIHE)=2244.148 E(IMPR)=80.504 E(VDW )=1404.596 E(ELEC)=-21587.928 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=18.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17049.760 grad(E)=1.162 E(BOND)=547.415 E(ANGL)=236.998 | | E(DIHE)=2244.137 E(IMPR)=80.809 E(VDW )=1404.869 E(ELEC)=-21588.398 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=18.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.786 grad(E)=0.962 E(BOND)=547.442 E(ANGL)=236.148 | | E(DIHE)=2243.788 E(IMPR)=81.227 E(VDW )=1406.096 E(ELEC)=-21590.964 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=18.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17051.791 grad(E)=0.913 E(BOND)=547.414 E(ANGL)=236.173 | | E(DIHE)=2243.804 E(IMPR)=81.149 E(VDW )=1406.034 E(ELEC)=-21590.838 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=18.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17053.615 grad(E)=0.695 E(BOND)=547.444 E(ANGL)=235.964 | | E(DIHE)=2243.756 E(IMPR)=80.938 E(VDW )=1406.864 E(ELEC)=-21593.120 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=18.513 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17054.088 grad(E)=1.020 E(BOND)=547.771 E(ANGL)=235.994 | | E(DIHE)=2243.728 E(IMPR)=81.247 E(VDW )=1407.583 E(ELEC)=-21595.015 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=18.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17055.763 grad(E)=1.551 E(BOND)=548.515 E(ANGL)=236.430 | | E(DIHE)=2243.386 E(IMPR)=81.537 E(VDW )=1409.392 E(ELEC)=-21599.660 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=18.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17055.896 grad(E)=1.202 E(BOND)=548.269 E(ANGL)=236.278 | | E(DIHE)=2243.454 E(IMPR)=81.152 E(VDW )=1408.995 E(ELEC)=-21598.673 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=18.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17057.995 grad(E)=0.848 E(BOND)=548.947 E(ANGL)=236.498 | | E(DIHE)=2243.190 E(IMPR)=80.662 E(VDW )=1410.516 E(ELEC)=-21602.407 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=18.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17058.052 grad(E)=0.984 E(BOND)=549.153 E(ANGL)=236.594 | | E(DIHE)=2243.142 E(IMPR)=80.770 E(VDW )=1410.820 E(ELEC)=-21603.126 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=18.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17059.965 grad(E)=0.715 E(BOND)=549.566 E(ANGL)=236.368 | | E(DIHE)=2243.099 E(IMPR)=80.490 E(VDW )=1412.115 E(ELEC)=-21606.184 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=18.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17060.189 grad(E)=0.947 E(BOND)=549.971 E(ANGL)=236.386 | | E(DIHE)=2243.089 E(IMPR)=80.672 E(VDW )=1412.757 E(ELEC)=-21607.645 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=18.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17061.119 grad(E)=1.696 E(BOND)=550.745 E(ANGL)=236.084 | | E(DIHE)=2243.069 E(IMPR)=81.723 E(VDW )=1414.783 E(ELEC)=-21612.102 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=18.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-17061.481 grad(E)=1.060 E(BOND)=550.364 E(ANGL)=236.121 | | E(DIHE)=2243.073 E(IMPR)=80.878 E(VDW )=1414.067 E(ELEC)=-21610.561 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=18.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17063.079 grad(E)=0.740 E(BOND)=550.782 E(ANGL)=235.899 | | E(DIHE)=2242.998 E(IMPR)=80.908 E(VDW )=1415.415 E(ELEC)=-21613.630 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=18.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17063.173 grad(E)=0.912 E(BOND)=551.012 E(ANGL)=235.894 | | E(DIHE)=2242.979 E(IMPR)=81.135 E(VDW )=1415.845 E(ELEC)=-21614.581 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=18.393 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.703 grad(E)=0.805 E(BOND)=551.404 E(ANGL)=235.697 | | E(DIHE)=2242.834 E(IMPR)=81.325 E(VDW )=1417.214 E(ELEC)=-21617.644 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=18.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17064.779 grad(E)=0.998 E(BOND)=551.588 E(ANGL)=235.694 | | E(DIHE)=2242.796 E(IMPR)=81.585 E(VDW )=1417.605 E(ELEC)=-21618.495 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=18.324 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17066.353 grad(E)=0.833 E(BOND)=552.047 E(ANGL)=235.456 | | E(DIHE)=2242.706 E(IMPR)=81.620 E(VDW )=1419.498 E(ELEC)=-21622.081 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=18.263 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17066.354 grad(E)=0.817 E(BOND)=552.031 E(ANGL)=235.456 | | E(DIHE)=2242.708 E(IMPR)=81.602 E(VDW )=1419.461 E(ELEC)=-21622.013 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=18.264 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.859 grad(E)=0.595 E(BOND)=551.500 E(ANGL)=235.219 | | E(DIHE)=2242.779 E(IMPR)=81.152 E(VDW )=1420.820 E(ELEC)=-21623.736 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=18.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.175 grad(E)=0.837 E(BOND)=551.350 E(ANGL)=235.207 | | E(DIHE)=2242.843 E(IMPR)=81.150 E(VDW )=1421.814 E(ELEC)=-21624.960 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=18.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17069.010 grad(E)=1.502 E(BOND)=550.518 E(ANGL)=235.567 | | E(DIHE)=2242.842 E(IMPR)=81.668 E(VDW )=1424.480 E(ELEC)=-21628.382 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=18.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17069.356 grad(E)=0.930 E(BOND)=550.690 E(ANGL)=235.360 | | E(DIHE)=2242.836 E(IMPR)=81.074 E(VDW )=1423.529 E(ELEC)=-21627.183 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=18.157 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17070.530 grad(E)=0.744 E(BOND)=550.379 E(ANGL)=235.868 | | E(DIHE)=2242.732 E(IMPR)=80.895 E(VDW )=1425.248 E(ELEC)=-21629.887 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=18.128 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17070.530 grad(E)=0.739 E(BOND)=550.379 E(ANGL)=235.863 | | E(DIHE)=2242.732 E(IMPR)=80.892 E(VDW )=1425.236 E(ELEC)=-21629.869 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=18.128 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.558 grad(E)=0.552 E(BOND)=550.421 E(ANGL)=235.882 | | E(DIHE)=2242.607 E(IMPR)=80.787 E(VDW )=1426.316 E(ELEC)=-21631.829 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=18.134 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17071.739 grad(E)=0.770 E(BOND)=550.572 E(ANGL)=235.970 | | E(DIHE)=2242.539 E(IMPR)=80.959 E(VDW )=1427.010 E(ELEC)=-21633.065 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=18.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17072.607 grad(E)=1.164 E(BOND)=550.794 E(ANGL)=235.531 | | E(DIHE)=2242.485 E(IMPR)=81.264 E(VDW )=1428.826 E(ELEC)=-21635.902 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=18.169 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17072.682 grad(E)=0.892 E(BOND)=550.696 E(ANGL)=235.597 | | E(DIHE)=2242.496 E(IMPR)=81.020 E(VDW )=1428.420 E(ELEC)=-21635.278 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=18.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.777 grad(E)=0.655 E(BOND)=550.738 E(ANGL)=235.164 | | E(DIHE)=2242.510 E(IMPR)=80.916 E(VDW )=1429.812 E(ELEC)=-21637.335 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=18.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17073.806 grad(E)=0.762 E(BOND)=550.784 E(ANGL)=235.107 | | E(DIHE)=2242.516 E(IMPR)=81.003 E(VDW )=1430.084 E(ELEC)=-21637.729 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=18.184 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17074.911 grad(E)=0.617 E(BOND)=550.833 E(ANGL)=234.809 | | E(DIHE)=2242.596 E(IMPR)=80.989 E(VDW )=1431.285 E(ELEC)=-21639.800 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=18.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17075.063 grad(E)=0.854 E(BOND)=550.974 E(ANGL)=234.721 | | E(DIHE)=2242.643 E(IMPR)=81.208 E(VDW )=1431.939 E(ELEC)=-21640.903 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=18.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17075.949 grad(E)=0.963 E(BOND)=551.923 E(ANGL)=234.668 | | E(DIHE)=2242.793 E(IMPR)=81.281 E(VDW )=1433.807 E(ELEC)=-21644.775 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=18.169 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17076.034 grad(E)=0.719 E(BOND)=551.656 E(ANGL)=234.642 | | E(DIHE)=2242.756 E(IMPR)=81.079 E(VDW )=1433.374 E(ELEC)=-21643.893 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=18.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17077.044 grad(E)=0.502 E(BOND)=552.252 E(ANGL)=234.547 | | E(DIHE)=2242.632 E(IMPR)=81.023 E(VDW )=1434.323 E(ELEC)=-21646.248 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=18.180 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17077.307 grad(E)=0.702 E(BOND)=552.936 E(ANGL)=234.599 | | E(DIHE)=2242.536 E(IMPR)=81.202 E(VDW )=1435.131 E(ELEC)=-21648.204 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=18.190 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17078.036 grad(E)=1.110 E(BOND)=553.163 E(ANGL)=234.321 | | E(DIHE)=2242.431 E(IMPR)=81.733 E(VDW )=1436.837 E(ELEC)=-21651.034 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=18.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17078.169 grad(E)=0.774 E(BOND)=553.030 E(ANGL)=234.360 | | E(DIHE)=2242.458 E(IMPR)=81.367 E(VDW )=1436.349 E(ELEC)=-21650.239 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=18.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17079.205 grad(E)=0.601 E(BOND)=552.644 E(ANGL)=234.125 | | E(DIHE)=2242.551 E(IMPR)=81.268 E(VDW )=1437.482 E(ELEC)=-21651.728 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=18.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17079.250 grad(E)=0.729 E(BOND)=552.603 E(ANGL)=234.104 | | E(DIHE)=2242.576 E(IMPR)=81.355 E(VDW )=1437.775 E(ELEC)=-21652.105 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=18.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17080.276 grad(E)=0.754 E(BOND)=552.448 E(ANGL)=233.893 | | E(DIHE)=2242.471 E(IMPR)=81.473 E(VDW )=1438.968 E(ELEC)=-21653.994 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=18.277 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17080.282 grad(E)=0.816 E(BOND)=552.452 E(ANGL)=233.886 | | E(DIHE)=2242.464 E(IMPR)=81.530 E(VDW )=1439.073 E(ELEC)=-21654.156 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=18.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17081.073 grad(E)=0.970 E(BOND)=552.698 E(ANGL)=233.927 | | E(DIHE)=2242.307 E(IMPR)=81.695 E(VDW )=1440.320 E(ELEC)=-21656.600 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=18.319 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17081.119 grad(E)=0.771 E(BOND)=552.616 E(ANGL)=233.895 | | E(DIHE)=2242.336 E(IMPR)=81.536 E(VDW )=1440.079 E(ELEC)=-21656.138 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=18.311 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17082.058 grad(E)=0.512 E(BOND)=552.668 E(ANGL)=234.135 | | E(DIHE)=2242.369 E(IMPR)=81.144 E(VDW )=1440.954 E(ELEC)=-21657.972 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=18.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17082.121 grad(E)=0.634 E(BOND)=552.748 E(ANGL)=234.256 | | E(DIHE)=2242.385 E(IMPR)=81.145 E(VDW )=1441.252 E(ELEC)=-21658.582 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=18.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17082.974 grad(E)=0.589 E(BOND)=552.182 E(ANGL)=234.384 | | E(DIHE)=2242.429 E(IMPR)=80.982 E(VDW )=1442.113 E(ELEC)=-21659.753 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=18.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17083.039 grad(E)=0.768 E(BOND)=552.046 E(ANGL)=234.474 | | E(DIHE)=2242.446 E(IMPR)=81.043 E(VDW )=1442.430 E(ELEC)=-21660.175 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=18.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.650 grad(E)=0.881 E(BOND)=551.661 E(ANGL)=234.472 | | E(DIHE)=2242.307 E(IMPR)=81.155 E(VDW )=1443.723 E(ELEC)=-21661.718 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=18.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17083.726 grad(E)=0.633 E(BOND)=551.720 E(ANGL)=234.446 | | E(DIHE)=2242.340 E(IMPR)=80.969 E(VDW )=1443.396 E(ELEC)=-21661.334 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=18.555 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17084.475 grad(E)=0.457 E(BOND)=551.782 E(ANGL)=234.128 | | E(DIHE)=2242.278 E(IMPR)=80.908 E(VDW )=1444.047 E(ELEC)=-21662.413 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=18.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17084.897 grad(E)=0.634 E(BOND)=552.145 E(ANGL)=233.822 | | E(DIHE)=2242.191 E(IMPR)=81.030 E(VDW )=1445.046 E(ELEC)=-21664.028 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=18.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17085.522 grad(E)=1.123 E(BOND)=552.987 E(ANGL)=233.767 | | E(DIHE)=2242.190 E(IMPR)=81.207 E(VDW )=1446.964 E(ELEC)=-21667.503 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=18.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17085.694 grad(E)=0.741 E(BOND)=552.647 E(ANGL)=233.734 | | E(DIHE)=2242.189 E(IMPR)=80.919 E(VDW )=1446.348 E(ELEC)=-21666.404 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=18.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17086.621 grad(E)=0.537 E(BOND)=553.152 E(ANGL)=233.831 | | E(DIHE)=2242.210 E(IMPR)=80.500 E(VDW )=1447.654 E(ELEC)=-21668.779 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=18.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17086.647 grad(E)=0.626 E(BOND)=553.294 E(ANGL)=233.880 | | E(DIHE)=2242.216 E(IMPR)=80.493 E(VDW )=1447.915 E(ELEC)=-21669.245 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=18.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17087.469 grad(E)=0.646 E(BOND)=553.483 E(ANGL)=233.685 | | E(DIHE)=2242.205 E(IMPR)=80.472 E(VDW )=1448.877 E(ELEC)=-21671.003 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=18.667 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17087.511 grad(E)=0.809 E(BOND)=553.582 E(ANGL)=233.659 | | E(DIHE)=2242.204 E(IMPR)=80.570 E(VDW )=1449.152 E(ELEC)=-21671.495 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=18.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17088.143 grad(E)=0.813 E(BOND)=553.917 E(ANGL)=233.481 | | E(DIHE)=2242.175 E(IMPR)=80.660 E(VDW )=1450.330 E(ELEC)=-21673.534 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=18.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17088.192 grad(E)=0.618 E(BOND)=553.811 E(ANGL)=233.497 | | E(DIHE)=2242.181 E(IMPR)=80.521 E(VDW )=1450.077 E(ELEC)=-21673.103 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=18.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-17088.822 grad(E)=0.437 E(BOND)=553.750 E(ANGL)=233.411 | | E(DIHE)=2242.201 E(IMPR)=80.413 E(VDW )=1450.617 E(ELEC)=-21673.976 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=18.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-17089.143 grad(E)=0.596 E(BOND)=553.849 E(ANGL)=233.390 | | E(DIHE)=2242.235 E(IMPR)=80.495 E(VDW )=1451.378 E(ELEC)=-21675.177 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=18.582 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17089.950 grad(E)=0.761 E(BOND)=553.986 E(ANGL)=233.630 | | E(DIHE)=2242.286 E(IMPR)=80.568 E(VDW )=1452.657 E(ELEC)=-21677.690 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=18.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17089.956 grad(E)=0.701 E(BOND)=553.958 E(ANGL)=233.602 | | E(DIHE)=2242.281 E(IMPR)=80.526 E(VDW )=1452.557 E(ELEC)=-21677.499 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=18.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17090.580 grad(E)=0.826 E(BOND)=554.121 E(ANGL)=233.924 | | E(DIHE)=2242.208 E(IMPR)=80.604 E(VDW )=1453.784 E(ELEC)=-21679.815 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=18.468 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17090.615 grad(E)=0.657 E(BOND)=554.063 E(ANGL)=233.846 | | E(DIHE)=2242.221 E(IMPR)=80.487 E(VDW )=1453.550 E(ELEC)=-21679.380 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=18.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17091.403 grad(E)=0.448 E(BOND)=553.906 E(ANGL)=233.917 | | E(DIHE)=2242.221 E(IMPR)=80.264 E(VDW )=1454.403 E(ELEC)=-21680.694 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=18.451 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17091.522 grad(E)=0.594 E(BOND)=553.908 E(ANGL)=234.020 | | E(DIHE)=2242.224 E(IMPR)=80.293 E(VDW )=1454.897 E(ELEC)=-21681.436 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=18.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17092.158 grad(E)=0.729 E(BOND)=553.262 E(ANGL)=234.074 | | E(DIHE)=2242.288 E(IMPR)=80.328 E(VDW )=1455.927 E(ELEC)=-21682.557 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=18.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17092.171 grad(E)=0.635 E(BOND)=553.322 E(ANGL)=234.054 | | E(DIHE)=2242.280 E(IMPR)=80.270 E(VDW )=1455.798 E(ELEC)=-21682.420 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=18.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17092.761 grad(E)=0.600 E(BOND)=552.830 E(ANGL)=234.065 | | E(DIHE)=2242.246 E(IMPR)=80.396 E(VDW )=1456.641 E(ELEC)=-21683.463 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=18.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17092.766 grad(E)=0.548 E(BOND)=552.858 E(ANGL)=234.057 | | E(DIHE)=2242.248 E(IMPR)=80.354 E(VDW )=1456.571 E(ELEC)=-21683.378 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=18.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17093.338 grad(E)=0.510 E(BOND)=552.805 E(ANGL)=234.039 | | E(DIHE)=2242.192 E(IMPR)=80.396 E(VDW )=1457.169 E(ELEC)=-21684.504 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=18.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17093.393 grad(E)=0.685 E(BOND)=552.827 E(ANGL)=234.063 | | E(DIHE)=2242.169 E(IMPR)=80.515 E(VDW )=1457.422 E(ELEC)=-21684.973 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=18.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17093.937 grad(E)=0.659 E(BOND)=553.140 E(ANGL)=234.213 | | E(DIHE)=2242.127 E(IMPR)=80.504 E(VDW )=1458.296 E(ELEC)=-21686.816 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=18.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17093.947 grad(E)=0.577 E(BOND)=553.091 E(ANGL)=234.187 | | E(DIHE)=2242.132 E(IMPR)=80.456 E(VDW )=1458.193 E(ELEC)=-21686.602 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=18.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17094.535 grad(E)=0.416 E(BOND)=553.265 E(ANGL)=234.200 | | E(DIHE)=2242.107 E(IMPR)=80.375 E(VDW )=1458.757 E(ELEC)=-21687.760 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=18.335 | | 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= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-17094.727 grad(E)=0.599 E(BOND)=553.554 E(ANGL)=234.289 | | E(DIHE)=2242.085 E(IMPR)=80.464 E(VDW )=1459.319 E(ELEC)=-21688.896 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=18.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17095.210 grad(E)=0.874 E(BOND)=553.912 E(ANGL)=234.157 | | E(DIHE)=2241.995 E(IMPR)=80.571 E(VDW )=1460.561 E(ELEC)=-21690.814 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=18.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17095.292 grad(E)=0.611 E(BOND)=553.770 E(ANGL)=234.164 | | E(DIHE)=2242.019 E(IMPR)=80.406 E(VDW )=1460.214 E(ELEC)=-21690.286 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=18.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17095.940 grad(E)=0.476 E(BOND)=553.904 E(ANGL)=233.970 | | E(DIHE)=2242.055 E(IMPR)=80.251 E(VDW )=1461.068 E(ELEC)=-21691.640 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=18.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17095.954 grad(E)=0.549 E(BOND)=553.954 E(ANGL)=233.953 | | E(DIHE)=2242.063 E(IMPR)=80.273 E(VDW )=1461.217 E(ELEC)=-21691.872 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=18.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17096.575 grad(E)=0.439 E(BOND)=554.262 E(ANGL)=233.797 | | E(DIHE)=2242.031 E(IMPR)=80.274 E(VDW )=1462.100 E(ELEC)=-21693.502 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=18.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17096.594 grad(E)=0.518 E(BOND)=554.356 E(ANGL)=233.782 | | E(DIHE)=2242.027 E(IMPR)=80.331 E(VDW )=1462.287 E(ELEC)=-21693.844 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=18.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17097.097 grad(E)=0.692 E(BOND)=554.716 E(ANGL)=233.688 | | E(DIHE)=2242.087 E(IMPR)=80.498 E(VDW )=1463.348 E(ELEC)=-21695.837 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=18.263 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17097.104 grad(E)=0.616 E(BOND)=554.663 E(ANGL)=233.689 | | E(DIHE)=2242.080 E(IMPR)=80.445 E(VDW )=1463.233 E(ELEC)=-21695.624 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=18.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17097.592 grad(E)=0.543 E(BOND)=554.795 E(ANGL)=233.640 | | E(DIHE)=2242.108 E(IMPR)=80.484 E(VDW )=1464.195 E(ELEC)=-21697.205 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=18.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17097.593 grad(E)=0.520 E(BOND)=554.785 E(ANGL)=233.639 | | E(DIHE)=2242.106 E(IMPR)=80.469 E(VDW )=1464.155 E(ELEC)=-21697.139 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=18.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17098.091 grad(E)=0.400 E(BOND)=554.470 E(ANGL)=233.458 | | E(DIHE)=2242.112 E(IMPR)=80.451 E(VDW )=1464.806 E(ELEC)=-21697.838 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=18.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17098.205 grad(E)=0.581 E(BOND)=554.312 E(ANGL)=233.369 | | E(DIHE)=2242.119 E(IMPR)=80.553 E(VDW )=1465.306 E(ELEC)=-21698.365 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=18.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17098.518 grad(E)=0.869 E(BOND)=553.870 E(ANGL)=233.298 | | E(DIHE)=2242.201 E(IMPR)=80.664 E(VDW )=1466.446 E(ELEC)=-21699.556 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=18.304 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17098.616 grad(E)=0.551 E(BOND)=553.984 E(ANGL)=233.302 | | E(DIHE)=2242.173 E(IMPR)=80.482 E(VDW )=1466.068 E(ELEC)=-21699.166 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=18.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17099.138 grad(E)=0.389 E(BOND)=553.773 E(ANGL)=233.423 | | E(DIHE)=2242.195 E(IMPR)=80.387 E(VDW )=1466.710 E(ELEC)=-21700.130 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=18.315 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17099.246 grad(E)=0.538 E(BOND)=553.704 E(ANGL)=233.564 | | E(DIHE)=2242.213 E(IMPR)=80.426 E(VDW )=1467.168 E(ELEC)=-21700.808 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=18.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17099.651 grad(E)=0.738 E(BOND)=553.737 E(ANGL)=233.897 | | E(DIHE)=2242.191 E(IMPR)=80.601 E(VDW )=1468.231 E(ELEC)=-21702.784 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=18.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17099.698 grad(E)=0.542 E(BOND)=553.702 E(ANGL)=233.797 | | E(DIHE)=2242.195 E(IMPR)=80.461 E(VDW )=1467.969 E(ELEC)=-21702.302 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=18.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17100.246 grad(E)=0.381 E(BOND)=553.795 E(ANGL)=233.877 | | E(DIHE)=2242.173 E(IMPR)=80.392 E(VDW )=1468.766 E(ELEC)=-21703.779 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=18.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17100.272 grad(E)=0.461 E(BOND)=553.858 E(ANGL)=233.922 | | E(DIHE)=2242.168 E(IMPR)=80.426 E(VDW )=1468.982 E(ELEC)=-21704.174 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=18.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17100.815 grad(E)=0.370 E(BOND)=553.881 E(ANGL)=233.569 | | E(DIHE)=2242.179 E(IMPR)=80.427 E(VDW )=1469.707 E(ELEC)=-21705.183 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=18.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17100.874 grad(E)=0.495 E(BOND)=553.954 E(ANGL)=233.447 | | E(DIHE)=2242.186 E(IMPR)=80.503 E(VDW )=1470.039 E(ELEC)=-21705.637 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=18.445 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17101.192 grad(E)=0.890 E(BOND)=554.173 E(ANGL)=233.146 | | E(DIHE)=2242.111 E(IMPR)=80.876 E(VDW )=1471.046 E(ELEC)=-21707.216 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=18.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17101.283 grad(E)=0.584 E(BOND)=554.066 E(ANGL)=233.219 | | E(DIHE)=2242.134 E(IMPR)=80.630 E(VDW )=1470.721 E(ELEC)=-21706.712 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=18.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17101.736 grad(E)=0.430 E(BOND)=554.263 E(ANGL)=233.140 | | E(DIHE)=2242.102 E(IMPR)=80.601 E(VDW )=1471.432 E(ELEC)=-21707.953 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=18.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17101.741 grad(E)=0.476 E(BOND)=554.299 E(ANGL)=233.138 | | E(DIHE)=2242.098 E(IMPR)=80.627 E(VDW )=1471.518 E(ELEC)=-21708.101 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=18.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17102.161 grad(E)=0.377 E(BOND)=554.439 E(ANGL)=233.144 | | E(DIHE)=2242.159 E(IMPR)=80.536 E(VDW )=1472.041 E(ELEC)=-21709.190 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=18.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17102.232 grad(E)=0.533 E(BOND)=554.574 E(ANGL)=233.180 | | E(DIHE)=2242.199 E(IMPR)=80.575 E(VDW )=1472.364 E(ELEC)=-21709.854 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=18.556 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17102.549 grad(E)=0.704 E(BOND)=554.865 E(ANGL)=233.193 | | E(DIHE)=2242.250 E(IMPR)=80.704 E(VDW )=1473.162 E(ELEC)=-21711.469 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=18.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17102.595 grad(E)=0.502 E(BOND)=554.768 E(ANGL)=233.176 | | E(DIHE)=2242.236 E(IMPR)=80.581 E(VDW )=1472.952 E(ELEC)=-21711.049 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=18.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17103.034 grad(E)=0.356 E(BOND)=554.818 E(ANGL)=233.061 | | E(DIHE)=2242.162 E(IMPR)=80.605 E(VDW )=1473.437 E(ELEC)=-21711.836 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=18.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17103.102 grad(E)=0.480 E(BOND)=554.899 E(ANGL)=233.031 | | E(DIHE)=2242.122 E(IMPR)=80.705 E(VDW )=1473.721 E(ELEC)=-21712.289 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=18.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17103.500 grad(E)=0.588 E(BOND)=554.778 E(ANGL)=232.982 | | E(DIHE)=2241.980 E(IMPR)=80.810 E(VDW )=1474.363 E(ELEC)=-21713.089 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=18.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17103.509 grad(E)=0.510 E(BOND)=554.782 E(ANGL)=232.981 | | E(DIHE)=2241.997 E(IMPR)=80.760 E(VDW )=1474.281 E(ELEC)=-21712.989 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=18.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17103.959 grad(E)=0.377 E(BOND)=554.608 E(ANGL)=233.052 | | E(DIHE)=2241.917 E(IMPR)=80.652 E(VDW )=1474.835 E(ELEC)=-21713.700 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=18.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17103.964 grad(E)=0.418 E(BOND)=554.600 E(ANGL)=233.069 | | E(DIHE)=2241.908 E(IMPR)=80.663 E(VDW )=1474.903 E(ELEC)=-21713.786 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=18.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17104.373 grad(E)=0.347 E(BOND)=554.479 E(ANGL)=233.195 | | E(DIHE)=2241.887 E(IMPR)=80.598 E(VDW )=1475.308 E(ELEC)=-21714.501 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=18.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17104.426 grad(E)=0.478 E(BOND)=554.464 E(ANGL)=233.291 | | E(DIHE)=2241.880 E(IMPR)=80.627 E(VDW )=1475.516 E(ELEC)=-21714.862 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=18.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17104.702 grad(E)=0.721 E(BOND)=554.433 E(ANGL)=233.560 | | E(DIHE)=2241.803 E(IMPR)=80.812 E(VDW )=1475.943 E(ELEC)=-21715.849 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=18.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17104.755 grad(E)=0.497 E(BOND)=554.418 E(ANGL)=233.466 | | E(DIHE)=2241.824 E(IMPR)=80.672 E(VDW )=1475.819 E(ELEC)=-21715.567 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=18.411 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.136 grad(E)=0.381 E(BOND)=554.383 E(ANGL)=233.508 | | E(DIHE)=2241.738 E(IMPR)=80.683 E(VDW )=1476.059 E(ELEC)=-21716.055 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=18.366 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17105.146 grad(E)=0.443 E(BOND)=554.393 E(ANGL)=233.525 | | E(DIHE)=2241.723 E(IMPR)=80.717 E(VDW )=1476.106 E(ELEC)=-21716.146 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=18.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.460 grad(E)=0.474 E(BOND)=554.341 E(ANGL)=233.339 | | E(DIHE)=2241.668 E(IMPR)=80.778 E(VDW )=1476.320 E(ELEC)=-21716.391 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=18.319 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17105.461 grad(E)=0.480 E(BOND)=554.341 E(ANGL)=233.337 | | E(DIHE)=2241.668 E(IMPR)=80.782 E(VDW )=1476.323 E(ELEC)=-21716.394 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=18.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17105.798 grad(E)=0.397 E(BOND)=554.353 E(ANGL)=233.103 | | E(DIHE)=2241.677 E(IMPR)=80.851 E(VDW )=1476.512 E(ELEC)=-21716.726 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=18.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17105.799 grad(E)=0.425 E(BOND)=554.360 E(ANGL)=233.089 | | E(DIHE)=2241.678 E(IMPR)=80.869 E(VDW )=1476.527 E(ELEC)=-21716.751 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=18.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17106.162 grad(E)=0.301 E(BOND)=554.504 E(ANGL)=232.973 | | E(DIHE)=2241.709 E(IMPR)=80.914 E(VDW )=1476.652 E(ELEC)=-21717.320 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=18.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17106.213 grad(E)=0.404 E(BOND)=554.628 E(ANGL)=232.936 | | E(DIHE)=2241.729 E(IMPR)=81.003 E(VDW )=1476.724 E(ELEC)=-21717.628 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=18.249 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17106.564 grad(E)=0.512 E(BOND)=554.994 E(ANGL)=232.949 | | E(DIHE)=2241.775 E(IMPR)=80.986 E(VDW )=1476.795 E(ELEC)=-21718.478 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=18.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17106.565 grad(E)=0.485 E(BOND)=554.970 E(ANGL)=232.945 | | E(DIHE)=2241.773 E(IMPR)=80.977 E(VDW )=1476.791 E(ELEC)=-21718.434 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=18.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17106.855 grad(E)=0.484 E(BOND)=555.227 E(ANGL)=232.998 | | E(DIHE)=2241.754 E(IMPR)=80.859 E(VDW )=1476.821 E(ELEC)=-21718.966 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=18.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17106.864 grad(E)=0.405 E(BOND)=555.178 E(ANGL)=232.983 | | E(DIHE)=2241.756 E(IMPR)=80.843 E(VDW )=1476.816 E(ELEC)=-21718.887 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=18.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.174 grad(E)=0.296 E(BOND)=555.092 E(ANGL)=232.843 | | E(DIHE)=2241.761 E(IMPR)=80.772 E(VDW )=1476.832 E(ELEC)=-21718.932 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=18.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.268 grad(E)=0.430 E(BOND)=555.077 E(ANGL)=232.752 | | E(DIHE)=2241.767 E(IMPR)=80.781 E(VDW )=1476.851 E(ELEC)=-21718.973 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=18.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17107.474 grad(E)=0.691 E(BOND)=555.054 E(ANGL)=232.682 | | E(DIHE)=2241.898 E(IMPR)=80.778 E(VDW )=1476.828 E(ELEC)=-21719.211 | | E(HARM)=0.000 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=18.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17107.539 grad(E)=0.442 E(BOND)=555.039 E(ANGL)=232.691 | | E(DIHE)=2241.854 E(IMPR)=80.687 E(VDW )=1476.834 E(ELEC)=-21719.134 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=18.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.875 grad(E)=0.340 E(BOND)=555.086 E(ANGL)=232.713 | | E(DIHE)=2241.884 E(IMPR)=80.658 E(VDW )=1476.766 E(ELEC)=-21719.499 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=18.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17107.895 grad(E)=0.425 E(BOND)=555.126 E(ANGL)=232.736 | | E(DIHE)=2241.895 E(IMPR)=80.687 E(VDW )=1476.746 E(ELEC)=-21719.612 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=18.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17108.086 grad(E)=0.636 E(BOND)=555.210 E(ANGL)=232.839 | | E(DIHE)=2241.825 E(IMPR)=80.830 E(VDW )=1476.645 E(ELEC)=-21720.034 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=18.427 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17108.126 grad(E)=0.431 E(BOND)=555.171 E(ANGL)=232.799 | | E(DIHE)=2241.845 E(IMPR)=80.719 E(VDW )=1476.673 E(ELEC)=-21719.910 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=18.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17108.431 grad(E)=0.283 E(BOND)=555.091 E(ANGL)=232.880 | | E(DIHE)=2241.796 E(IMPR)=80.624 E(VDW )=1476.580 E(ELEC)=-21720.032 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=18.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17108.465 grad(E)=0.362 E(BOND)=555.086 E(ANGL)=232.940 | | E(DIHE)=2241.774 E(IMPR)=80.626 E(VDW )=1476.538 E(ELEC)=-21720.088 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=18.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17108.788 grad(E)=0.278 E(BOND)=554.734 E(ANGL)=232.907 | | E(DIHE)=2241.772 E(IMPR)=80.570 E(VDW )=1476.403 E(ELEC)=-21719.844 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=18.480 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17108.833 grad(E)=0.380 E(BOND)=554.586 E(ANGL)=232.916 | | E(DIHE)=2241.773 E(IMPR)=80.593 E(VDW )=1476.333 E(ELEC)=-21719.712 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=18.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.141 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.251 E(NOE)= 3.142 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.663 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 45 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.141 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.251 E(NOE)= 3.142 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.092 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.142 E(NOE)= 1.011 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.662 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.142 E(NOE)= 1.002 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.479 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.179 E(NOE)= 1.598 ========== spectrum 1 restraint 214 ========== set-i-atoms 53 ARG HB1 set-j-atoms 65 VAL HN R= 4.860 NOE= 0.00 (- 0.00/+ 4.76) Delta= -0.100 E(NOE)= 0.505 ========== spectrum 1 restraint 227 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE1 R= 6.924 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.377 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.147 E(NOE)= 1.082 ========== spectrum 1 restraint 672 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.620 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 766 ========== set-i-atoms 48 ARG HD1 set-j-atoms 49 SER HN R= 5.700 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.200 E(NOE)= 1.999 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 11 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 11 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.168617E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.840 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.839626 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 48 C | 49 N ) 1.278 1.329 -0.051 0.648 250.000 ( 56 C | 57 N ) 1.271 1.329 -0.058 0.845 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186951E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ2 ) 114.922 109.469 5.452 0.453 50.000 ( 19 CB | 19 OG | 19 HG ) 103.475 109.497 -6.022 0.552 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.848 108.693 5.155 0.405 50.000 ( 46 CB | 46 OG | 46 HG ) 103.904 109.497 -5.593 0.477 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.971 120.002 -5.030 0.385 50.000 ( 56 CA | 56 CB | 56 HB2 ) 100.633 109.283 -8.650 1.140 50.000 ( 56 CD | 56 CE | 56 HE1 ) 114.506 108.724 5.783 0.509 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.809 120.002 -5.193 0.411 50.000 ( 63 N | 63 CA | 63 C ) 105.264 111.140 -5.876 2.629 250.000 ( 68 N | 68 CA | 68 HA ) 100.352 108.051 -7.699 0.903 50.000 ( 80 N | 80 CA | 80 C ) 105.534 111.140 -5.605 2.393 250.000 ( 80 C | 81 N | 81 HN ) 124.262 119.249 5.013 0.383 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.943 120.002 -5.059 0.390 50.000 ( 89 N | 89 CA | 89 C ) 105.478 111.140 -5.662 2.441 250.000 ( 97 N | 97 CA | 97 HA ) 102.635 108.051 -5.416 0.447 50.000 ( 97 HA | 97 CA | 97 C ) 103.765 108.991 -5.226 0.416 50.000 ( 97 CB | 97 CA | 97 C ) 115.430 110.109 5.320 2.156 250.000 ( 98 N | 98 CA | 98 C ) 106.522 112.500 -5.978 2.722 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.099 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09893 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 170.987 180.000 9.013 2.474 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -174.387 180.000 -5.613 0.960 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 174.150 180.000 5.850 1.043 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 167.942 180.000 12.058 4.429 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 171.071 180.000 8.929 2.429 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.013 180.000 7.987 1.943 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) -174.566 180.000 -5.434 0.900 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 173.364 180.000 6.636 1.342 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.482 180.000 -6.518 1.294 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.966 180.000 10.034 3.067 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -173.935 180.000 -6.065 1.120 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.429 180.000 5.571 0.945 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 167.539 180.000 12.461 4.730 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.953 180.000 -5.047 0.776 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -170.115 180.000 -9.885 2.976 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.281 180.000 6.719 1.375 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.707 180.000 -6.293 1.207 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -174.895 180.000 -5.105 0.794 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.477 180.000 -5.523 0.929 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.707 180.000 -5.293 0.853 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 170.824 180.000 9.176 2.565 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.988 180.000 -5.012 0.765 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.694 180.000 5.306 0.858 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.158 180.000 5.842 1.040 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -173.903 180.000 -6.097 1.132 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -172.320 180.000 -7.680 1.797 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.853 180.000 5.147 0.807 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 27 RMS deviation= 1.536 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.53568 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 27.0000 (real) X-PLOR> X-PLOR> if ($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 4791 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4791 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 177518 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3704.589 grad(E)=2.667 E(BOND)=55.853 E(ANGL)=192.327 | | E(DIHE)=448.355 E(IMPR)=80.593 E(VDW )=-450.533 E(ELEC)=-4055.864 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=18.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4791 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_3.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= 4791 current= 0 HEAP: maximum use= 2455263 current use= 822672 X-PLOR: total CPU time= 881.7600 s X-PLOR: entry time at 09:06:01 28-Dec-04 X-PLOR: exit time at 09:20:43 28-Dec-04